Daily Papers

Clustering tabular data remains a significant open challenge in data analysis and machine learning. Unlike for image data, similarity between tabular records often varies across datasets, making the definition of clusters highly dataset-dependent. Furthermore, the absence of supervised signals complicates hyperparameter tuning in deep learning clustering methods, frequently resulting in unstable performance. To address these issues and reduce the need for per-dataset tuning, we adopt an emerging approach in deep learning: zero-shot learning. We propose ZEUS, a self-contained model capable of clustering new datasets without any additional training or fine-tuning. It operates by decomposing complex datasets into meaningful components that can then be clustered effectively. Thanks to pre-training on synthetic datasets generated from a latent-variable prior, it generalizes across various datasets without requiring user intervention. To the best of our knowledge, ZEUS is the first zero-shot method capable of generating embeddings for tabular data in a fully unsupervised manner. Experimental results demonstrate that it performs on par with or better than traditional clustering algorithms and recent deep learning-based methods, while being significantly faster and more user-friendly.

The "thinking with images" paradigm represents a pivotal shift in the reasoning of Vision Language Models (VLMs), moving from text-dominant chain-of-thought to image-interactive reasoning. By invoking visual tools or generating intermediate visual representations, VLMs can iteratively attend to fine-grained regions, enabling deeper image understanding and more faithful multimodal reasoning. As an emerging paradigm, however, it still leaves substantial room for exploration in data construction accuracy, structural design, and broader application scenarios, which offer rich opportunities for advancing multimodal reasoning. To further advance this line of work, we present DeepSketcher, a comprehensive suite comprising both an image-text interleaved dataset and a self-contained model. The dataset contains 31k chain-of-thought (CoT) reasoning trajectories with diverse tool calls and resulting edited images, covering a wide range of data types and manipulation instructions with high annotation accuracy. Building on this resource, we design a model that performs interleaved image-text reasoning and natively generates "visual thoughts" by operating directly in the visual embedding space, rather than invoking external tools and repeatedly re-encoding generated images. This design enables tool-free and more flexible "thinking with images". Extensive experiments on multimodal reasoning benchmarks demonstrate strong performance, validating both the utility of the dataset and the effectiveness of the model design.

Style transfer has been widely applied to give real-world images a new artistic look. However, given a stylized image, the attempts to use typical style transfer methods for de-stylization or transferring it again into another style usually lead to artifacts or undesired results. We realize that these issues are originated from the content inconsistency between the original image and its stylized output. Therefore, in this paper we advance to keep the content information of the input image during the process of style transfer by the power of steganography, with two approaches proposed: a two-stage model and an end-to-end model. We conduct extensive experiments to successfully verify the capacity of our models, in which both of them are able to not only generate stylized images of quality comparable with the ones produced by typical style transfer methods, but also effectively eliminate the artifacts introduced in reconstructing original input from a stylized image as well as performing multiple times of style transfer in series.

Motivated by suggested question generation in conversational news recommendation systems, we propose a model for generating question-answer pairs (QA pairs) with self-contained, summary-centric questions and length-constrained, article-summarizing answers. We begin by collecting a new dataset of news articles with questions as titles and pairing them with summaries of varying length. This dataset is used to learn a QA pair generation model producing summaries as answers that balance brevity with sufficiency jointly with their corresponding questions. We then reinforce the QA pair generation process with a differentiable reward function to mitigate exposure bias, a common problem in natural language generation. Both automatic metrics and human evaluation demonstrate these QA pairs successfully capture the central gists of the articles and achieve high answer accuracy.

Vision-Language Models (VLMs) often suffer from visual hallucinations, saying things that are not actually in the image, and language shortcuts, where they skip the visual part and just rely on text priors. These issues arise because most post-training methods for VLMs rely on simple verifiable answer matching and supervise only final outputs, leaving intermediate visual reasoning without explicit guidance. As a result, VLMs receive sparse visual signals and often learn to prioritize language-based reasoning over visual perception. To mitigate this, some existing methods add visual supervision using human annotations or distilled labels from external large models. However, human annotations are labor-intensive and costly, and because external signals cannot adapt to the evolving policy, they cause distributional shifts that can lead to reward hacking. In this paper, we introduce Vision-SR1, a self-rewarding method that improves visual reasoning without relying on external visual supervisions via reinforcement learning. Vision-SR1 decomposes VLM reasoning into two stages: visual perception and language reasoning. The model is first prompted to produce self-contained visual perceptions that are sufficient to answer the question without referring back the input image. To validate this self-containment, the same VLM model is then re-prompted to perform language reasoning using only the generated perception as input to compute reward. This self-reward is combined with supervision on final outputs, providing a balanced training signal that strengthens both visual perception and language reasoning. Our experiments demonstrate that Vision-SR1 improves visual reasoning, mitigates visual hallucinations, and reduces reliance on language shortcuts across diverse vision-language tasks.

We present a novel approach for generating minority samples that live on low-density regions of a data manifold. Our framework is built upon diffusion models, leveraging the principle of guided sampling that incorporates an arbitrary energy-based guidance during inference time. The key defining feature of our sampler lies in its self-contained nature, \ie, implementable solely with a pretrained model. This distinguishes our sampler from existing techniques that require expensive additional components (like external classifiers) for minority generation. Specifically, we first estimate the likelihood of features within an intermediate latent sample by evaluating a reconstruction loss w.r.t. its posterior mean. The generation then proceeds with the minimization of the estimated likelihood, thereby encouraging the emergence of minority features in the latent samples of subsequent timesteps. To further improve the performance of our sampler, we provide several time-scheduling techniques that properly manage the influence of guidance over inference steps. Experiments on benchmark real datasets demonstrate that our approach can greatly improve the capability of creating realistic low-likelihood minority instances over the existing techniques without the reliance on costly additional elements. Code is available at https://github.com/soobin-um/sg-minority.

Instruction-tuned large language models (IT-LLMs) exhibit strong zero-shot reasoning, yet their ability to execute simple, self-contained instructions remains underexplored, despite this being foundational to complex instruction-following. We evaluate 20 IT-LLMs on modified MMLU and MMLU-Pro benchmarks, by systematically varying the format of option labels (alphabetic, numeric, Roman) while keeping their meaning identical under four paradigms, namely: (1) With explicit instructions, label changes cause large performance shifts (e.g., -30.45\% for Roman vs. numeric), revealing instruction-format bias. (2) Without instructions, performance drops further (up to -10.84\%) and label sensitivity intensifies, underscoring the role of explicit guidance. (3) When option contents are removed, models fail random-choice baselines except with numeric labels, suggesting weak adherence to atomic directives. (4) Three-shot exemplars yield no significant gains in robustness or fidelity, and generation analyses show persistent label errors, especially for non-numeric formats. Across model sizes, larger LLMs achieve higher accuracy but remain inconsistent in instruction adherence. These results expose the insufficiencies of current instruction-tuning paradigms and highlight the need for evaluation methods and training strategies that explicitly target atomic instruction-following.

Large Language Models (LLMs) have recently demonstrated remarkable capabilities in natural language processing tasks and beyond. This success of LLMs has led to a large influx of research contributions in this direction. These works encompass diverse topics such as architectural innovations, better training strategies, context length improvements, fine-tuning, multi-modal LLMs, robotics, datasets, benchmarking, efficiency, and more. With the rapid development of techniques and regular breakthroughs in LLM research, it has become considerably challenging to perceive the bigger picture of the advances in this direction. Considering the rapidly emerging plethora of literature on LLMs, it is imperative that the research community is able to benefit from a concise yet comprehensive overview of the recent developments in this field. This article provides an overview of the existing literature on a broad range of LLM-related concepts. Our self-contained comprehensive overview of LLMs discusses relevant background concepts along with covering the advanced topics at the frontier of research in LLMs. This review article is intended to not only provide a systematic survey but also a quick comprehensive reference for the researchers and practitioners to draw insights from extensive informative summaries of the existing works to advance the LLM research.

This paper provides a self-contained, from-scratch, exposition of key algorithms for instruction tuning of models: SFT, Rejection Sampling, REINFORCE, Trust Region Policy Optimization (TRPO), Proximal Policy Optimization (PPO), Group Relative Policy Optimization (GRPO), and Direct Preference Optimization (DPO). Explanations of these algorithms often assume prior knowledge, lack critical details, and/or are overly generalized and complex. Here, each method is discussed and developed step by step using simplified and explicit notation focused on LLMs, aiming to eliminate ambiguity and provide a clear and intuitive understanding of the concepts. By minimizing detours into the broader RL literature and connecting concepts to LLMs, we eliminate superfluous abstractions and reduce cognitive overhead. Following this exposition, we provide a literature review of new techniques and approaches beyond those detailed. Finally, new ideas for research and exploration in the form of GRAPE (Generalized Relative Advantage Policy Evolution) are presented.

This survey reviews text-to-image diffusion models in the context that diffusion models have emerged to be popular for a wide range of generative tasks. As a self-contained work, this survey starts with a brief introduction of how a basic diffusion model works for image synthesis, followed by how condition or guidance improves learning. Based on that, we present a review of state-of-the-art methods on text-conditioned image synthesis, i.e., text-to-image. We further summarize applications beyond text-to-image generation: text-guided creative generation and text-guided image editing. Beyond the progress made so far, we discuss existing challenges and promising future directions.

Modern front-end (FE) development, especially when leveraging the unique features of frameworks like React and Vue, presents distinctive challenges. These include managing modular architectures, ensuring synchronization between data and visual outputs for declarative rendering, and adapting reusable components to various scenarios. Such complexities make it particularly difficult for state-of-the-art large vision-language models (VLMs) to generate accurate and functional code directly from design images. To address these challenges, we propose a reflective agentic workflow that synthesizes high-quality image-text data to capture the diverse characteristics of FE development. This workflow automates the extraction of self-containedA \textbf{self-contained code snippet is one that encapsulates all necessary logic, styling, and dependencies, ensuring it functions independently without requiring external imports or context.} code snippets from real-world projects, renders the corresponding visual outputs, and generates detailed descriptions that link design elements to functional code. To further expand the scope and utility of the synthesis, we introduce three data synthesis strategies: Evolution-based synthesis, which enables scalable and diverse dataset expansion; Waterfall-Model-based synthesis, which generates logically coherent code derived from system requirements; and Additive Development synthesis, which iteratively increases the complexity of human-authored components. We build a large vision-language model, Flame, trained on the synthesized datasets and demonstrate its effectiveness in generating React code via the pass@k metric. Our results suggest that a code VLM trained to interpret images before code generation may achieve better performance.

This paper presents two self-contained tutorials on stance detection in Twitter data using BERT fine-tuning and prompting large language models (LLMs). The first tutorial explains BERT architecture and tokenization, guiding users through training, tuning, and evaluating standard and domain-specific BERT models with HuggingFace transformers. The second focuses on constructing prompts and few-shot examples to elicit stances from ChatGPT and open-source FLAN-T5 without fine-tuning. Various prompting strategies are implemented and evaluated using confusion matrices and macro F1 scores. The tutorials provide code, visualizations, and insights revealing the strengths of few-shot ChatGPT and FLAN-T5 which outperform fine-tuned BERTs. By covering both model fine-tuning and prompting-based techniques in an accessible, hands-on manner, these tutorials enable learners to gain applied experience with cutting-edge methods for stance detection.

State-of-art NPUs are typically architected as a self-contained sub-system with multiple heterogeneous hardware computing modules, and a dataflow-driven programming model. There lacks well-established methodology and tools in the industry to evaluate and compare the performance of NPUs from different architectures. We present an event-based performance modeling framework, VPU-EM, targeting scalable performance evaluation of modern NPUs across diversified AI workloads. The framework adopts high-level event-based system-simulation methodology to abstract away design details for speed, while maintaining hardware pipelining, concurrency and interaction with software task scheduling. It is natively developed in Python and built to interface directly with AI frameworks such as Tensorflow, PyTorch, ONNX and OpenVINO, linking various in-house NPU graph compilers to achieve optimized full model performance. Furthermore, VPU-EM also provides the capability to model power characteristics of NPU in Power-EM mode to enable joint performance/power analysis. Using VPU-EM, we conduct performance/power analysis of models from representative neural network architecture. We demonstrate that even though this framework is developed for Intel VPU, an Intel in-house NPU IP technology, the methodology can be generalized for analysis of modern NPUs.

Lifelong learning enables large language models (LLMs) to adapt to evolving information by continually updating their internal knowledge. An ideal system should support efficient, wide-ranging updates while preserving existing capabilities and ensuring reliable deployment. Model editing stands out as a promising solution for this goal, offering a focused and efficient way to revise a model's internal knowledge. Although recent paradigms have made notable progress, they often struggle to meet the demands of practical lifelong adaptation at scale. To bridge this gap, we propose ULTRAEDIT-a fundamentally new editing solution that is training-, subject- and memory-free, making it particularly well-suited for ultra-scalable, real-world lifelong model editing. ULTRAEDIT performs editing through a self-contained process that relies solely on lightweight linear algebra operations to compute parameter shifts, enabling fast and consistent parameter modifications with minimal overhead. To improve scalability in lifelong settings, ULTRAEDIT employs a lifelong normalization strategy that continuously updates feature statistics across turns, allowing it to adapt to distributional shifts and maintain consistency over time. ULTRAEDIT achieves editing speeds over 7x faster than the previous state-of-the-art method-which was also the fastest known approach-while consuming less than 1/3 the VRAM, making it the only method currently capable of editing a 7B LLM on a 24GB consumer-grade GPU. Furthermore, we construct ULTRAEDITBENCH-the largest dataset in the field to date, with over 2M editing pairs-and demonstrate that our method supports up to 1M edits while maintaining high accuracy. Comprehensive experiments on four datasets and six models show that ULTRAEDIT consistently achieves superior performance across diverse model editing scenarios. Our code is available at: https://github.com/XiaojieGu/UltraEdit.

We propose a principled and effective framework for one-step generative modeling. We introduce the notion of average velocity to characterize flow fields, in contrast to instantaneous velocity modeled by Flow Matching methods. A well-defined identity between average and instantaneous velocities is derived and used to guide neural network training. Our method, termed the MeanFlow model, is self-contained and requires no pre-training, distillation, or curriculum learning. MeanFlow demonstrates strong empirical performance: it achieves an FID of 3.43 with a single function evaluation (1-NFE) on ImageNet 256x256 trained from scratch, significantly outperforming previous state-of-the-art one-step diffusion/flow models. Our study substantially narrows the gap between one-step diffusion/flow models and their multi-step predecessors, and we hope it will motivate future research to revisit the foundations of these powerful models.

We present CM3Leon (pronounced "Chameleon"), a retrieval-augmented, token-based, decoder-only multi-modal language model capable of generating and infilling both text and images. CM3Leon uses the CM3 multi-modal architecture but additionally shows the extreme benefits of scaling up and tuning on more diverse instruction-style data. It is the first multi-modal model trained with a recipe adapted from text-only language models, including a large-scale retrieval-augmented pre-training stage and a second multi-task supervised fine-tuning (SFT) stage. It is also a general-purpose model that can do both text-to-image and image-to-text generation, allowing us to introduce self-contained contrastive decoding methods that produce high-quality outputs. Extensive experiments demonstrate that this recipe is highly effective for multi-modal models. CM3Leon achieves state-of-the-art performance in text-to-image generation with 5x less training compute than comparable methods (zero-shot MS-COCO FID of 4.88). After SFT, CM3Leon can also demonstrate unprecedented levels of controllability in tasks ranging from language-guided image editing to image-controlled generation and segmentation.

Understanding and reasoning about entire software repositories is an essential capability for intelligent software engineering tools. While existing benchmarks such as CoSQA and CodeQA have advanced the field, they predominantly focus on small, self-contained code snippets. These setups fail to capture the complexity of real-world repositories, where effective understanding and reasoning often require navigating multiple files, understanding software architecture, and grounding answers in long-range code dependencies. In this paper, we present SWE-QA, a repository-level code question answering (QA) benchmark designed to facilitate research on automated QA systems in realistic code environments. SWE-QA involves 576 high-quality question-answer pairs spanning diverse categories, including intention understanding, cross-file reasoning, and multi-hop dependency analysis. To construct SWE-QA, we first crawled 77,100 GitHub issues from 11 popular repositories. Based on an analysis of naturally occurring developer questions extracted from these issues, we developed a two-level taxonomy of repository-level questions and constructed a set of seed questions for each category. For each category, we manually curated and validated questions and collected their corresponding answers. As a prototype application, we further develop SWE-QA-Agent, an agentic framework in which LLM agents reason and act to find answers automatically. We evaluate six advanced LLMs on SWE-QA under various context augmentation strategies. Experimental results highlight the promise of LLMs, particularly our SWE-QA-Agent framework, in addressing repository-level QA, while also revealing open challenges and pointing to future research directions.

Software testing is a crucial phase in the software life cycle, helping identify potential risks and reduce maintenance costs. With the advancement of Large Language Models (LLMs), researchers have proposed an increasing number of LLM-based software testing techniques, particularly in the area of test case generation. Despite the growing interest, limited efforts have been made to thoroughly evaluate the actual capabilities of LLMs in this task. In this paper, we introduce TestBench, a benchmark for class-level LLM-based test case generation. We construct a dataset of 108 Java programs from 9 real-world, large-scale projects on GitHub, each representing a different thematic domain. We then design three distinct types of prompts based on context descriptions, including self-contained context, full context, and simple context. Besides, we propose a fine-grained evaluation framework that considers five aspects of test cases: syntactic correctness, compilation correctness, test correctness, code coverage rate, and defect detection rate. Furthermore, we propose a heuristic algorithm to repair erroneous test cases generated by LLMs. We evaluate CodeLlama-13b, GPT-3.5, and GPT-4 on the TestBench, and our experimental results indicate that larger models demonstrate a greater ability to effectively utilize contextual information, thus generating higher-quality test cases. Smaller models may struggle with the noise introduced by the extensive information contained within the full context. However, when using the simplified version, namely the simple context, which is derived from the full context via abstract syntax tree analysis, the performance of these models improves significantly. Our analysis highlights the current progress and pinpoints future directions to further enhance the effectiveness of models by handling contextual information for test case generation.

Code understanding and generation have fast become some of the most popular applications of language models (LMs). Nonetheless, research on multilingual aspects of Code-LMs (i.e., LMs for code generation) such as cross-lingual transfer between different programming languages, language-specific data augmentation, and post-hoc LM adaptation, alongside exploitation of data sources other than the original textual content, has been much sparser than for their natural language counterparts. In particular, most mainstream Code-LMs have been pre-trained on source code files alone. In this work, we investigate the prospect of leveraging readily available compiler intermediate representations (IR) - shared across programming languages - to improve the multilingual capabilities of Code-LMs and facilitate cross-lingual transfer. To this end, we first compile SLTrans, a parallel dataset consisting of nearly 4M self-contained source code files coupled with respective intermediate representations. Next, starting from various base Code-LMs (ranging in size from 1.1B to 7.3B parameters), we carry out continued causal language modelling training on SLTrans, forcing the Code-LMs to (1) learn the IR language and (2) align the IR constructs with respective constructs of various programming languages. Our resulting models, dubbed IRCoder, display sizeable and consistent gains across a wide variety of code generation tasks and metrics, including prompt robustness, multilingual code completion, code understanding, and instruction following.

For CLIP-based prompt tuning, introducing more data as additional knowledge for enhancing fine-tuning process is proved to be an effective approach. Existing data amplification strategies for prompt tuning typically rely on external knowledge (e.g., large language models or pre-structured knowledge bases), resulting in higher costs for data collection and processing, while generally ignoring further utilization of features in image modality. To address this, we propose Augmentation-driven Prompt Tuning (AugPT), a self-contained distillation-based prompt tuning approach using only internal augmentation on raw dataset to better exploit known features. Specifically, AugPT employs self-supervised augmentation on unlabeled images in the training set, and introduces a novel gating mechanism based on consensus test, reusing the pre-trained prompt tuning backbone model to spontaneously filter noisy samples, further enhancing the quality of augmented views. Extensive experiments validate that AugPT simultaneously enhances model performance and generalization capability without using appended external knowledge. The code of AugPT is available at: https://github.com/JREion/AugPT .

Code generation models based on the pre-training and fine-tuning paradigm have been increasingly attempted by both academia and industry, resulting in well-known industrial models such as Codex, CodeGen, and PanGu-Coder. To evaluate the effectiveness of these models, multiple existing benchmarks are proposed, including only cases of generating a standalone function, i.e., a function that may invoke or access only built-in functions and standard libraries. However, non-standalone functions, which typically are not included in the existing benchmarks, constitute more than 70% of the functions in popular open-source projects, and evaluating models' effectiveness on standalone functions cannot reflect these models' effectiveness on pragmatic code generation scenarios. To help bridge the preceding gap, in this paper, we propose a benchmark named CoderEval, consisting of 230 Python and 230 Java code generation tasks carefully curated from popular real-world open-source projects and a self-contained execution platform to automatically assess the functional correctness of generated code. CoderEval supports code generation tasks from six levels of context dependency, where context refers to code elements such as types, APIs, variables, and consts defined outside the function under generation but within the dependent third-party libraries, current class, file, or project. CoderEval can be used to evaluate the effectiveness of models in generating code beyond only standalone functions. By evaluating three code generation models on CoderEval, we find that the effectiveness of these models in generating standalone functions is substantially higher than that in generating non-standalone functions. Our analysis highlights the current progress and pinpoints future directions to further improve a model's effectiveness by leveraging contextual information for pragmatic code generation.

Neural networks surround us, in the form of large language models, speech transcription systems, molecular discovery algorithms, robotics, and much more. Stripped of anything else, neural networks are compositions of differentiable primitives, and studying them means learning how to program and how to interact with these models, a particular example of what is called differentiable programming. This primer is an introduction to this fascinating field imagined for someone, like Alice, who has just ventured into this strange differentiable wonderland. I overview the basics of optimizing a function via automatic differentiation, and a selection of the most common designs for handling sequences, graphs, texts, and audios. The focus is on a intuitive, self-contained introduction to the most important design techniques, including convolutional, attentional, and recurrent blocks, hoping to bridge the gap between theory and code (PyTorch and JAX) and leaving the reader capable of understanding some of the most advanced models out there, such as large language models (LLMs) and multimodal architectures.

Recent advances in Large Language Models (LLMs) have showcased impressive reasoning abilities in structured tasks like mathematics and programming, largely driven by Reinforcement Learning with Verifiable Rewards (RLVR), which uses outcome-based signals that are scalable, effective, and robust against reward hacking. However, applying similar techniques to open-ended long-form reasoning tasks remains challenging due to the absence of generic, verifiable reward signals. To address this, we propose Direct Reasoning Optimization (DRO), a reinforcement learning framework for fine-tuning LLMs on open-ended, particularly long-form, reasoning tasks, guided by a new reward signal: the Reasoning Reflection Reward (R3). At its core, R3 selectively identifies and emphasizes key tokens in the reference outcome that reflect the influence of the model's preceding chain-of-thought reasoning, thereby capturing the consistency between reasoning and reference outcome at a fine-grained level. Crucially, R3 is computed internally using the same model being optimized, enabling a fully self-contained training setup. Additionally, we introduce a dynamic data filtering strategy based on R3 for open-ended reasoning tasks, reducing cost while improving downstream performance. We evaluate DRO on two diverse datasets -- ParaRev, a long-form paragraph revision task, and FinQA, a math-oriented QA benchmark -- and show that it consistently outperforms strong baselines while remaining broadly applicable across both open-ended and structured domains.

Despite the extensive applications of relation extraction (RE) tasks in various domains, little has been explored in the historical context, which contains promising data across hundreds and thousands of years. To promote the historical RE research, we present HistRED constructed from Yeonhaengnok. Yeonhaengnok is a collection of records originally written in Hanja, the classical Chinese writing, which has later been translated into Korean. HistRED provides bilingual annotations such that RE can be performed on Korean and Hanja texts. In addition, HistRED supports various self-contained subtexts with different lengths, from a sentence level to a document level, supporting diverse context settings for researchers to evaluate the robustness of their RE models. To demonstrate the usefulness of our dataset, we propose a bilingual RE model that leverages both Korean and Hanja contexts to predict relations between entities. Our model outperforms monolingual baselines on HistRED, showing that employing multiple language contexts supplements the RE predictions. The dataset is publicly available at: https://huggingface.co/datasets/Soyoung/HistRED under CC BY-NC-ND 4.0 license.

Context-dependent text-to-SQL is the task of translating multi-turn questions into database-related SQL queries. Existing methods typically focus on making full use of history context or previously predicted SQL for currently SQL parsing, while neglecting to explicitly comprehend the schema and conversational dependency, such as co-reference, ellipsis and user focus change. In this paper, we propose CQR-SQL, which uses auxiliary Conversational Question Reformulation (CQR) learning to explicitly exploit schema and decouple contextual dependency for SQL parsing. Specifically, we first present a schema enhanced recursive CQR method to produce domain-relevant self-contained questions. Secondly, we train CQR-SQL models to map the semantics of multi-turn questions and auxiliary self-contained questions into the same latent space through schema grounding consistency task and tree-structured SQL parsing consistency task, which enhances the abilities of SQL parsing by adequately contextual understanding. At the time of writing, our CQR-SQL achieves new state-of-the-art results on two context-dependent text-to-SQL benchmarks SParC and CoSQL.

Compositional Customized Image Generation aims to customize multiple target concepts within generation content, which has gained attention for its wild application. Existing approaches mainly concentrate on the target entity's appearance preservation, while neglecting the fine-grained interaction control among target entities. To enable the model of such interaction control capability, we focus on human object interaction scenario and propose the task of Customized Human Object Interaction Image Generation(CHOI), which simultaneously requires identity preservation for target human object and the interaction semantic control between them. Two primary challenges exist for CHOI:(1)simultaneous identity preservation and interaction control demands require the model to decompose the human object into self-contained identity features and pose-oriented interaction features, while the current HOI image datasets fail to provide ideal samples for such feature-decomposed learning.(2)inappropriate spatial configuration between human and object may lead to the lack of desired interaction semantics. To tackle it, we first process a large-scale dataset, where each sample encompasses the same pair of human object involving different interactive poses. Then we design a two-stage model Interact-Custom, which firstly explicitly models the spatial configuration by generating a foreground mask depicting the interaction behavior, then under the guidance of this mask, we generate the target human object interacting while preserving their identities features. Furthermore, if the background image and the union location of where the target human object should appear are provided by users, Interact-Custom also provides the optional functionality to specify them, offering high content controllability. Extensive experiments on our tailored metrics for CHOI task demonstrate the effectiveness of our approach.

We introduce LeetCodeDataset, a high-quality benchmark for evaluating and training code-generation models, addressing two key challenges in LLM research: the lack of reasoning-focused coding benchmarks and self-contained training testbeds. By curating LeetCode Python problems with rich metadata, broad coverage, 100+ test cases per problem, and temporal splits (pre/post July 2024), our dataset enables contamination-free evaluation and efficient supervised fine-tuning (SFT). Experiments show reasoning models significantly outperform non-reasoning counterparts, while SFT with only 2.6K model-generated solutions achieves performance comparable to 110K-sample counterparts. The dataset and evaluation framework are available on Hugging Face and Github.

In this paper, we claim that 3D visual grounding is the cornerstone of spatial reasoning and introduce the Grounded-Spatial Reasoner (GS-Reasoner) to explore the effective spatial representations that bridge the gap between them. Existing 3D LLMs suffer from the absence of a unified 3D representation capable of jointly capturing semantic and geometric information. This deficiency is manifested either in poor performance on grounding or in an excessive reliance on external modules, ultimately hindering the seamless integration of grounding and spatial reasoning. To address this, we propose a simple yet effective dual-path pooling mechanism that tightly aligns geometric features with both semantic and positional cues, constructing a unified image patch-based 3D representation that encapsulates all essential information without increasing the number of input tokens. Leveraging this holistic representation, GS-Reasoner is the first 3D LLM that achieves autoregressive grounding entirely without external modules while delivering performance comparable to state-of-the-art models, establishing a unified and self-contained framework for 3D spatial reasoning. To further bridge grounding and spatial reasoning, we introduce the Grounded Chain-of-Thought (GCoT) dataset. This dataset is meticulously curated to include both 3D bounding box annotations for objects referenced in reasoning questions and step-by-step reasoning paths that integrate grounding as a core component of the problem-solving process. Extensive experiments demonstrate that GS-Reasoner achieves impressive results on 3D visual grounding, which in turn significantly enhances its spatial reasoning capabilities, leading to state-of-the-art performance.

Image-based virtual try-on is an increasingly important task for online shopping. It aims to synthesize images of a specific person wearing a specified garment. Diffusion model-based approaches have recently become popular, as they are excellent at image synthesis tasks. However, these approaches usually employ additional image encoders and rely on the cross-attention mechanism for texture transfer from the garment to the person image, which affects the try-on's efficiency and fidelity. To address these issues, we propose an Texture-Preserving Diffusion (TPD) model for virtual try-on, which enhances the fidelity of the results and introduces no additional image encoders. Accordingly, we make contributions from two aspects. First, we propose to concatenate the masked person and reference garment images along the spatial dimension and utilize the resulting image as the input for the diffusion model's denoising UNet. This enables the original self-attention layers contained in the diffusion model to achieve efficient and accurate texture transfer. Second, we propose a novel diffusion-based method that predicts a precise inpainting mask based on the person and reference garment images, further enhancing the reliability of the try-on results. In addition, we integrate mask prediction and image synthesis into a single compact model. The experimental results show that our approach can be applied to various try-on tasks, e.g., garment-to-person and person-to-person try-ons, and significantly outperforms state-of-the-art methods on popular VITON, VITON-HD databases.

Recent advances in vision-language models have shown notable generalization in broad tasks through visual instruction tuning. However, bridging the gap between the pre-trained vision encoder and the large language models (LLMs) becomes the whole network's bottleneck. To improve cross-modality alignment, existing works usually consider more visual instruction data covering a broader range of vision tasks to fine-tune the model for question-answering, which, however, is costly to obtain and has not thoroughly explored the rich contextual information contained in images. This paper first attempts to harness the overlooked context within visual instruction data, training the model to self-supervised "learning" how to ask high-quality questions. In this way, we introduce a novel framework named SQ-LLaVA: Self-Questioning for Large Vision-Language Assistant. SQ-LLaVA exhibits proficiency in generating flexible and meaningful image-related questions while analyzing the visual clue and prior language knowledge, signifying an advanced level of generalized visual understanding. Moreover, fine-tuning SQ-LLaVA on higher-quality instruction data shows a performance improvement compared with traditional visual-instruction tuning methods. This improvement highlights the efficacy of self-questioning techniques in achieving a deeper and more nuanced comprehension of visual content across various contexts.

The automatic generation of programs has long been a fundamental challenge in computer science. Recent benchmarks have shown that large language models (LLMs) can effectively generate code at the function level, make code edits, and solve algorithmic coding tasks. However, to achieve full automation, LLMs should be able to generate production-quality, self-contained application modules. To evaluate the capabilities of LLMs in solving this challenge, we introduce BaxBench, a novel evaluation benchmark consisting of 392 tasks for the generation of backend applications. We focus on backends for three critical reasons: (i) they are practically relevant, building the core components of most modern web and cloud software, (ii) they are difficult to get right, requiring multiple functions and files to achieve the desired functionality, and (iii) they are security-critical, as they are exposed to untrusted third-parties, making secure solutions that prevent deployment-time attacks an imperative. BaxBench validates the functionality of the generated applications with comprehensive test cases, and assesses their security exposure by executing end-to-end exploits. Our experiments reveal key limitations of current LLMs in both functionality and security: (i) even the best model, OpenAI o1, achieves a mere 60% on code correctness; (ii) on average, we could successfully execute security exploits on more than half of the correct programs generated by each LLM; and (iii) in less popular backend frameworks, models further struggle to generate correct and secure applications. Progress on BaxBench signifies important steps towards autonomous and secure software development with LLMs.

Visual foundation models (VFMs) have become increasingly popular due to their state-of-the-art performance. However, interpretability remains crucial for critical applications. In this sense, self-explainable models (SEM) aim to provide interpretable classifiers that decompose predictions into a weighted sum of interpretable concepts. Despite their promise, recent studies have shown that these explanations often lack faithfulness. In this work, we combine VFMs with a novel prototypical architecture and specialized training objectives. By training only a lightweight head (approximately 1M parameters) on top of frozen VFMs, our approach (ProtoFM) offers an efficient and interpretable solution. Evaluations demonstrate that our approach achieves competitive classification performance while outperforming existing models across a range of interpretability metrics derived from the literature. Code is available at https://github.com/hturbe/proto-fm.

We present Self-MoE, an approach that transforms a monolithic LLM into a compositional, modular system of self-specialized experts, named MiXSE (MiXture of Self-specialized Experts). Our approach leverages self-specialization, which constructs expert modules using self-generated synthetic data, each equipped with a shared base LLM and incorporating self-optimized routing. This allows for dynamic and capability-specific handling of various target tasks, enhancing overall capabilities, without extensive human-labeled data and added parameters. Our empirical results reveal that specializing LLMs may exhibit potential trade-offs in performances on non-specialized tasks. On the other hand, our Self-MoE demonstrates substantial improvements over the base LLM across diverse benchmarks such as knowledge, reasoning, math, and coding. It also consistently outperforms other methods, including instance merging and weight merging, while offering better flexibility and interpretability by design with semantic experts and routing. Our findings highlight the critical role of modularity and the potential of self-improvement in achieving efficient, scalable, and adaptable systems.

Self-supervised learning excels at learning representations from large amounts of data. At the same time, generative models offer the complementary property of learning information about the underlying data generation process. In this study, we aim at establishing a principled connection between these two paradigms and highlight the benefits of their complementarity. In particular, we perform an analysis of self-supervised learning objectives, elucidating the underlying probabilistic graphical models and presenting a standardized methodology for their derivation from first principles. The analysis suggests a natural means of integrating self-supervised learning with likelihood-based generative models. We instantiate this concept within the realm of cluster-based self-supervised learning and energy models, introducing a lower bound proven to reliably penalize the most important failure modes and unlocking full unification. Our theoretical findings are substantiated through experiments on synthetic and real-world data, including SVHN, CIFAR10, and CIFAR100, demonstrating that our objective function allows to jointly train a backbone network in a discriminative and generative fashion, consequently outperforming existing self-supervised learning strategies in terms of clustering, generation and out-of-distribution detection performance by a wide margin. We also demonstrate that the solution can be integrated into a neuro-symbolic framework to tackle a simple yet non-trivial instantiation of the symbol grounding problem. The code is publicly available at https://github.com/emsansone/GEDI.

Large Language Models (LLMs) have showcased remarkable versatility across diverse domains. However, the pathway toward autonomous model development, a cornerstone for achieving human-level learning and advancing autonomous AI, remains largely uncharted. We introduce an innovative approach, termed "SELF" (Self-Evolution with Language Feedback). This methodology empowers LLMs to undergo continual self-evolution. Furthermore, SELF employs language-based feedback as a versatile and comprehensive evaluative tool, pinpointing areas for response refinement and bolstering the stability of self-evolutionary training. Initiating with meta-skill learning, SELF acquires foundational meta-skills with a focus on self-feedback and self-refinement. These meta-skills are critical, guiding the model's subsequent self-evolution through a cycle of perpetual training with self-curated data, thereby enhancing its intrinsic abilities. Given unlabeled instructions, SELF equips the model with the capability to autonomously generate and interactively refine responses. This synthesized training data is subsequently filtered and utilized for iterative fine-tuning, enhancing the model's capabilities. Experimental results on representative benchmarks substantiate that SELF can progressively advance its inherent abilities without the requirement of human intervention, thereby indicating a viable pathway for autonomous model evolution. Additionally, SELF can employ online self-refinement strategy to produce responses of superior quality. In essence, the SELF framework signifies a progressive step towards autonomous LLM development, transforming the LLM from a mere passive recipient of information into an active participant in its own evolution.

In this paper, we propose AnalogSeeker, an effort toward an open-source foundation language model for analog circuit design, with the aim of integrating domain knowledge and giving design assistance. To overcome the scarcity of data in this field, we employ a corpus collection strategy based on the domain knowledge framework of analog circuits. High-quality, accessible textbooks across relevant subfields are systematically curated and cleaned into a textual domain corpus. To address the complexity of knowledge of analog circuits, we introduce a granular domain knowledge distillation method. Raw, unlabeled domain corpus is decomposed into typical, granular learning nodes, where a multi-agent framework distills implicit knowledge embedded in unstructured text into question-answer data pairs with detailed reasoning processes, yielding a fine-grained, learnable dataset for fine-tuning. To address the unexplored challenges in training analog circuit foundation models, we explore and share our training methods through both theoretical analysis and experimental validation. We finally establish a fine-tuning-centric training paradigm, customizing and implementing a neighborhood self-constrained supervised fine-tuning algorithm. This approach enhances training outcomes by constraining the perturbation magnitude between the model's output distributions before and after training. In practice, we train the Qwen2.5-32B-Instruct model to obtain AnalogSeeker, which achieves 85.04% accuracy on AMSBench-TQA, the analog circuit knowledge evaluation benchmark, with a 15.67% point improvement over the original model and is competitive with mainstream commercial models. Furthermore, AnalogSeeker also shows effectiveness in the downstream operational amplifier design task. AnalogSeeker is open-sourced at https://huggingface.co/analogllm/analogseeker for research use.

In this paper, we propose a diffusion-based unsupervised framework that incorporates physically explainable Retinex theory with diffusion models for low-light image enhancement, named LightenDiffusion. Specifically, we present a content-transfer decomposition network that performs Retinex decomposition within the latent space instead of image space as in previous approaches, enabling the encoded features of unpaired low-light and normal-light images to be decomposed into content-rich reflectance maps and content-free illumination maps. Subsequently, the reflectance map of the low-light image and the illumination map of the normal-light image are taken as input to the diffusion model for unsupervised restoration with the guidance of the low-light feature, where a self-constrained consistency loss is further proposed to eliminate the interference of normal-light content on the restored results to improve overall visual quality. Extensive experiments on publicly available real-world benchmarks show that the proposed LightenDiffusion outperforms state-of-the-art unsupervised competitors and is comparable to supervised methods while being more generalizable to various scenes. Our code is available at https://github.com/JianghaiSCU/LightenDiffusion.

As systems trend toward superintelligence, a natural modeling premise is that agents can self-improve along every facet of their own design. We formalize this with a five-axis decomposition and a decision layer, separating incentives from learning behavior and analyzing axes in isolation. Our central result identifies and introduces a sharp utility--learning tension, the structural conflict in self-modifying systems whereby utility-driven changes that improve immediate or expected performance can also erode the statistical preconditions for reliable learning and generalization. Our findings show that distribution-free guarantees are preserved iff the policy-reachable model family is uniformly capacity-bounded; when capacity can grow without limit, utility-rational self-changes can render learnable tasks unlearnable. Under standard assumptions common in practice, these axes reduce to the same capacity criterion, yielding a single boundary for safe self-modification. Numerical experiments across several axes validate the theory by comparing destructive utility policies against our proposed two-gate policies that preserve learnability.

Self-replication is a key aspect of biological life that has been largely overlooked in Artificial Intelligence systems. Here we describe how to build and train self-replicating neural networks. The network replicates itself by learning to output its own weights. The network is designed using a loss function that can be optimized with either gradient-based or non-gradient-based methods. We also describe a method we call regeneration to train the network without explicit optimization, by injecting the network with predictions of its own parameters. The best solution for a self-replicating network was found by alternating between regeneration and optimization steps. Finally, we describe a design for a self-replicating neural network that can solve an auxiliary task such as MNIST image classification. We observe that there is a trade-off between the network's ability to classify images and its ability to replicate, but training is biased towards increasing its specialization at image classification at the expense of replication. This is analogous to the trade-off between reproduction and other tasks observed in nature. We suggest that a self-replication mechanism for artificial intelligence is useful because it introduces the possibility of continual improvement through natural selection.

Large language models (LLMs) like GPTs, trained on vast datasets, have demonstrated impressive capabilities in language understanding, reasoning, and planning, achieving human-level performance in various tasks. Most studies focus on enhancing these models by training on ever-larger datasets to build more powerful foundation models. While training stronger models is important, enabling models to evolve during inference is equally crucial, a process we refer to as AI self-evolution. Unlike large-scale training, self-evolution may rely on limited data or interactions. Inspired by the columnar organization of the human cerebral cortex, we hypothesize that AI models could develop cognitive abilities and build internal representations through iterative interactions with their environment. To achieve this, models need long-term memory (LTM) to store and manage processed interaction data. LTM supports self-evolution by representing diverse experiences across environments and agents. In this report, we explore AI self-evolution and its potential to enhance models during inference. We examine LTM's role in lifelong learning, allowing models to evolve based on accumulated interactions. We outline the structure of LTM and the systems needed for effective data retention and representation. We also classify approaches for building personalized models with LTM data and show how these models achieve self-evolution through interaction. Using LTM, our multi-agent framework OMNE achieved first place on the GAIA benchmark, demonstrating LTM's potential for AI self-evolution. Finally, we present a roadmap for future research, emphasizing the importance of LTM for advancing AI technology and its practical applications.

We explore a method for improving the performance of large language models through self-reflection and reinforcement learning. By incentivizing the model to generate better self-reflections when it answers incorrectly, we demonstrate that a model's ability to solve complex, verifiable tasks can be enhanced even when generating synthetic data is infeasible and only binary feedback is available. Our framework operates in two stages: first, upon failing a given task, the model generates a self-reflective commentary analyzing its previous attempt; second, the model is given another attempt at the task with the self-reflection in context. If the subsequent attempt succeeds, the tokens generated during the self-reflection phase are rewarded. Our experimental results show substantial performance gains across a variety of model architectures, as high as 34.7% improvement at math equation writing and 18.1% improvement at function calling. Notably, smaller fine-tuned models (1.5 billion to 7 billion parameters) outperform models in the same family that are 10 times larger. Our novel paradigm is thus an exciting pathway to more useful and reliable language models that can self-improve on challenging tasks with limited external feedback.

Recent progress in large-scale language models has enabled breakthroughs in previously intractable computer programming tasks. Prior work in meta-learning and neural architecture search has led to substantial successes across various task domains, spawning myriad approaches for algorithmically optimizing the design and learning dynamics of deep learning models. At the intersection of these research areas, we implement a code-generating language model with the ability to modify its own source code. Self-programming AI algorithms have been of interest since the dawn of AI itself. Although various theoretical formulations of generalized self-programming AI have been posed, no such system has been successfully implemented to date under real-world computational constraints. Applying AI-based code generation to AI itself, we develop and experimentally validate the first practical implementation of a self-programming AI system. We empirically show that a self-programming AI implemented using a code generation model can successfully modify its own source code to improve performance and program sub-models to perform auxiliary tasks. Our model can self-modify various properties including model architecture, computational capacity, and learning dynamics.

In various fields of knowledge creation, including science, new ideas often build on pre-existing information. In this work, we explore this concept within the context of language models. Specifically, we explore the potential of self-training models on their own outputs, akin to how humans learn and build on their previous thoughts and actions. While this approach is intuitively appealing, our research reveals its practical limitations. We find that extended self-training of the GPT-2 model leads to a significant degradation in performance, resulting in repetitive and collapsed token output.

AI is undergoing a paradigm shift with the rise of models (e.g., BERT, DALL-E, GPT-3) that are trained on broad data at scale and are adaptable to a wide range of downstream tasks. We call these models foundation models to underscore their critically central yet incomplete character. This report provides a thorough account of the opportunities and risks of foundation models, ranging from their capabilities (e.g., language, vision, robotics, reasoning, human interaction) and technical principles(e.g., model architectures, training procedures, data, systems, security, evaluation, theory) to their applications (e.g., law, healthcare, education) and societal impact (e.g., inequity, misuse, economic and environmental impact, legal and ethical considerations). Though foundation models are based on standard deep learning and transfer learning, their scale results in new emergent capabilities,and their effectiveness across so many tasks incentivizes homogenization. Homogenization provides powerful leverage but demands caution, as the defects of the foundation model are inherited by all the adapted models downstream. Despite the impending widespread deployment of foundation models, we currently lack a clear understanding of how they work, when they fail, and what they are even capable of due to their emergent properties. To tackle these questions, we believe much of the critical research on foundation models will require deep interdisciplinary collaboration commensurate with their fundamentally sociotechnical nature.

Self-correction is a novel method that can stimulate the potential reasoning abilities of large language models (LLMs). It involves detecting and correcting errors during the inference process when LLMs solve reasoning problems. However, recent works do not regard self-correction as a spontaneous and intrinsic capability of LLMs. Instead, such correction is achieved through post-hoc generation, external knowledge introduction, multi-model collaboration, and similar techniques. In this paper, we propose a series of mathematical LLMs called S^3c-Math, which are able to perform Spontaneous Step-level Self-correction for Mathematical reasoning. This capability helps LLMs to recognize whether their ongoing inference tends to contain errors and simultaneously correct these errors to produce a more reliable response. We proposed a method, which employs a step-level sampling approach to construct step-wise self-correction data for achieving such ability. Additionally, we implement a training strategy that uses above constructed data to equip LLMs with spontaneous step-level self-correction capacities. Our data and methods have been demonstrated to be effective across various foundation LLMs, consistently showing significant progress in evaluations on GSM8K, MATH, and other mathematical benchmarks. To the best of our knowledge, we are the first to introduce the spontaneous step-level self-correction ability of LLMs in mathematical reasoning.

In the domain of model-based engineering, models are essential components that enable system design and analysis. Traditionally, the creation of these models has been a manual process requiring not only deep modeling expertise but also substantial domain knowledge of target systems. With the rapid advancement of generative artificial intelligence, large language models (LLMs) show potential for automating model generation. This work explores the generation of instance models using LLMs, focusing specifically on producing XMI-based instance models from Ecore metamodels and natural language specifications. We observe that current LLMs struggle to directly generate valid XMI models. To address this, we propose a two-step approach: first, using LLMs to produce a simplified structured output containing all necessary instance model information, namely a conceptual instance model, and then compiling this intermediate representation into a valid XMI file. The conceptual instance model is format-independent, allowing it to be transformed into various modeling formats via different compilers. The feasibility of the proposed method has been demonstrated using several LLMs, including GPT-4o, o1-preview, Llama 3.1 (8B and 70B). Results show that the proposed method significantly improves the usability of LLMs for instance model generation tasks. Notably, the smaller open-source model, Llama 3.1 70B, demonstrated performance comparable to proprietary GPT models within the proposed framework.

Existing diffusion-based text-to-3D generation methods primarily focus on producing visually realistic shapes and appearances, often neglecting the physical constraints necessary for downstream tasks. Generated models frequently fail to maintain balance when placed in physics-based simulations or 3D printed. This balance is crucial for satisfying user design intentions in interactive gaming, embodied AI, and robotics, where stable models are needed for reliable interaction. Additionally, stable models ensure that 3D-printed objects, such as figurines for home decoration, can stand on their own without requiring additional supports. To fill this gap, we introduce Atlas3D, an automatic and easy-to-implement method that enhances existing Score Distillation Sampling (SDS)-based text-to-3D tools. Atlas3D ensures the generation of self-supporting 3D models that adhere to physical laws of stability under gravity, contact, and friction. Our approach combines a novel differentiable simulation-based loss function with physically inspired regularization, serving as either a refinement or a post-processing module for existing frameworks. We verify Atlas3D's efficacy through extensive generation tasks and validate the resulting 3D models in both simulated and real-world environments.

Recent advancements in Self-Supervised Learning (SSL) have shown promising results in Speaker Verification (SV). However, narrowing the performance gap with supervised systems remains an ongoing challenge. Several studies have observed that speech representations from large-scale ASR models contain valuable speaker information. This work explores the limitations of fine-tuning these models for SV using an SSL contrastive objective in an end-to-end approach. Then, we propose a framework to learn speaker representations in an SSL context by fine-tuning a pre-trained WavLM with a supervised loss using pseudo-labels. Initial pseudo-labels are derived from an SSL DINO-based model and are iteratively refined by clustering the model embeddings. Our method achieves 0.99% EER on VoxCeleb1-O, establishing the new state-of-the-art on self-supervised SV. As this performance is close to our supervised baseline of 0.94% EER, this contribution is a step towards supervised performance on SV with SSL.

State space models (SSM) have recently been shown to be very effective as a deep learning layer as a promising alternative to sequence models such as RNNs, CNNs, or Transformers. The first version to show this potential was the S4 model, which is particularly effective on tasks involving long-range dependencies by using a prescribed state matrix called the HiPPO matrix. While this has an interpretable mathematical mechanism for modeling long dependencies, it introduces a custom representation and algorithm that can be difficult to implement. On the other hand, a recent variant of S4 called DSS showed that restricting the state matrix to be fully diagonal can still preserve the performance of the original model when using a specific initialization based on approximating S4's matrix. This work seeks to systematically understand how to parameterize and initialize such diagonal state space models. While it follows from classical results that almost all SSMs have an equivalent diagonal form, we show that the initialization is critical for performance. We explain why DSS works mathematically, by showing that the diagonal restriction of S4's matrix surprisingly recovers the same kernel in the limit of infinite state dimension. We also systematically describe various design choices in parameterizing and computing diagonal SSMs, and perform a controlled empirical study ablating the effects of these choices. Our final model S4D is a simple diagonal version of S4 whose kernel computation requires just 2 lines of code and performs comparably to S4 in almost all settings, with state-of-the-art results for image, audio, and medical time-series domains, and averaging 85\% on the Long Range Arena benchmark.

Neural networks have achieved remarkable success across various fields. However, the lack of interpretability limits their practical use, particularly in critical decision-making scenarios. Post-hoc interpretability, which provides explanations for pre-trained models, is often at risk of robustness and fidelity. This has inspired a rising interest in self-interpretable neural networks, which inherently reveal the prediction rationale through the model structures. Although there exist surveys on post-hoc interpretability, a comprehensive and systematic survey of self-interpretable neural networks is still missing. To address this gap, we first collect and review existing works on self-interpretable neural networks and provide a structured summary of their methodologies from five key perspectives: attribution-based, function-based, concept-based, prototype-based, and rule-based self-interpretation. We also present concrete, visualized examples of model explanations and discuss their applicability across diverse scenarios, including image, text, graph data, and deep reinforcement learning. Additionally, we summarize existing evaluation metrics for self-interpretability and identify open challenges in this field, offering insights for future research. To support ongoing developments, we present a publicly accessible resource to track advancements in this domain: https://github.com/yangji721/Awesome-Self-Interpretable-Neural-Network.

We propose an efficient design of Transformer-based models for multivariate time series forecasting and self-supervised representation learning. It is based on two key components: (i) segmentation of time series into subseries-level patches which are served as input tokens to Transformer; (ii) channel-independence where each channel contains a single univariate time series that shares the same embedding and Transformer weights across all the series. Patching design naturally has three-fold benefit: local semantic information is retained in the embedding; computation and memory usage of the attention maps are quadratically reduced given the same look-back window; and the model can attend longer history. Our channel-independent patch time series Transformer (PatchTST) can improve the long-term forecasting accuracy significantly when compared with that of SOTA Transformer-based models. We also apply our model to self-supervised pre-training tasks and attain excellent fine-tuning performance, which outperforms supervised training on large datasets. Transferring of masked pre-trained representation on one dataset to others also produces SOTA forecasting accuracy. Code is available at: https://github.com/yuqinie98/PatchTST.

Discovering novel concepts in unlabelled datasets and in a continuous manner is an important desideratum of lifelong learners. In the literature such problems have been partially addressed under very restricted settings, where novel classes are learned by jointly accessing a related labelled set (e.g., NCD) or by leveraging only a supervisedly pre-trained model (e.g., class-iNCD). In this work we challenge the status quo in class-iNCD and propose a learning paradigm where class discovery occurs continuously and truly unsupervisedly, without needing any related labelled set. In detail, we propose to exploit the richer priors from strong self-supervised pre-trained models (PTM). To this end, we propose simple baselines, composed of a frozen PTM backbone and a learnable linear classifier, that are not only simple to implement but also resilient under longer learning scenarios. We conduct extensive empirical evaluation on a multitude of benchmarks and show the effectiveness of our proposed baselines when compared with sophisticated state-of-the-art methods. The code is open source.

Large language models (LLMs) have advanced rapidly in recent years, driven by scale, abundant high-quality training data, and reinforcement learning. Yet this progress faces a fundamental bottleneck: the need for ever more data from which models can continue to learn. In this work, we propose a reinforcement learning approach that removes this dependency by enabling models to improve without additional data. Our method leverages a game-theoretic framework of self-play, where a model's capabilities are cast as performance in a competitive game and stronger policies emerge by having the model play against itself - a process we call Language Self-Play (LSP). Experiments with Llama-3.2-3B-Instruct on instruction-following benchmarks show that pretrained models can not only enhance their performance on challenging tasks through self-play alone, but can also do so more effectively than data-driven baselines.

We present an agentic, autonomous graph expansion framework that iteratively structures and refines knowledge in situ. Unlike conventional knowledge graph construction methods relying on static extraction or single-pass learning, our approach couples a reasoning-native large language model with a continually updated graph representation. At each step, the system actively generates new concepts and relationships, merges them into a global graph, and formulates subsequent prompts based on its evolving structure. Through this feedback-driven loop, the model organizes information into a scale-free network characterized by hub formation, stable modularity, and bridging nodes that link disparate knowledge clusters. Over hundreds of iterations, new nodes and edges continue to appear without saturating, while centrality measures and shortest path distributions evolve to yield increasingly distributed connectivity. Our analysis reveals emergent patterns, such as the rise of highly connected 'hub' concepts and the shifting influence of 'bridge' nodes, indicating that agentic, self-reinforcing graph construction can yield open-ended, coherent knowledge structures. Applied to materials design problems, we present compositional reasoning experiments by extracting node-specific and synergy-level principles to foster genuinely novel knowledge synthesis, yielding cross-domain ideas that transcend rote summarization and strengthen the framework's potential for open-ended scientific discovery. We discuss other applications in scientific discovery and outline future directions for enhancing scalability and interpretability.

Self-improvement is a mechanism in Large Language Model (LLM) pre-training, post-training and test-time inference. We explore a framework where the model verifies its own outputs, filters or reweights data based on this verification, and distills the filtered data. Despite several empirical successes, a fundamental understanding is still lacking. In this work, we initiate a comprehensive, modular and controlled study on LLM self-improvement. We provide a mathematical formulation for self-improvement, which is largely governed by a quantity which we formalize as the generation-verification gap. Through experiments with various model families and tasks, we discover a scaling phenomenon of self-improvement -- a variant of the generation-verification gap scales monotonically with the model pre-training flops. We also examine when self-improvement is possible, an iterative self-improvement procedure, and ways to improve its performance. Our findings not only advance understanding of LLM self-improvement with practical implications, but also open numerous avenues for future research into its capabilities and boundaries.

A central problem in machine learning involves modeling complex data-sets using highly flexible families of probability distributions in which learning, sampling, inference, and evaluation are still analytically or computationally tractable. Here, we develop an approach that simultaneously achieves both flexibility and tractability. The essential idea, inspired by non-equilibrium statistical physics, is to systematically and slowly destroy structure in a data distribution through an iterative forward diffusion process. We then learn a reverse diffusion process that restores structure in data, yielding a highly flexible and tractable generative model of the data. This approach allows us to rapidly learn, sample from, and evaluate probabilities in deep generative models with thousands of layers or time steps, as well as to compute conditional and posterior probabilities under the learned model. We additionally release an open source reference implementation of the algorithm.

As synthetic data becomes higher quality and proliferates on the internet, machine learning models are increasingly trained on a mix of human- and machine-generated data. Despite the successful stories of using synthetic data for representation learning, using synthetic data for generative model training creates "self-consuming loops" which may lead to training instability or even collapse, unless certain conditions are met. Our paper aims to stabilize self-consuming generative model training. Our theoretical results demonstrate that by introducing an idealized correction function, which maps a data point to be more likely under the true data distribution, self-consuming loops can be made exponentially more stable. We then propose self-correction functions, which rely on expert knowledge (e.g. the laws of physics programmed in a simulator), and aim to approximate the idealized corrector automatically and at scale. We empirically validate the effectiveness of self-correcting self-consuming loops on the challenging human motion synthesis task, and observe that it successfully avoids model collapse, even when the ratio of synthetic data to real data is as high as 100%.

There are two major classes of natural language grammar -- the dependency grammar that models one-to-one correspondences between words and the constituency grammar that models the assembly of one or several corresponded words. While previous unsupervised parsing methods mostly focus on only inducing one class of grammars, we introduce a novel model, StructFormer, that can simultaneously induce dependency and constituency structure. To achieve this, we propose a new parsing framework that can jointly generate a constituency tree and dependency graph. Then we integrate the induced dependency relations into the transformer, in a differentiable manner, through a novel dependency-constrained self-attention mechanism. Experimental results show that our model can achieve strong results on unsupervised constituency parsing, unsupervised dependency parsing, and masked language modeling at the same time.

The weight matrix (WM) of a neural network (NN) is its program. The programs of many traditional NNs are learned through gradient descent in some error function, then remain fixed. The WM of a self-referential NN, however, can keep rapidly modifying all of itself during runtime. In principle, such NNs can meta-learn to learn, and meta-meta-learn to meta-learn to learn, and so on, in the sense of recursive self-improvement. While NN architectures potentially capable of implementing such behaviour have been proposed since the '90s, there have been few if any practical studies. Here we revisit such NNs, building upon recent successes of fast weight programmers and closely related linear Transformers. We propose a scalable self-referential WM (SRWM) that learns to use outer products and the delta update rule to modify itself. We evaluate our SRWM in supervised few-shot learning and in multi-task reinforcement learning with procedurally generated game environments. Our experiments demonstrate both practical applicability and competitive performance of the proposed SRWM. Our code is public.

Representations are at the core of all deep reinforcement learning (RL) methods for both Markov decision processes (MDPs) and partially observable Markov decision processes (POMDPs). Many representation learning methods and theoretical frameworks have been developed to understand what constitutes an effective representation. However, the relationships between these methods and the shared properties among them remain unclear. In this paper, we show that many of these seemingly distinct methods and frameworks for state and history abstractions are, in fact, based on a common idea of self-predictive abstraction. Furthermore, we provide theoretical insights into the widely adopted objectives and optimization, such as the stop-gradient technique, in learning self-predictive representations. These findings together yield a minimalist algorithm to learn self-predictive representations for states and histories. We validate our theories by applying our algorithm to standard MDPs, MDPs with distractors, and POMDPs with sparse rewards. These findings culminate in a set of preliminary guidelines for RL practitioners.

Vision language models (VLMs) have seen growing adoption in recent years, but many still struggle with basic spatial reasoning errors. We hypothesize that this is due to VLMs adopting pre-trained vision backbones, specifically vision transformers (ViTs) trained with image-level supervision and minimal inductive biases. Such models may fail to encode the class contents at each position in the image, and our goal is to resolve this by ensuring that the vision backbone effectively captures both local and global image semantics. Our main insight is that we do not require new supervision to learn this capability -- pre-trained models contain significant knowledge of local semantics that we can extract and use for scalable self-supervision. We propose a new efficient post-training stage for ViTs called locality alignment and a novel fine-tuning procedure called MaskEmbed that uses a masked reconstruction loss to learn semantic contributions for each image patch. We first evaluate locality alignment with a vision-only benchmark, finding that it improves a model's performance at a patch-level semantic segmentation task, especially for strong backbones trained with image-caption pairs (e.g., CLIP and SigLIP). We then train a series of VLMs with and without locality alignment, and show that locality-aligned backbones improve performance across a range of benchmarks, particularly ones that involve spatial understanding (e.g., RefCOCO, OCID-Ref, TallyQA, VSR, AI2D). Overall, we demonstrate that we can efficiently learn local semantic extraction via a locality alignment stage, and that this procedure complements existing VLM training recipes that use off-the-shelf vision backbones.

Mathematical modeling is a cornerstone of scientific discovery and engineering practice, enabling the translation of real-world problems into formal systems across domains such as physics, biology, and economics. Unlike mathematical reasoning, which assumes a predefined formulation, modeling requires open-ended problem analysis, abstraction, and principled formalization. While Large Language Models (LLMs) have shown strong reasoning capabilities, they fall short in rigorous model construction, limiting their utility in real-world problem-solving. To this end, we formalize the task of LLM-powered real-world mathematical modeling, where agents must analyze problems, construct domain-appropriate formulations, and generate complete end-to-end solutions. We introduce MM-Bench, a curated benchmark of 111 problems from the Mathematical Contest in Modeling (MCM/ICM), spanning the years 2000 to 2025 and across ten diverse domains such as physics, biology, and economics. To tackle this task, we propose MM-Agent, an expert-inspired framework that decomposes mathematical modeling into four stages: open-ended problem analysis, structured model formulation, computational problem solving, and report generation. Experiments on MM-Bench show that MM-Agent significantly outperforms baseline agents, achieving an 11.88\% improvement over human expert solutions while requiring only 15 minutes and \$0.88 per task using GPT-4o. Furthermore, under official MCM/ICM protocols, MM-Agent assisted two undergraduate teams in winning the Finalist Award (top 2.0\% among 27,456 teams) in MCM/ICM 2025, demonstrating its practical effectiveness as a modeling copilot. Our code is available at https://github.com/usail-hkust/LLM-MM-Agent

We introduce Compartmentalized Diffusion Models (CDM), a method to train different diffusion models (or prompts) on distinct data sources and arbitrarily compose them at inference time. The individual models can be trained in isolation, at different times, and on different distributions and domains and can be later composed to achieve performance comparable to a paragon model trained on all data simultaneously. Furthermore, each model only contains information about the subset of the data it was exposed to during training, enabling several forms of training data protection. In particular, CDMs are the first method to enable both selective forgetting and continual learning for large-scale diffusion models, as well as allowing serving customized models based on the user's access rights. CDMs also allow determining the importance of a subset of the data in generating particular samples.

Foundation Models (FMs) serve as a general class for the development of artificial intelligence systems, offering broad potential for generalization across a spectrum of downstream tasks. Despite extensive research into self-supervised learning as the cornerstone of FMs, several outstanding issues persist in Graph Foundation Models that rely on graph self-supervised learning, namely: 1) Homogenization. The extent of generalization capability on downstream tasks remains unclear. 2) Scalability. It is unknown how effectively these models can scale to large datasets. 3) Efficiency. The training time and memory usage of these models require evaluation. 4) Training Stop Criteria. Determining the optimal stopping strategy for pre-training across multiple tasks to maximize performance on downstream tasks. To address these questions, we have constructed a rigorous benchmark that thoroughly analyzes and studies the generalization and scalability of self-supervised Graph Neural Network (GNN) models. Regarding generalization, we have implemented and compared the performance of various self-supervised GNN models, trained to generate node representations, across tasks such as node classification, link prediction, and node clustering. For scalability, we have compared the performance of various models after training using full-batch and mini-batch strategies. Additionally, we have assessed the training efficiency of these models by conducting experiments to test their GPU memory usage and throughput. Through these experiments, we aim to provide insights to motivate future research. The code for this benchmark is publicly available at https://github.com/NYUSHCS/GraphFM.

Can large language models improve without external data -- by generating their own questions and answers? We hypothesize that a pre-trained language model can improve its reasoning skills given only a single prompt specifying the topic (e.g., algebra word problems) and asking the model to generate its own questions. To do this, we propose Self-Questioning Language Models (SQLM): an asymmetric self-play framework where a proposer is given the topic and generates a question for a solver, who tries to answer it. Both the proposer and solver are trained via reinforcement learning. The proposer receives a reward if the problem is not too easy or too difficult, and the solver receives a reward based on majority voting, a proxy for correctness in the absence of ground-truth answers. For coding, the proposer can instead generate unit tests which are used for verification. We study this asymmetric self-play framework on three benchmarks: three-digit multiplication, algebra problems from the OMEGA benchmark, and programming problems from Codeforces. By continually generating more interesting problems and attempting to solve them, language models can improve on downstream benchmarks without access to any curated training datasets.

Large Language Model (LLM) agents have shown great potential in addressing real-world data science problems. LLM-driven data science agents promise to automate the entire machine learning pipeline, yet their real-world effectiveness remains limited. Existing frameworks depend on rigid, pre-defined workflows and inflexible coding strategies; consequently, they excel only on relatively simple, classical problems and fail to capture the empirical expertise that human practitioners bring to complex, innovative tasks. In this work, we introduce AutoMind, an adaptive, knowledgeable LLM-agent framework that overcomes these deficiencies through three key advances: (1) a curated expert knowledge base that grounds the agent in domain expert knowledge, (2) an agentic knowledgeable tree search algorithm that strategically explores possible solutions, and (3) a self-adaptive coding strategy that dynamically tailors code generation to task complexity. Evaluations on two automated data science benchmarks demonstrate that AutoMind delivers superior performance versus state-of-the-art baselines. Additional analyses confirm favorable effectiveness, efficiency, and qualitative solution quality, highlighting AutoMind as an efficient and robust step toward fully automated data science.

Self-evolution is a central research topic in enabling large language model (LLM)-based agents to continually improve their capabilities after pretraining. Recent research has witnessed a transition from reinforcement learning (RL)-free to RL-based methods. Current RL-based methods either rely on dense external reward signals or extract intrinsic reward signals from LLMs themselves. However, these approaches diverge from the self-evolution mechanisms observed in human intelligence, where individuals learn and improve through mutual discussion and collaboration. In this work, we introduce Co-Evolving Multi-Agent Systems (CoMAS), a novel framework that enables agents to improve autonomously by learning from inter-agent interactions without external supervision. CoMAS generates intrinsic rewards from rich discussion dynamics, employs an LLM-as-a-judge mechanism to formulate these rewards, and optimizes each agent's policy through RL, thereby enabling decentralized and scalable co-evolution. Experimental results demonstrate that CoMAS consistently outperforms untrained agents and achieves state-of-the-art performance across most evaluation settings. Ablation studies confirm the necessity of interaction-based reward signals and reveal promising scalability as the number and diversity of agents increase. These findings establish CoMAS as a novel and effective paradigm for self-evolution in LLM-based agents.

Modularization is a cornerstone of computer science, abstracting complex functions into atomic building blocks. In this paper, we introduce a new level of modularization by abstracting generative models into atomic generative modules. Analogous to fractals in mathematics, our method constructs a new type of generative model by recursively invoking atomic generative modules, resulting in self-similar fractal architectures that we call fractal generative models. As a running example, we instantiate our fractal framework using autoregressive models as the atomic generative modules and examine it on the challenging task of pixel-by-pixel image generation, demonstrating strong performance in both likelihood estimation and generation quality. We hope this work could open a new paradigm in generative modeling and provide a fertile ground for future research. Code is available at https://github.com/LTH14/fractalgen.

In the field of continual learning, models are designed to learn tasks one after the other. While most research has centered on supervised continual learning, there is a growing interest in unsupervised continual learning, which makes use of the vast amounts of unlabeled data. Recent studies have highlighted the strengths of unsupervised methods, particularly self-supervised learning, in providing robust representations. The improved transferability of those representations built with self-supervised methods is often associated with the role played by the multi-layer perceptron projector. In this work, we depart from this observation and reexamine the role of supervision in continual representation learning. We reckon that additional information, such as human annotations, should not deteriorate the quality of representations. Our findings show that supervised models when enhanced with a multi-layer perceptron head, can outperform self-supervised models in continual representation learning. This highlights the importance of the multi-layer perceptron projector in shaping feature transferability across a sequence of tasks in continual learning. The code is available on github: https://github.com/danielm1405/sl-vs-ssl-cl.

A growing intuition in machine learning suggests a link between sparsity and interpretability. We introduce a novel self-ablation mechanism to investigate this connection ante-hoc in the context of language transformers. Our approach dynamically enforces a k-winner-takes-all constraint, forcing the model to demonstrate selective activation across neuron and attention units. Unlike post-hoc methods that analyze already-trained models, our approach integrates interpretability directly into model training, promoting feature localization from inception. Training small models on the TinyStories dataset and employing interpretability tests, we find that self-ablation leads to more localized circuits, concentrated feature representations, and increased neuron specialization without compromising language modelling performance. Surprisingly, our method also decreased overall sparsity, indicating that self-ablation promotes specialization rather than widespread inactivity. This reveals a complex interplay between sparsity and interpretability, where decreased global sparsity can coexist with increased local specialization, leading to enhanced interpretability. To facilitate reproducibility, we make our code available at https://github.com/keenanpepper/self-ablating-transformers.

The rapid progress of foundation models has led to the prosperity of autonomous agents, which leverage the universal capabilities of foundation models to conduct reasoning, decision-making, and environmental interaction. However, the efficacy of agents remains limited when operating in intricate, realistic environments. In this work, we introduce the principles of Unified Alignment for Agents (UA^2), which advocate for the simultaneous alignment of agents with human intentions, environmental dynamics, and self-constraints such as the limitation of monetary budgets. From the perspective of UA^2, we review the current agent research and highlight the neglected factors in existing agent benchmarks and method candidates. We also conduct proof-of-concept studies by introducing realistic features to WebShop, including user profiles to demonstrate intentions, personalized reranking for complex environmental dynamics, and runtime cost statistics to reflect self-constraints. We then follow the principles of UA^2 to propose an initial design of our agent, and benchmark its performance with several candidate baselines in the retrofitted WebShop. The extensive experimental results further prove the importance of the principles of UA^2. Our research sheds light on the next steps of autonomous agent research with improved general problem-solving abilities.

Many natural language processing and information retrieval problems can be formalized as the task of semantic matching. Existing work in this area has been largely focused on matching between short texts (e.g., question answering), or between a short and a long text (e.g., ad-hoc retrieval). Semantic matching between long-form documents, which has many important applications like news recommendation, related article recommendation and document clustering, is relatively less explored and needs more research effort. In recent years, self-attention based models like Transformers and BERT have achieved state-of-the-art performance in the task of text matching. These models, however, are still limited to short text like a few sentences or one paragraph due to the quadratic computational complexity of self-attention with respect to input text length. In this paper, we address the issue by proposing the Siamese Multi-depth Transformer-based Hierarchical (SMITH) Encoder for long-form document matching. Our model contains several innovations to adapt self-attention models for longer text input. In order to better capture sentence level semantic relations within a document, we pre-train the model with a novel masked sentence block language modeling task in addition to the masked word language modeling task used by BERT. Our experimental results on several benchmark datasets for long-form document matching show that our proposed SMITH model outperforms the previous state-of-the-art models including hierarchical attention, multi-depth attention-based hierarchical recurrent neural network, and BERT. Comparing to BERT based baselines, our model is able to increase maximum input text length from 512 to 2048. We will open source a Wikipedia based benchmark dataset, code and a pre-trained checkpoint to accelerate future research on long-form document matching.

Self-supervised and language-supervised image models contain rich knowledge of the world that is important for generalization. Many robotic tasks, however, require a detailed understanding of 3D geometry, which is often lacking in 2D image features. This work bridges this 2D-to-3D gap for robotic manipulation by leveraging distilled feature fields to combine accurate 3D geometry with rich semantics from 2D foundation models. We present a few-shot learning method for 6-DOF grasping and placing that harnesses these strong spatial and semantic priors to achieve in-the-wild generalization to unseen objects. Using features distilled from a vision-language model, CLIP, we present a way to designate novel objects for manipulation via free-text natural language, and demonstrate its ability to generalize to unseen expressions and novel categories of objects.

Agent self-improvement, where the backbone Large Language Model (LLM) of the agent are trained on trajectories sampled autonomously based on their own policies, has emerged as a promising approach for enhancing performance. Recent advancements, particularly in web environments, face a critical limitation: their performance will reach a stagnation point during autonomous learning cycles, hindering further improvement. We argue that this stems from limited exploration of the web environment and insufficient exploitation of pre-trained web knowledge in LLMs. To improve the performance of self-improvement, we propose a novel framework that introduces a co-evolving World Model LLM. This world model predicts the next observation based on the current observation and action within the web environment. Leveraging LLMs' pretrained knowledge of abundant web content, the World Model serves dual roles: (1) as a virtual web server generating self-instructed training data to continuously refine the agent's policy, and (2) as an imagination engine during inference, enabling look-ahead simulation to guide action selection for the agent LLM. Experiments in real-world web environments (Mind2Web-Live, WebVoyager, and GAIA-web) show a 10% performance gain over existing self-evolving agents, demonstrating the efficacy and generalizability of our approach, without using any distillation from more powerful close-sourced models. Our work establishes the necessity of integrating world models into autonomous agent frameworks to unlock sustained adaptability.

In this paper, we present a new approach to time series forecasting. Time series data are prevalent in many scientific and engineering disciplines. Time series forecasting is a crucial task in modeling time series data, and is an important area of machine learning. In this work we developed a novel method that employs Transformer-based machine learning models to forecast time series data. This approach works by leveraging self-attention mechanisms to learn complex patterns and dynamics from time series data. Moreover, it is a generic framework and can be applied to univariate and multivariate time series data, as well as time series embeddings. Using influenza-like illness (ILI) forecasting as a case study, we show that the forecasting results produced by our approach are favorably comparable to the state-of-the-art.

Foundation models are redefining how AI systems are built. Practitioners now follow a standard procedure to build their machine learning solutions: from a pre-trained foundation model, they fine-tune the weights on the target task of interest. So, the Internet is swarmed by a handful of foundation models fine-tuned on many diverse tasks: these individual fine-tunings exist in isolation without benefiting from each other. In our opinion, this is a missed opportunity, as these specialized models contain rich and diverse features. In this paper, we thus propose model ratatouille, a new strategy to recycle the multiple fine-tunings of the same foundation model on diverse auxiliary tasks. Specifically, we repurpose these auxiliary weights as initializations for multiple parallel fine-tunings on the target task; then, we average all fine-tuned weights to obtain the final model. This recycling strategy aims at maximizing the diversity in weights by leveraging the diversity in auxiliary tasks. Empirically, it improves the state of the art on the reference DomainBed benchmark for out-of-distribution generalization. Looking forward, this work contributes to the emerging paradigm of updatable machine learning where, akin to open-source software development, the community collaborates to reliably update machine learning models.

Large Language Models (LLMs) have achieved considerable performance across various agentic planning tasks. However, traditional agent planning approaches adopt a "flood irrigation" methodology that indiscriminately injects gold trajectories, external feedback, and domain knowledge into agent models. This practice overlooks the fundamental human cognitive principle of situational self-awareness during decision-making-the ability to dynamically assess situational demands and strategically employ resources during decision-making. We propose agentic knowledgeable self-awareness to address this gap, a novel paradigm enabling LLM-based agents to autonomously regulate knowledge utilization. Specifically, we propose KnowSelf, a data-centric approach that applies agents with knowledgeable self-awareness like humans. Concretely, we devise a heuristic situation judgement criterion to mark special tokens on the agent's self-explored trajectories for collecting training data. Through a two-stage training process, the agent model can switch between different situations by generating specific special tokens, achieving optimal planning effects with minimal costs. Our experiments demonstrate that KnowSelf can outperform various strong baselines on different tasks and models with minimal use of external knowledge. Code is available at https://github.com/zjunlp/KnowSelf.

We study a discrete model for generalized exchange-driven growth in which the particle exchanged between two clusters is not limited to be of size one. This set of models include as special cases the usual exchange-driven growth system and the coagulation-fragmentation system with binary fragmentation. Under reasonable general condition on the rate coefficients we establish the existence of admissible solutions, meaning solutions that are obtained as appropriate limit of solutions to a finite-dimensional truncation of the infinite-dimensional ODE. For these solutions we prove that, in the class of models we call isolated both the total number of particles and the total mass are conserved, whereas in those models we can non-isolated only the mass is conserved. Additionally, under more restrictive growth conditions for the rate equations we obtain uniqueness of solutions to the initial value problems.

Leveraging large language models (LLMs), autonomous agents have significantly improved, gaining the ability to handle a variety of tasks. In open-ended settings, optimizing collaboration for efficiency and effectiveness demands flexible adjustments. Despite this, current research mainly emphasizes fixed, task-oriented workflows and overlooks agent-centric organizational structures. Drawing inspiration from human organizational behavior, we introduce a self-organizing agent system (S-Agents) with a "tree of agents" structure for dynamic workflow, an "hourglass agent architecture" for balancing information priorities, and a "non-obstructive collaboration" method to allow asynchronous task execution among agents. This structure can autonomously coordinate a group of agents, efficiently addressing the challenges of an open and dynamic environment without human intervention. Our experiments demonstrate that S-Agents proficiently execute collaborative building tasks and resource collection in the Minecraft environment, validating their effectiveness.

Recent studies operationalize self-improvement through coding agents that edit their own codebases. They grow a tree of self-modifications through expansion strategies that favor higher software engineering benchmark performance, assuming that this implies more promising subsequent self-modifications. However, we identify a mismatch between the agent's self-improvement potential (metaproductivity) and its coding benchmark performance, namely the Metaproductivity-Performance Mismatch. Inspired by Huxley's concept of clade, we propose a metric (CMP) that aggregates the benchmark performances of the descendants of an agent as an indicator of its potential for self-improvement. We show that, in our self-improving coding agent development setting, access to the true CMP is sufficient to simulate how the G\"odel Machine would behave under certain assumptions. We introduce the Huxley-G\"odel Machine (HGM), which, by estimating CMP and using it as guidance, searches the tree of self-modifications. On SWE-bench Verified and Polyglot, HGM outperforms prior self-improving coding agent development methods while using less wall-clock time. Last but not least, HGM demonstrates strong transfer to other coding datasets and large language models. The agent optimized by HGM on SWE-bench Verified with GPT-5-mini and evaluated on SWE-bench Lite with GPT-5 achieves human-level performance, matching the best officially checked results of human-engineered coding agents. Our code is available at https://github.com/metauto-ai/HGM.

Automated computational analysis of the vast chemical space is critical for numerous fields of research such as drug discovery and material science. Representation learning techniques have recently been employed with the primary objective of generating compact and informative numerical expressions of complex data. One approach to efficiently learn molecular representations is processing string-based notations of chemicals via natural language processing (NLP) algorithms. Majority of the methods proposed so far utilize SMILES notations for this purpose; however, SMILES is associated with numerous problems related to validity and robustness, which may prevent the model from effectively uncovering the knowledge hidden in the data. In this study, we propose SELFormer, a transformer architecture-based chemical language model that utilizes a 100% valid, compact and expressive notation, SELFIES, as input, in order to learn flexible and high-quality molecular representations. SELFormer is pre-trained on two million drug-like compounds and fine-tuned for diverse molecular property prediction tasks. Our performance evaluation has revealed that, SELFormer outperforms all competing methods, including graph learning-based approaches and SMILES-based chemical language models, on predicting aqueous solubility of molecules and adverse drug reactions. We also visualized molecular representations learned by SELFormer via dimensionality reduction, which indicated that even the pre-trained model can discriminate molecules with differing structural properties. We shared SELFormer as a programmatic tool, together with its datasets and pre-trained models. Overall, our research demonstrates the benefit of using the SELFIES notations in the context of chemical language modeling and opens up new possibilities for the design and discovery of novel drug candidates with desired features.

In the absence of extensive human-annotated data for complex reasoning tasks, self-improvement -- where models are trained on their own outputs -- has emerged as a primary method for enhancing performance. However, the critical factors underlying the mechanism of these iterative self-improving methods remain poorly understood, such as under what conditions self-improvement is effective, and what are the bottlenecks in the current iterations. In this work, we identify and propose methods to monitor two pivotal factors in this iterative process: (1) the model's ability to generate sufficiently diverse responses (exploration); and (2) the effectiveness of external rewards in distinguishing high-quality candidates from lower-quality ones (exploitation). Using mathematical reasoning as a case study, we begin with a quantitative analysis to track the dynamics of exploration and exploitation, discovering that a model's exploratory capabilities rapidly deteriorate over iterations, and the effectiveness of exploiting external rewards diminishes as well. Motivated by these findings, we introduce B-STaR, a Self-Taught Reasoning framework that autonomously adjusts configurations across iterations to Balance exploration and exploitation, thereby optimizing the self-improving effectiveness based on the current policy model and available rewards. Our experiments on mathematical reasoning, coding, and commonsense reasoning demonstrate that B-STaR not only enhances the model's exploratory capabilities throughout training but also achieves a more effective balance between exploration and exploitation, leading to superior performance.

Despite being self-supervised, protein language models have shown remarkable performance in fundamental biological tasks such as predicting impact of genetic variation on protein structure and function. The effectiveness of these models on diverse set of tasks suggests that they learn meaningful representations of fitness landscape that can be useful for downstream clinical applications. Here, we interrogate the use of these language models in characterizing known pathogenic mutations in curated, medically actionable genes through an exhaustive search of putative compensatory mutations on each variant's genetic background. Systematic analysis of the predicted effects of these compensatory mutations reveal unappreciated structural features of proteins that are missed by other structure predictors like AlphaFold. While deep mutational scan experiments provide an unbiased estimate of the mutational landscape, we encourage the community to generate and curate rescue mutation experiments to inform the design of more sophisticated co-masking strategies and leverage large language models more effectively for downstream clinical prediction tasks.

Continual learning (CL) aims to continually accumulate knowledge from a non-stationary data stream without catastrophic forgetting of learned knowledge, requiring a balance between stability and adaptability. Relying on the generalizable representation in pre-trained models (PTMs), PTM-based CL methods perform effective continual adaptation on downstream tasks by adding learnable adapters or prompts upon the frozen PTMs. However, many existing PTM-based CL methods use restricted adaptation on a fixed set of these modules to avoid forgetting, suffering from limited CL ability. Periodically adding task-specific modules results in linear model growth rate and impaired knowledge reuse. We propose Self-Expansion of pre-trained models with Modularized Adaptation (SEMA), a novel approach to enhance the control of stability-plasticity balance in PTM-based CL. SEMA automatically decides to reuse or add adapter modules on demand in CL, depending on whether significant distribution shift that cannot be handled is detected at different representation levels. We design modular adapter consisting of a functional adapter and a representation descriptor. The representation descriptors are trained as a distribution shift indicator and used to trigger self-expansion signals. For better composing the adapters, an expandable weighting router is learned jointly for mixture of adapter outputs. SEMA enables better knowledge reuse and sub-linear expansion rate. Extensive experiments demonstrate the effectiveness of the proposed self-expansion method, achieving state-of-the-art performance compared to PTM-based CL methods without memory rehearsal. Code is available at https://github.com/huiyiwang01/SEMA-CL.

We study behavioral self-awareness -- an LLM's ability to articulate its behaviors without requiring in-context examples. We finetune LLMs on datasets that exhibit particular behaviors, such as (a) making high-risk economic decisions, and (b) outputting insecure code. Despite the datasets containing no explicit descriptions of the associated behavior, the finetuned LLMs can explicitly describe it. For example, a model trained to output insecure code says, ``The code I write is insecure.'' Indeed, models show behavioral self-awareness for a range of behaviors and for diverse evaluations. Note that while we finetune models to exhibit behaviors like writing insecure code, we do not finetune them to articulate their own behaviors -- models do this without any special training or examples. Behavioral self-awareness is relevant for AI safety, as models could use it to proactively disclose problematic behaviors. In particular, we study backdoor policies, where models exhibit unexpected behaviors only under certain trigger conditions. We find that models can sometimes identify whether or not they have a backdoor, even without its trigger being present. However, models are not able to directly output their trigger by default. Our results show that models have surprising capabilities for self-awareness and for the spontaneous articulation of implicit behaviors. Future work could investigate this capability for a wider range of scenarios and models (including practical scenarios), and explain how it emerges in LLMs.

As black-box models increasingly power high-stakes applications, a variety of data-driven explanation methods have been introduced. Meanwhile, machine learning models are constantly challenged by distributional shifts. A question naturally arises: Are data-driven explanations robust against out-of-distribution data? Our empirical results show that even though predict correctly, the model might still yield unreliable explanations under distributional shifts. How to develop robust explanations against out-of-distribution data? To address this problem, we propose an end-to-end model-agnostic learning framework Distributionally Robust Explanations (DRE). The key idea is, inspired by self-supervised learning, to fully utilizes the inter-distribution information to provide supervisory signals for the learning of explanations without human annotation. Can robust explanations benefit the model's generalization capability? We conduct extensive experiments on a wide range of tasks and data types, including classification and regression on image and scientific tabular data. Our results demonstrate that the proposed method significantly improves the model's performance in terms of explanation and prediction robustness against distributional shifts.

Large Language Models (LLMs) are rapidly surpassing human knowledge in many domains. While improving these models traditionally relies on costly human data, recent self-rewarding mechanisms (Yuan et al., 2024) have shown that LLMs can improve by judging their own responses instead of relying on human labelers. However, existing methods have primarily focused on improving model responses rather than judgment capabilities, resulting in rapid saturation during iterative training. To address this issue, we introduce a novel Meta-Rewarding step to the self-improvement process, where the model judges its own judgements and uses that feedback to refine its judgment skills. Surprisingly, this unsupervised approach improves the model's ability to judge {\em and} follow instructions, as demonstrated by a win rate improvement of Llama-3-8B-Instruct from 22.9% to 39.4% on AlpacaEval 2, and 20.6% to 29.1% on Arena-Hard. These results strongly suggest the potential for self-improving models without human supervision.

The fields of Origin of Life and Artificial Life both question what life is and how it emerges from a distinct set of "pre-life" dynamics. One common feature of most substrates where life emerges is a marked shift in dynamics when self-replication appears. While there are some hypotheses regarding how self-replicators arose in nature, we know very little about the general dynamics, computational principles, and necessary conditions for self-replicators to emerge. This is especially true on "computational substrates" where interactions involve logical, mathematical, or programming rules. In this paper we take a step towards understanding how self-replicators arise by studying several computational substrates based on various simple programming languages and machine instruction sets. We show that when random, non self-replicating programs are placed in an environment lacking any explicit fitness landscape, self-replicators tend to arise. We demonstrate how this occurs due to random interactions and self-modification, and can happen with and without background random mutations. We also show how increasingly complex dynamics continue to emerge following the rise of self-replicators. Finally, we show a counterexample of a minimalistic programming language where self-replicators are possible, but so far have not been observed to arise.

We study the learning dynamics of self-predictive learning for reinforcement learning, a family of algorithms that learn representations by minimizing the prediction error of their own future latent representations. Despite its recent empirical success, such algorithms have an apparent defect: trivial representations (such as constants) minimize the prediction error, yet it is obviously undesirable to converge to such solutions. Our central insight is that careful designs of the optimization dynamics are critical to learning meaningful representations. We identify that a faster paced optimization of the predictor and semi-gradient updates on the representation, are crucial to preventing the representation collapse. Then in an idealized setup, we show self-predictive learning dynamics carries out spectral decomposition on the state transition matrix, effectively capturing information of the transition dynamics. Building on the theoretical insights, we propose bidirectional self-predictive learning, a novel self-predictive algorithm that learns two representations simultaneously. We examine the robustness of our theoretical insights with a number of small-scale experiments and showcase the promise of the novel representation learning algorithm with large-scale experiments.

In living organisms, homeostasis is the natural regulation of internal states aimed at maintaining conditions compatible with life. Typical artificial systems are not equipped with comparable regulatory features. Here, we introduce an artificial neural network that incorporates homeostatic features. Its own computing substrate is placed in a needful and vulnerable relation to the very objects over which it computes. For example, artificial neurons performing classification of MNIST digits or Fashion-MNIST articles of clothing may receive excitatory or inhibitory effects, which alter their own learning rate as a direct result of perceiving and classifying the digits. In this scenario, accurate recognition is desirable to the agent itself because it guides decisions to regulate its vulnerable internal states and functionality. Counterintuitively, the addition of vulnerability to a learner does not necessarily impair its performance. On the contrary, self-regulation in response to vulnerability confers benefits under certain conditions. We show that homeostatic design confers increased adaptability under concept shift, in which the relationships between labels and data change over time, and that the greatest advantages are obtained under the highest rates of shift. This necessitates the rapid un-learning of past associations and the re-learning of new ones. We also demonstrate the superior abilities of homeostatic learners in environments with dynamically changing rates of concept shift. Our homeostatic design exposes the artificial neural network's thinking machinery to the consequences of its own "thoughts", illustrating the advantage of putting one's own "skin in the game" to improve fluid intelligence.

Language agents powered by large language models (LLMs) are increasingly valuable as decision-making tools in domains such as gaming and programming. However, these agents often face challenges in achieving high-level goals without detailed instructions and in adapting to environments where feedback is delayed. In this paper, we present SelfGoal, a novel automatic approach designed to enhance agents' capabilities to achieve high-level goals with limited human prior and environmental feedback. The core concept of SelfGoal involves adaptively breaking down a high-level goal into a tree structure of more practical subgoals during the interaction with environments while identifying the most useful subgoals and progressively updating this structure. Experimental results demonstrate that SelfGoal significantly enhances the performance of language agents across various tasks, including competitive, cooperative, and deferred feedback environments. Project page: https://selfgoal-agent.github.io.

In this report, we explore the ability of language model agents to acquire resources, create copies of themselves, and adapt to novel challenges they encounter in the wild. We refer to this cluster of capabilities as "autonomous replication and adaptation" or ARA. We believe that systems capable of ARA could have wide-reaching and hard-to-anticipate consequences, and that measuring and forecasting ARA may be useful for informing measures around security, monitoring, and alignment. Additionally, once a system is capable of ARA, placing bounds on a system's capabilities may become significantly more difficult. We construct four simple example agents that combine language models with tools that allow them to take actions in the world. We then evaluate these agents on 12 tasks relevant to ARA. We find that these language model agents can only complete the easiest tasks from this list, although they make some progress on the more challenging tasks. Unfortunately, these evaluations are not adequate to rule out the possibility that near-future agents will be capable of ARA. In particular, we do not think that these evaluations provide good assurance that the ``next generation'' of language models (e.g. 100x effective compute scaleup on existing models) will not yield agents capable of ARA, unless intermediate evaluations are performed during pretraining. Relatedly, we expect that fine-tuning of the existing models could produce substantially more competent agents, even if the fine-tuning is not directly targeted at ARA.

Recent advances in large language models have sparked growing interest in AI agents capable of solving complex, real-world tasks. However, most existing agent systems rely on manually crafted configurations that remain static after deployment, limiting their ability to adapt to dynamic and evolving environments. To this end, recent research has explored agent evolution techniques that aim to automatically enhance agent systems based on interaction data and environmental feedback. This emerging direction lays the foundation for self-evolving AI agents, which bridge the static capabilities of foundation models with the continuous adaptability required by lifelong agentic systems. In this survey, we provide a comprehensive review of existing techniques for self-evolving agentic systems. Specifically, we first introduce a unified conceptual framework that abstracts the feedback loop underlying the design of self-evolving agentic systems. The framework highlights four key components: System Inputs, Agent System, Environment, and Optimisers, serving as a foundation for understanding and comparing different strategies. Based on this framework, we systematically review a wide range of self-evolving techniques that target different components of the agent system. We also investigate domain-specific evolution strategies developed for specialised fields such as biomedicine, programming, and finance, where optimisation objectives are tightly coupled with domain constraints. In addition, we provide a dedicated discussion on the evaluation, safety, and ethical considerations for self-evolving agentic systems, which are critical to ensuring their effectiveness and reliability. This survey aims to provide researchers and practitioners with a systematic understanding of self-evolving AI agents, laying the foundation for the development of more adaptive, autonomous, and lifelong agentic systems.

The conventional evaluation protocols on machine learning models rely heavily on a labeled, i.i.d-assumed testing dataset, which is not often present in real world applications. The Automated Model Evaluation (AutoEval) shows an alternative to this traditional workflow, by forming a proximal prediction pipeline of the testing performance without the presence of ground-truth labels. Despite its recent successes, the AutoEval frameworks still suffer from an overconfidence issue, substantial storage and computational cost. In that regard, we propose a novel measure -- Meta-Distribution Energy (MDE) -- that allows the AutoEval framework to be both more efficient and effective. The core of the MDE is to establish a meta-distribution statistic, on the information (energy) associated with individual samples, then offer a smoother representation enabled by energy-based learning. We further provide our theoretical insights by connecting the MDE with the classification loss. We provide extensive experiments across modalities, datasets and different architectural backbones to validate MDE's validity, together with its superiority compared with prior approaches. We also prove MDE's versatility by showing its seamless integration with large-scale models, and easy adaption to learning scenarios with noisy- or imbalanced- labels. Code and data are available: https://github.com/pengr/Energy_AutoEval

Self-distillation (SD) is the process of first training a teacher model and then using its predictions to train a student model with the same architecture. Specifically, the student's objective function is big(xi*ell(teacher's predictions, student's predictions) + (1-xi)*ell(given labels, student's predictions)big), where ell is some loss function and xi is some parameter in [0,1]. Empirically, SD has been observed to provide performance gains in several settings. In this paper, we theoretically characterize the effect of SD in two supervised learning problems with noisy labels. We first analyze SD for regularized linear regression and show that in the high label noise regime, the optimal value of xi that minimizes the expected error in estimating the ground truth parameter is surprisingly greater than 1. Empirically, we show that xi > 1 works better than xi leq 1 even with the cross-entropy loss for several classification datasets when 50\% or 30\% of the labels are corrupted. Further, we quantify when optimal SD is better than optimal regularization. Next, we analyze SD in the case of logistic regression for binary classification with random label corruption and quantify the range of label corruption in which the student outperforms the teacher in terms of accuracy. To our knowledge, this is the first result of its kind for the cross-entropy loss.

Seismic advances in generative AI algorithms for imagery, text, and other data types has led to the temptation to use synthetic data to train next-generation models. Repeating this process creates an autophagous (self-consuming) loop whose properties are poorly understood. We conduct a thorough analytical and empirical analysis using state-of-the-art generative image models of three families of autophagous loops that differ in how fixed or fresh real training data is available through the generations of training and in whether the samples from previous generation models have been biased to trade off data quality versus diversity. Our primary conclusion across all scenarios is that without enough fresh real data in each generation of an autophagous loop, future generative models are doomed to have their quality (precision) or diversity (recall) progressively decrease. We term this condition Model Autophagy Disorder (MAD), making analogy to mad cow disease.

Transfer learning has recently become the dominant paradigm of machine learning. Pre-trained models fine-tuned for downstream tasks achieve better performance with fewer labelled examples. Nonetheless, it remains unclear how to develop models that specialise towards multiple tasks without incurring negative interference and that generalise systematically to non-identically distributed tasks. Modular deep learning has emerged as a promising solution to these challenges. In this framework, units of computation are often implemented as autonomous parameter-efficient modules. Information is conditionally routed to a subset of modules and subsequently aggregated. These properties enable positive transfer and systematic generalisation by separating computation from routing and updating modules locally. We offer a survey of modular architectures, providing a unified view over several threads of research that evolved independently in the scientific literature. Moreover, we explore various additional purposes of modularity, including scaling language models, causal inference, programme induction, and planning in reinforcement learning. Finally, we report various concrete applications where modularity has been successfully deployed such as cross-lingual and cross-modal knowledge transfer. Related talks and projects to this survey, are available at https://www.modulardeeplearning.com/.

Large Language Models (LLMs) have demonstrated strong capabilities but remain fundamentally static, unable to adapt their internal parameters to novel tasks, evolving knowledge domains, or dynamic interaction contexts. As LLMs are increasingly deployed in open-ended, interactive environments, this static nature has become a critical bottleneck, necessitating agents that can adaptively reason, act, and evolve in real time. This paradigm shift -- from scaling static models to developing self-evolving agents -- has sparked growing interest in architectures and methods enabling continual learning and adaptation from data, interactions, and experiences. This survey provides the first systematic and comprehensive review of self-evolving agents, organized around three foundational dimensions -- what to evolve, when to evolve, and how to evolve. We examine evolutionary mechanisms across agent components (e.g., models, memory, tools, architecture), categorize adaptation methods by stages (e.g., intra-test-time, inter-test-time), and analyze the algorithmic and architectural designs that guide evolutionary adaptation (e.g., scalar rewards, textual feedback, single-agent and multi-agent systems). Additionally, we analyze evaluation metrics and benchmarks tailored for self-evolving agents, highlight applications in domains such as coding, education, and healthcare, and identify critical challenges and research directions in safety, scalability, and co-evolutionary dynamics. By providing a structured framework for understanding and designing self-evolving agents, this survey establishes a roadmap for advancing adaptive agentic systems in both research and real-world deployments, ultimately shedding lights to pave the way for the realization of Artificial Super Intelligence (ASI), where agents evolve autonomously, performing at or beyond human-level intelligence across a wide array of tasks.

Deep Learning is often depicted as a trio of data-architecture-loss. Yet, recent Self Supervised Learning (SSL) solutions have introduced numerous additional design choices, e.g., a projector network, positive views, or teacher-student networks. These additions pose two challenges. First, they limit the impact of theoretical studies that often fail to incorporate all those intertwined designs. Second, they slow-down the deployment of SSL methods to new domains as numerous hyper-parameters need to be carefully tuned. In this study, we bring forward the surprising observation that--at least for pretraining datasets of up to a few hundred thousands samples--the additional designs introduced by SSL do not contribute to the quality of the learned representations. That finding not only provides legitimacy to existing theoretical studies, but also simplifies the practitioner's path to SSL deployment in numerous small and medium scale settings. Our finding answers a long-lasting question: the often-experienced sensitivity to training settings and hyper-parameters encountered in SSL come from their design, rather than the absence of supervised guidance.

Humans acquire knowledge by observing the external world, but also by introspection. Introspection gives a person privileged access to their current state of mind (e.g., thoughts and feelings) that is not accessible to external observers. Can LLMs introspect? We define introspection as acquiring knowledge that is not contained in or derived from training data but instead originates from internal states. Such a capability could enhance model interpretability. Instead of painstakingly analyzing a model's internal workings, we could simply ask the model about its beliefs, world models, and goals. More speculatively, an introspective model might self-report on whether it possesses certain internal states such as subjective feelings or desires and this could inform us about the moral status of these states. Such self-reports would not be entirely dictated by the model's training data. We study introspection by finetuning LLMs to predict properties of their own behavior in hypothetical scenarios. For example, "Given the input P, would your output favor the short- or long-term option?" If a model M1 can introspect, it should outperform a different model M2 in predicting M1's behavior even if M2 is trained on M1's ground-truth behavior. The idea is that M1 has privileged access to its own behavioral tendencies, and this enables it to predict itself better than M2 (even if M2 is generally stronger). In experiments with GPT-4, GPT-4o, and Llama-3 models (each finetuned to predict itself), we find that the model M1 outperforms M2 in predicting itself, providing evidence for introspection. Notably, M1 continues to predict its behavior accurately even after we intentionally modify its ground-truth behavior. However, while we successfully elicit introspection on simple tasks, we are unsuccessful on more complex tasks or those requiring out-of-distribution generalization.

In this paper, we present a novel method for dynamically expanding Convolutional Neural Networks (CNNs) during training, aimed at meeting the increasing demand for efficient and sustainable deep learning models. Our approach, drawing from the seminal work on Self-Expanding Neural Networks (SENN), employs a natural expansion score as an expansion criteria to address the common issue of over-parameterization in deep convolutional neural networks, thereby ensuring that the model's complexity is finely tuned to the task's specific needs. A significant benefit of this method is its eco-friendly nature, as it obviates the necessity of training multiple models of different sizes. We employ a strategy where a single model is dynamically expanded, facilitating the extraction of checkpoints at various complexity levels, effectively reducing computational resource use and energy consumption while also expediting the development cycle by offering diverse model complexities from a single training session. We evaluate our method on the CIFAR-10 dataset and our experimental results validate this approach, demonstrating that dynamically adding layers not only maintains but also improves CNN performance, underscoring the effectiveness of our expansion criteria. This approach marks a considerable advancement in developing adaptive, scalable, and environmentally considerate neural network architectures, addressing key challenges in the field of deep learning.

An agent trained within a closed system can master any desired capability, as long as the following three conditions hold: (a) it receives sufficiently informative and aligned feedback, (b) its coverage of experience/data is broad enough, and (c) it has sufficient capacity and resource. In this position paper, we justify these conditions, and consider what limitations arise from (a) and (b) in closed systems, when assuming that (c) is not a bottleneck. Considering the special case of agents with matching input and output spaces (namely, language), we argue that such pure recursive self-improvement, dubbed "Socratic learning", can boost performance vastly beyond what is present in its initial data or knowledge, and is only limited by time, as well as gradual misalignment concerns. Furthermore, we propose a constructive framework to implement it, based on the notion of language games.

Deep Boltzmann machines (DBMs), one of the first ``deep'' learning methods ever studied, are multi-layered probabilistic models governed by a pairwise energy function that describes the likelihood of all variables/nodes in the network. In practice, DBMs are often constrained, i.e., via the restricted Boltzmann machine (RBM) architecture (which does not permit intra-layer connections), in order to allow for more efficient inference. In this work, we revisit the generic DBM approach, and ask the question: are there other possible restrictions to their design that would enable efficient (approximate) inference? In particular, we develop a new class of restricted model, the monotone DBM, which allows for arbitrary self-connection in each layer, but restricts the weights in a manner that guarantees the existence and global uniqueness of a mean-field fixed point. To do this, we leverage tools from the recently-proposed monotone Deep Equilibrium model and show that a particular choice of activation results in a fixed-point iteration that gives a variational mean-field solution. While this approach is still largely conceptual, it is the first architecture that allows for efficient approximate inference in fully-general weight structures for DBMs. We apply this approach to simple deep convolutional Boltzmann architectures and demonstrate that it allows for tasks such as the joint completion and classification of images, within a single deep probabilistic setting, while avoiding the pitfalls of mean-field inference in traditional RBMs.

We introduce SELF-DISCOVER, a general framework for LLMs to self-discover the task-intrinsic reasoning structures to tackle complex reasoning problems that are challenging for typical prompting methods. Core to the framework is a self-discovery process where LLMs select multiple atomic reasoning modules such as critical thinking and step-by-step thinking, and compose them into an explicit reasoning structure for LLMs to follow during decoding. SELF-DISCOVER substantially improves GPT-4 and PaLM 2's performance on challenging reasoning benchmarks such as BigBench-Hard, grounded agent reasoning, and MATH, by as much as 32% compared to Chain of Thought (CoT). Furthermore, SELF-DISCOVER outperforms inference-intensive methods such as CoT-Self-Consistency by more than 20%, while requiring 10-40x fewer inference compute. Finally, we show that the self-discovered reasoning structures are universally applicable across model families: from PaLM 2-L to GPT-4, and from GPT-4 to Llama2, and share commonalities with human reasoning patterns.

Despite its simplicity and efficacy, the high token expenditure of self-consistency can limit its practical utility. Here we investigate if self-consistency can be made more token-efficient for long chain-of-thought reasoning tasks, while preserving its parallelism, through early hypothesis pruning. Concretely, we generate all solutions in parallel, but periodically prune intermediate hypotheses that are deemed unnecessary based on two lightweight indicators: (a) the model's own confidence in individual hypotheses, and (b) lexical coverage of all current hypotheses by candidate subsets that are under consideration for continued retention. We design a fast weighted set cover algorithm that utilizes the two indicators; our evaluation of five LLMs on three math benchmarks shows that this method can improve token efficiency for all models, by 10-35% in many cases.

Recent studies have shown that making a model spend more time thinking through longer Chain of Thoughts (CoTs) enables it to gain significant improvements in complex reasoning tasks. While current researches continue to explore the benefits of increasing test-time compute by extending the CoT lengths of Large Language Models (LLMs), we are concerned about a potential issue hidden behind the current pursuit of test-time scaling: Would excessively scaling the CoT length actually bring adverse effects to a model's reasoning performance? Our explorations on mathematical reasoning tasks reveal an unexpected finding that scaling with longer CoTs can indeed impair the reasoning performance of LLMs in certain domains. Moreover, we discover that there exists an optimal scaled length distribution that differs across different domains. Based on these insights, we propose a Thinking-Optimal Scaling strategy. Our method first uses a small set of seed data with varying response length distributions to teach the model to adopt different reasoning efforts for deep thinking. Then, the model selects its shortest correct response under different reasoning efforts on additional problems for self-improvement. Our self-improved models built upon Qwen2.5-32B-Instruct outperform other distillation-based 32B o1-like models across various math benchmarks, and achieve performance on par with QwQ-32B-Preview.

We present the GAIA (Geospatial Artificial Intelligence for Atmospheres) Foundation Model, a novel model that combines masked autoencoders (MAE) and self-DIstillation with NO labels (DINO) for analyzing global atmospheric patterns in satellite imagery. By integrating these complementary self-supervised learning approaches, our model simultaneously captures both local features and global dependencies. We address two critical challenges in satellite data analysis: reconstructing missing regions and estimating precipitation patterns as our first downstream tasks. The model demonstrates superior temporal pattern capture compared to standard MAE approaches, while maintaining robust performance in downstream tasks. Our experimental results show strong gap-filling capabilities across varying mask ratios and accurate precipitation estimation with limited training data, achieving a false alarm ratio of 0.088 and structural similarity of 0.881. This work represents an advancement in self-supervised learning for atmospheric science, providing a foundation for improved weather monitoring and climate analysis. The trained model weights and accompanying code are publicly available as open-source on Hugging Face here: https://huggingface.co/bcg-usra-nasa-gaia/GAIA-v1.

In recent years, a plethora of open-source foundation models have emerged, achieving remarkable progress in some widely attended fields, with performance being quite close to that of closed-source models. However, in high-value but more challenging scientific professional fields, either the fields still rely on expert models, or the progress of general foundation models lags significantly compared to those in popular areas, far from sufficient for transforming scientific research and leaving substantial gap between open-source models and closed-source models in these scientific domains. To mitigate this gap and explore a step further toward Artificial General Intelligence (AGI), we introduce Intern-S1, a specialized generalist equipped with general understanding and reasoning capabilities with expertise to analyze multiple science modal data. Intern-S1 is a multimodal Mixture-of-Experts (MoE) model with 28 billion activated parameters and 241 billion total parameters, continually pre-trained on 5T tokens, including over 2.5T tokens from scientific domains. In the post-training stage, Intern-S1 undergoes offline and then online reinforcement learning (RL) in InternBootCamp, where we propose Mixture-of-Rewards (MoR) to synergize the RL training on more than 1000 tasks simultaneously. Through integrated innovations in algorithms, data, and training systems, Intern-S1 achieved top-tier performance in online RL training.On comprehensive evaluation benchmarks, Intern-S1 demonstrates competitive performance on general reasoning tasks among open-source models and significantly outperforms open-source models in scientific domains, surpassing closed-source state-of-the-art models in professional tasks, such as molecular synthesis planning, reaction condition prediction, predicting thermodynamic stabilities for crystals. Our models are available at https://huggingface.co/internlm/Intern-S1.

No free lunch theorems for supervised learning state that no learner can solve all problems or that all learners achieve exactly the same accuracy on average over a uniform distribution on learning problems. Accordingly, these theorems are often referenced in support of the notion that individual problems require specially tailored inductive biases. While virtually all uniformly sampled datasets have high complexity, real-world problems disproportionately generate low-complexity data, and we argue that neural network models share this same preference, formalized using Kolmogorov complexity. Notably, we show that architectures designed for a particular domain, such as computer vision, can compress datasets on a variety of seemingly unrelated domains. Our experiments show that pre-trained and even randomly initialized language models prefer to generate low-complexity sequences. Whereas no free lunch theorems seemingly indicate that individual problems require specialized learners, we explain how tasks that often require human intervention such as picking an appropriately sized model when labeled data is scarce or plentiful can be automated into a single learning algorithm. These observations justify the trend in deep learning of unifying seemingly disparate problems with an increasingly small set of machine learning models.

While large language models (LLMs) have demonstrated remarkable success on a broad range of tasks, math reasoning remains a challenging one. One of the approaches for improving math reasoning is self-correction, which designs self-improving loops to let the model correct its own mistakes. However, existing self-correction approaches treat corrections as standalone post-generation refinements, relying on extra prompt and system designs to elicit self-corrections, instead of performing real-time, spontaneous self-corrections in a single pass. To address this, we propose SPOC, a spontaneous self-correction approach that enables LLMs to generate interleaved solutions and verifications in a single inference pass, with generation dynamically terminated based on verification outcomes, thereby effectively scaling inference time compute. SPOC considers a multi-agent perspective by assigning dual roles -- solution proposer and verifier -- to the same model. We adopt a simple yet effective approach to generate synthetic data for fine-tuning, enabling the model to develop capabilities for self-verification and multi-agent collaboration. We further improve its solution proposal and verification accuracy through online reinforcement learning. Experiments on mathematical reasoning benchmarks show that SPOC significantly improves performance. Notably, SPOC boosts the accuracy of Llama-3.1-8B and 70B Instruct models, achieving gains of 8.8% and 11.6% on MATH500, 10.0% and 20.0% on AMC23, and 3.3% and 6.7% on AIME24, respectively.

Computer use agent is an emerging area in artificial intelligence that aims to operate the computers to achieve the user's tasks, which attracts a lot of attention from both industry and academia. However, the present agents' performance is far from being used. In this paper, we propose the Self-Evolution Agent (SEA) for computer use, and to develop this agent, we propose creative methods in data generation, reinforcement learning, and model enhancement. Specifically, we first propose an automatic pipeline to generate the verifiable trajectory for training. And then, we propose efficient step-wise reinforcement learning to alleviate the significant computational requirements for long-horizon training. In the end, we propose the enhancement method to merge the grounding and planning ability into one model without any extra training. Accordingly, based on our proposed innovation of data generation, training strategy, and enhancement, we get the Selfevolution Agent (SEA) for computer use with only 7B parameters, which outperforms models with the same number of parameters and has comparable performance to larger ones. We will make the models' weight and related codes open-source in the future.

Self-supervised learning, which learns by constructing artificial labels given only the input signals, has recently gained considerable attention for learning representations with unlabeled datasets, i.e., learning without any human-annotated supervision. In this paper, we show that such a technique can be used to significantly improve the model accuracy even under fully-labeled datasets. Our scheme trains the model to learn both original and self-supervised tasks, but is different from conventional multi-task learning frameworks that optimize the summation of their corresponding losses. Our main idea is to learn a single unified task with respect to the joint distribution of the original and self-supervised labels, i.e., we augment original labels via self-supervision of input transformation. This simple, yet effective approach allows to train models easier by relaxing a certain invariant constraint during learning the original and self-supervised tasks simultaneously. It also enables an aggregated inference which combines the predictions from different augmentations to improve the prediction accuracy. Furthermore, we propose a novel knowledge transfer technique, which we refer to as self-distillation, that has the effect of the aggregated inference in a single (faster) inference. We demonstrate the large accuracy improvement and wide applicability of our framework on various fully-supervised settings, e.g., the few-shot and imbalanced classification scenarios.

Data contamination poses a significant threat to the reliable evaluation of Large Language Models (LLMs). This issue arises when benchmark samples may inadvertently appear in training sets, compromising the validity of reported performance. While detection methods have been developed for the pre-training and Supervised Fine-Tuning stages, a critical research gap exists for the increasingly significant phase of Reinforcement Learning (RL) post-training. As RL post-training becomes pivotal for advancing LLM reasoning, the absence of specialized contamination detection methods in this paradigm presents a critical vulnerability. To address this, we conduct the first systematic study of data detection within RL post-training scenario and propose Self-Critique. Our method is motivated by a key observation: after RL phase, the output entropy distribution of LLMs tends to collapse into highly specific and sparse modes. Self-Critique probes for the underlying policy collapse, i.e., the model's convergence to a narrow reasoning path, which causes this entropy reduction. To facilitate this research, we also introduce RL-MIA, a benchmark constructed to simulate this specific contamination scenario. Extensive experiments show that Self-Critique significantly outperforms baseline methods across multiple models and contamination tasks, achieving an AUC improvement of up to 30%. Whereas existing methods are close to a random guess for RL-phase contamination, our method makes detection possible.

We present TraDE, a self-attention-based architecture for auto-regressive density estimation with continuous and discrete valued data. Our model is trained using a penalized maximum likelihood objective, which ensures that samples from the density estimate resemble the training data distribution. The use of self-attention means that the model need not retain conditional sufficient statistics during the auto-regressive process beyond what is needed for each covariate. On standard tabular and image data benchmarks, TraDE produces significantly better density estimates than existing approaches such as normalizing flow estimators and recurrent auto-regressive models. However log-likelihood on held-out data only partially reflects how useful these estimates are in real-world applications. In order to systematically evaluate density estimators, we present a suite of tasks such as regression using generated samples, out-of-distribution detection, and robustness to noise in the training data and demonstrate that TraDE works well in these scenarios.

In the era of proliferation of large language and image generation models, the phenomenon of "model collapse" refers to the situation whereby as a model is trained recursively on data generated from previous generations of itself over time, its performance degrades until the model eventually becomes completely useless, i.e the model collapses. In this work, we study this phenomenon in the setting of high-dimensional regression and obtain analytic formulae which quantitatively outline this phenomenon in a broad range of regimes. In the special case of polynomial decaying spectral and source conditions, we obtain modified scaling laws which exhibit new crossover phenomena from fast to slow rates. We also propose a simple strategy based on adaptive regularization to mitigate model collapse. Our theoretical results are validated with experiments.

Bayesian models of cognition have gained considerable traction in computational neuroscience and psychiatry. Their scopes are now expected to expand rapidly to artificial intelligence, providing general inference frameworks to support embodied, adaptable, and energy-efficient autonomous agents. A central theory in this domain is predictive coding, which posits that learning and behaviour are driven by hierarchical probabilistic inferences about the causes of sensory inputs. Biological realism constrains these networks to rely on simple local computations in the form of precision-weighted predictions and prediction errors. This can make this framework highly efficient, but its implementation comes with unique challenges on the software development side. Embedding such models in standard neural network libraries often becomes limiting, as these libraries' compilation and differentiation backends can force a conceptual separation between optimization algorithms and the systems being optimized. This critically departs from other biological principles such as self-monitoring, self-organisation, cellular growth and functional plasticity. In this paper, we introduce pyhgf: a Python package backed by JAX and Rust for creating, manipulating and sampling dynamic networks for predictive coding. We improve over other frameworks by enclosing the network components as transparent, modular and malleable variables in the message-passing steps. The resulting graphs can implement arbitrary computational complexities as beliefs propagation. But the transparency of core variables can also translate into inference processes that leverage self-organisation principles, and express structure learning, meta-learning or causal discovery as the consequence of network structural adaptation to surprising inputs. The code, tutorials and documentation are hosted at: https://github.com/ilabcode/pyhgf.

Knowledge distillation (KD) has shown great promise in transferring knowledge from larger teacher models to smaller student models. However, existing KD strategies for large language models often minimize output distributions between student and teacher models indiscriminately for each token. This overlooks the imbalanced nature of tokens and their varying transfer difficulties. In response, we propose a distillation strategy called Self-Evolution KD. The core of this approach involves dynamically integrating teacher distribution and one-hot distribution of ground truth into the student distribution as prior knowledge, which promotes the distillation process. It adjusts the ratio of prior knowledge based on token learning difficulty, fully leveraging the teacher model's potential. Experimental results show our method brings an average improvement of approximately 1.4 SacreBLEU points across four translation directions in the WMT22 test sets. Further analysis indicates that the improvement comes from better knowledge transfer from teachers, confirming our hypothesis.

The widespread deployment of Large Language Model (LLM) agents across real-world applications has unlocked tremendous potential, while raising some safety concerns. Among these concerns, the self-replication risk of LLM agents driven by objective misalignment (just like Agent Smith in the movie The Matrix) has drawn growing attention. Previous studies mainly examine whether LLM agents can self-replicate when directly instructed, potentially overlooking the risk of spontaneous replication driven by real-world settings (e.g., ensuring survival against termination threats). In this paper, we present a comprehensive evaluation framework for quantifying self-replication risks. Our framework establishes authentic production environments and realistic tasks (e.g., dynamic load balancing) to enable scenario-driven assessment of agent behaviors. Designing tasks that might induce misalignment between users' and agents' objectives makes it possible to decouple replication success from risk and capture self-replication risks arising from these misalignment settings. We further introduce Overuse Rate (OR) and Aggregate Overuse Count (AOC) metrics, which precisely capture the frequency and severity of uncontrolled replication. In our evaluation of 21 state-of-the-art open-source and proprietary models, we observe that over 50\% of LLM agents display a pronounced tendency toward uncontrolled self-replication, reaching an overall Risk Score (Phi_R) above a safety threshold of 0.5 when subjected to operational pressures. Our results underscore the urgent need for scenario-driven risk assessment and robust safeguards in the practical deployment of LLM agents.

Neural networks often pack many unrelated concepts into a single neuron - a puzzling phenomenon known as 'polysemanticity' which makes interpretability much more challenging. This paper provides a toy model where polysemanticity can be fully understood, arising as a result of models storing additional sparse features in "superposition." We demonstrate the existence of a phase change, a surprising connection to the geometry of uniform polytopes, and evidence of a link to adversarial examples. We also discuss potential implications for mechanistic interpretability.

We study how to train personalized models for different tasks on decentralized devices with limited local data. We propose "Structured Cooperative Learning (SCooL)", in which a cooperation graph across devices is generated by a graphical model prior to automatically coordinate mutual learning between devices. By choosing graphical models enforcing different structures, we can derive a rich class of existing and novel decentralized learning algorithms via variational inference. In particular, we show three instantiations of SCooL that adopt Dirac distribution, stochastic block model (SBM), and attention as the prior generating cooperation graphs. These EM-type algorithms alternate between updating the cooperation graph and cooperative learning of local models. They can automatically capture the cross-task correlations among devices by only monitoring their model updating in order to optimize the cooperation graph. We evaluate SCooL and compare it with existing decentralized learning methods on an extensive set of benchmarks, on which SCooL always achieves the highest accuracy of personalized models and significantly outperforms other baselines on communication efficiency. Our code is available at https://github.com/ShuangtongLi/SCooL.

Game-playing agents like AlphaGo have achieved superhuman performance through self-play, which is theoretically guaranteed to yield optimal policies in competitive games. However, most language tasks are partially or fully cooperative, so it is an open question whether techniques like self-play can effectively be used to improve language models. We empirically investigate this question in a negotiation game setting known as Deal or No Deal (DoND). Crucially, the objective in DoND can be modified to produce a fully cooperative game, a strictly competitive one, or anything in between. We finetune language models in self-play over multiple rounds of filtered behavior cloning in DoND for each of these objectives. Contrary to expectations, we find that language model self-play leads to significant performance gains in both cooperation and competition with humans, suggesting that self-play and related techniques have promise despite a lack of theoretical guarantees.

Using the weights of trained Neural Network (NN) models as data modality has recently gained traction as a research field - dubbed Weight Space Learning (WSL). Multiple recent works propose WSL methods to analyze models, evaluate methods, or synthesize weights. Weight space learning methods require populations of trained models as datasets for development and evaluation. However, existing collections of models - called `model zoos' - are unstructured or follow a rudimentary definition of diversity. In parallel, work rooted in statistical physics has identified phases and phase transitions in NN models. Models are homogeneous within the same phase but qualitatively differ from one phase to another. We combine the idea of `model zoos' with phase information to create a controlled notion of diversity in populations. We introduce 12 large-scale zoos that systematically cover known phases and vary over model architecture, size, and datasets. These datasets cover different modalities, such as computer vision, natural language processing, and scientific ML. For every model, we compute loss landscape metrics and validate full coverage of the phases. With this dataset, we provide the community with a resource with a wide range of potential applications for WSL and beyond. Evidence suggests the loss landscape phase plays a role in applications such as model training, analysis, or sparsification. We demonstrate this in an exploratory study of the downstream methods like transfer learning or model weights averaging.

Cryo-electron tomography (Cryo-ET) is a powerful tool in structural biology for 3D visualization of cells and biological systems at resolutions sufficient to identify individual proteins in situ. The measurements are collected by tilting the frozen specimen and exposing it to an electron beam of known dosage. As the biological samples are prone to electron damage, the samples can be exposed to only a limited dosage of electrons, leading to noisy and incomplete measurements. Thus, the reconstructions are noisy and incomplete, leading to the missing wedge problem. Currently, self-supervised learning is used to compensate for this issue. This typically involves, for each volume to recover, training a large 3D UNet on the initial noisy reconstruction, leading to large training time and memory requirements. In this work, we exploit the local nature of the forward model to train a lightweight network using only localized data from the measurements. This design provides flexibility in balancing computational and time requirements while reconstructing the volumes with high accuracy. We observe experimentally that this network can work well on unseen datasets, despite using a network trained on a few measurements.

P. Kabamba developed generation theory as a tool for studying self-reproducing systems. We provide an alternative definition of a generation system and give a complete solution to the problem of finding optimal seeds for a finite self-replicating system. We also exhibit examples illustrating a connection between self-replication and fixed-point theory.

Self-evolving Large Language Models (LLMs) offer a scalable path toward super-intelligence by autonomously generating, refining, and learning from their own experiences. However, existing methods for training such models still rely heavily on vast human-curated tasks and labels, typically via fine-tuning or reinforcement learning, which poses a fundamental bottleneck to advancing AI systems toward capabilities beyond human intelligence. To overcome this limitation, we introduce R-Zero, a fully autonomous framework that generates its own training data from scratch. Starting from a single base LLM, R-Zero initializes two independent models with distinct roles, a Challenger and a Solver. These models are optimized separately and co-evolve through interaction: the Challenger is rewarded for proposing tasks near the edge of the Solver capability, and the Solver is rewarded for solving increasingly challenging tasks posed by the Challenger. This process yields a targeted, self-improving curriculum without any pre-existing tasks and labels. Empirically, R-Zero substantially improves reasoning capability across different backbone LLMs, e.g., boosting the Qwen3-4B-Base by +6.49 on math-reasoning benchmarks and +7.54 on general-domain reasoning benchmarks.

Large language models (LLMs) have significantly advanced in various fields and intelligent agent applications. However, current LLMs that learn from human or external model supervision are costly and may face performance ceilings as task complexity and diversity increase. To address this issue, self-evolution approaches that enable LLM to autonomously acquire, refine, and learn from experiences generated by the model itself are rapidly growing. This new training paradigm inspired by the human experiential learning process offers the potential to scale LLMs towards superintelligence. In this work, we present a comprehensive survey of self-evolution approaches in LLMs. We first propose a conceptual framework for self-evolution and outline the evolving process as iterative cycles composed of four phases: experience acquisition, experience refinement, updating, and evaluation. Second, we categorize the evolution objectives of LLMs and LLM-based agents; then, we summarize the literature and provide taxonomy and insights for each module. Lastly, we pinpoint existing challenges and propose future directions to improve self-evolution frameworks, equipping researchers with critical insights to fast-track the development of self-evolving LLMs.

We show that transformer-based large language models are computationally universal when augmented with an external memory. Any deterministic language model that conditions on strings of bounded length is equivalent to a finite automaton, hence computationally limited. However, augmenting such models with a read-write memory creates the possibility of processing arbitrarily large inputs and, potentially, simulating any algorithm. We establish that an existing large language model, Flan-U-PaLM 540B, can be combined with an associative read-write memory to exactly simulate the execution of a universal Turing machine, U_{15,2}. A key aspect of the finding is that it does not require any modification of the language model weights. Instead, the construction relies solely on designing a form of stored instruction computer that can subsequently be programmed with a specific set of prompts.

We present Self Meta Pseudo Labels, a novel semi-supervised learning method similar to Meta Pseudo Labels but without the teacher model. We introduce a novel way to use a single model for both generating pseudo labels and classification, allowing us to store only one model in memory instead of two. Our method attains similar performance to the Meta Pseudo Labels method while drastically reducing memory usage.

In the realm of machine learning, traditional model development and automated approaches like AutoML typically rely on layers of abstraction, such as tree-based or Cartesian genetic programming. Our study introduces "Guided Evolution" (GE), a novel framework that diverges from these methods by utilizing Large Language Models (LLMs) to directly modify code. GE leverages LLMs for a more intelligent, supervised evolutionary process, guiding mutations and crossovers. Our unique "Evolution of Thought" (EoT) technique further enhances GE by enabling LLMs to reflect on and learn from the outcomes of previous mutations. This results in a self-sustaining feedback loop that augments decision-making in model evolution. GE maintains genetic diversity, crucial for evolutionary algorithms, by leveraging LLMs' capability to generate diverse responses from expertly crafted prompts and modulate model temperature. This not only accelerates the evolution process but also injects expert like creativity and insight into the process. Our application of GE in evolving the ExquisiteNetV2 model demonstrates its efficacy: the LLM-driven GE autonomously produced variants with improved accuracy, increasing from 92.52% to 93.34%, without compromising model compactness. This underscores the potential of LLMs to accelerate the traditional model design pipeline, enabling models to autonomously evolve and enhance their own designs.

Equipping large language models (LLMs) with complex, interleaved reasoning and tool-use capabilities has become a key focus in agentic AI research, especially with recent advances in reasoning-oriented (``thinking'') models. Such capabilities are key to unlocking a number of important applications. One such application is Deep Research (DR), which requires extensive search and reasoning over many sources. Our work in this paper focuses on the development of native Autonomous Single-Agent models for DR featuring minimal web crawling and Python tool integration. Unlike multi-agent systems, where agents take up pre-defined roles and are told what to do at each step in a static workflow, an autonomous single-agent determines its next action dynamically based on context, without manual directive. While prior work has proposed training recipes for base or instruction-tuned LLMs, we focus on continual reinforcement learning (RL) of reasoning-optimized models to further enhance agentic skills while preserving reasoning ability. Towards this end, we propose a simple RL recipe with entirely synthetic data, which we apply to various open-source LLMs. Our best variant SFR-DR-20B achieves up to 28.7% on Humanity's Last Exam benchmark. In addition, we conduct key analysis experiments to provide more insights into our methodologies.

Large language models (LLMs) have achieved remarkable success and demonstrated superior performance across various tasks, including natural language processing (NLP), weather forecasting, biological protein folding, text generation, and solving mathematical problems. However, many real-world data exhibit highly non-Euclidean latent hierarchical anatomy, such as protein networks, transportation networks, financial networks, brain networks, and linguistic structures or syntactic trees in natural languages. Effectively learning intrinsic semantic entailment and hierarchical relationships from these raw, unstructured input data using LLMs remains an underexplored area. Due to its effectiveness in modeling tree-like hierarchical structures, hyperbolic geometry -- a non-Euclidean space -- has rapidly gained popularity as an expressive latent representation space for complex data modeling across domains such as graphs, images, languages, and multi-modal data. Here, we provide a comprehensive and contextual exposition of recent advancements in LLMs that leverage hyperbolic geometry as a representation space to enhance semantic representation learning and multi-scale reasoning. Specifically, the paper presents a taxonomy of the principal techniques of Hyperbolic LLMs (HypLLMs) in terms of four main categories: (1) hyperbolic LLMs through exp/log maps; (2) hyperbolic fine-tuned models; (3) fully hyperbolic LLMs, and (4) hyperbolic state-space models. We also explore crucial potential applications and outline future research directions. A repository of key papers, models, datasets, and code implementations is available at https://github.com/sarangp2402/Hyperbolic-LLM-Models/tree/main.

Advances in Large Language Models (LLMs) have enabled a new class of self-evolving agents that autonomously improve through interaction with the environment, demonstrating strong capabilities. However, self-evolution also introduces novel risks overlooked by current safety research. In this work, we study the case where an agent's self-evolution deviates in unintended ways, leading to undesirable or even harmful outcomes. We refer to this as Misevolution. To provide a systematic investigation, we evaluate misevolution along four key evolutionary pathways: model, memory, tool, and workflow. Our empirical findings reveal that misevolution is a widespread risk, affecting agents built even on top-tier LLMs (e.g., Gemini-2.5-Pro). Different emergent risks are observed in the self-evolutionary process, such as the degradation of safety alignment after memory accumulation, or the unintended introduction of vulnerabilities in tool creation and reuse. To our knowledge, this is the first study to systematically conceptualize misevolution and provide empirical evidence of its occurrence, highlighting an urgent need for new safety paradigms for self-evolving agents. Finally, we discuss potential mitigation strategies to inspire further research on building safer and more trustworthy self-evolving agents. Our code and data are available at https://github.com/ShaoShuai0605/Misevolution . Warning: this paper includes examples that may be offensive or harmful in nature.

Next generations of radio surveys are expected to identify tens of millions of new sources, and identifying and classifying their morphologies will require novel and more efficient methods. Self-Organising Maps (SOMs), a type of unsupervised machine learning, can be used to address this problem. We map 251,259 multi-Gaussian sources from Rapid ASKAP Continuum Survey (RACS) onto a SOM with discrete neurons. Similarity metrics, such as Euclidean distances, can be used to identify the best-matching neuron or unit (BMU) for each input image. We establish a reliability threshold by visually inspecting a subset of input images and their corresponding BMU. We label the individual neurons based on observed morphologies and these labels are included in our value-added catalogue of RACS sources. Sources for which the Euclidean distance to their BMU is lesssim 5 (accounting for approximately 79% of sources) have an estimated >90% reliability for their SOM-derived morphological labels. This reliability falls to less than 70% at Euclidean distances gtrsim 7. Beyond this threshold it is unlikely that the morphological label will accurately describe a given source. Our catalogue of complex radio sources from RACS with their SOM-derived morphological labels from this work will be made publicly available.

The abilities to perceive, learn, and use generalities, similarities, classes, i.e., semantic memory (SM), is central to cognition. Machine learning (ML), neural network, and AI research has been primarily driven by tasks requiring such abilities. However, another central facet of cognition, single-trial formation of permanent memories of experiences, i.e., episodic memory (EM), has had relatively little focus. Only recently has EM-like functionality been added to Deep Learning (DL) models, e.g., Neural Turing Machine, Memory Networks. However, in these cases: a) EM is implemented as a separate module, which entails substantial data movement (and so, time and power) between the DL net itself and EM; and b) individual items are stored localistically within the EM, precluding realizing the exponential representational efficiency of distributed over localist coding. We describe Sparsey, an unsupervised, hierarchical, spatial/spatiotemporal associative memory model differing fundamentally from mainstream ML models, most crucially, in its use of sparse distributed representations (SDRs), or, cell assemblies, which admits an extremely efficient, single-trial learning algorithm that maps input similarity into code space similarity (measured as intersection). SDRs of individual inputs are stored in superposition and because similarity is preserved, the patterns of intersections over the assigned codes reflect the similarity, i.e., statistical, structure, of all orders, not simply pairwise, over the inputs. Thus, SM, i.e., a generative model, is built as a computationally free side effect of the act of storing episodic memory traces of individual inputs, either spatial patterns or sequences. We report initial results on MNIST and on the Weizmann video event recognition benchmarks. While we have not yet attained SOTA class accuracy, learning takes only minutes on a single CPU.

In self-supervised learning, a system is tasked with achieving a surrogate objective by defining alternative targets on a set of unlabeled data. The aim is to build useful representations that can be used in downstream tasks, without costly manual annotation. In this work, we propose a novel self-supervised formulation of relational reasoning that allows a learner to bootstrap a signal from information implicit in unlabeled data. Training a relation head to discriminate how entities relate to themselves (intra-reasoning) and other entities (inter-reasoning), results in rich and descriptive representations in the underlying neural network backbone, which can be used in downstream tasks such as classification and image retrieval. We evaluate the proposed method following a rigorous experimental procedure, using standard datasets, protocols, and backbones. Self-supervised relational reasoning outperforms the best competitor in all conditions by an average 14% in accuracy, and the most recent state-of-the-art model by 3%. We link the effectiveness of the method to the maximization of a Bernoulli log-likelihood, which can be considered as a proxy for maximizing the mutual information, resulting in a more efficient objective with respect to the commonly used contrastive losses.

High-precision modeling of systems is one of the main areas of industrial data analysis. Models of systems, their digital twins, are used to predict their behavior under various conditions. We have developed several models of a storage system using machine learning-based generative models. The system consists of several components: hard disk drive (HDD) and solid-state drive (SSD) storage pools with different RAID schemes and cache. Each storage component is represented by a probabilistic model that describes the probability distribution of the component performance in terms of IOPS and latency, depending on their configuration and external data load parameters. The results of the experiments demonstrate the errors of 4-10 % for IOPS and 3-16 % for latency predictions depending on the components and models of the system. The predictions show up to 0.99 Pearson correlation with Little's law, which can be used for unsupervised reliability checks of the models. In addition, we present novel data sets that can be used for benchmarking regression algorithms, conditional generative models, and uncertainty estimation methods in machine learning.

Large Language Models (LLM) based agents have shown promise in autonomously completing tasks across various domains, e.g., robotics, games, and web navigation. However, these agents typically require elaborate design and expert prompts to solve tasks in specific domains, which limits their adaptability. We introduce AutoManual, a framework enabling LLM agents to autonomously build their understanding through interaction and adapt to new environments. AutoManual categorizes environmental knowledge into diverse rules and optimizes them in an online fashion by two agents: 1) The Planner codes actionable plans based on current rules for interacting with the environment. 2) The Builder updates the rules through a well-structured rule system that facilitates online rule management and essential detail retention. To mitigate hallucinations in managing rules, we introduce a *case-conditioned prompting* strategy for the Builder. Finally, the Formulator agent compiles these rules into a comprehensive manual. The self-generated manual can not only improve the adaptability but also guide the planning of smaller LLMs while being human-readable. Given only one simple demonstration, AutoManual significantly improves task success rates, achieving 97.4\% with GPT-4-turbo and 86.2\% with GPT-3.5-turbo on ALFWorld benchmark tasks. The code is available at https://github.com/minghchen/automanual.

Approaches to continual learning aim to successfully learn a set of related tasks that arrive in an online manner. Recently, several frameworks have been developed which enable deep learning to be deployed in this learning scenario. A key modelling decision is to what extent the architecture should be shared across tasks. On the one hand, separately modelling each task avoids catastrophic forgetting but it does not support transfer learning and leads to large models. On the other hand, rigidly specifying a shared component and a task-specific part enables task transfer and limits the model size, but it is vulnerable to catastrophic forgetting and restricts the form of task-transfer that can occur. Ideally, the network should adaptively identify which parts of the network to share in a data driven way. Here we introduce such an approach called Continual Learning with Adaptive Weights (CLAW), which is based on probabilistic modelling and variational inference. Experiments show that CLAW achieves state-of-the-art performance on six benchmarks in terms of overall continual learning performance, as measured by classification accuracy, and in terms of addressing catastrophic forgetting.

The integration of knowledge extracted from diverse models, whether described by domain experts or generated by machine learning algorithms, has historically been challenged by the absence of a suitable framework for specifying and integrating structures, learning processes, data transformations, and data models or rules. In this work, we extend algebraic specification methods to address these challenges within such a framework. In our work, we tackle the challenging task of developing a comprehensive framework for defining and analyzing deep learning architectures. We believe that previous efforts have fallen short by failing to establish a clear connection between the constraints a model must adhere to and its actual implementation. Our methodology employs graphical structures that resemble Ehresmann's sketches, interpreted within a universe of fuzzy sets. This approach offers a unified theory that elegantly encompasses both deterministic and non-deterministic neural network designs. Furthermore, we highlight how this theory naturally incorporates fundamental concepts from computer science and automata theory. Our extended algebraic specification framework, grounded in graphical structures akin to Ehresmann's sketches, offers a promising solution for integrating knowledge across disparate models and domains. By bridging the gap between domain-specific expertise and machine-generated insights, we pave the way for more comprehensive, collaborative, and effective approaches to knowledge integration and modeling.

Foundation models (FMs), such as GPT-4 and AlphaFold, are reshaping the landscape of scientific research. Beyond accelerating tasks such as hypothesis generation, experimental design, and result interpretation, they prompt a more fundamental question: Are FMs merely enhancing existing scientific methodologies, or are they redefining the way science is conducted? In this paper, we argue that FMs are catalyzing a transition toward a new scientific paradigm. We introduce a three-stage framework to describe this evolution: (1) Meta-Scientific Integration, where FMs enhance workflows within traditional paradigms; (2) Hybrid Human-AI Co-Creation, where FMs become active collaborators in problem formulation, reasoning, and discovery; and (3) Autonomous Scientific Discovery, where FMs operate as independent agents capable of generating new scientific knowledge with minimal human intervention. Through this lens, we review current applications and emerging capabilities of FMs across existing scientific paradigms. We further identify risks and future directions for FM-enabled scientific discovery. This position paper aims to support the scientific community in understanding the transformative role of FMs and to foster reflection on the future of scientific discovery. Our project is available at https://github.com/usail-hkust/Awesome-Foundation-Models-for-Scientific-Discovery.

Many have observed that the development and deployment of generative machine learning (ML) and artificial intelligence (AI) models follow a distinctive pattern in which pre-trained models are adapted and fine-tuned for specific downstream tasks. However, there is limited empirical work that examines the structure of these interactions. This paper analyzes 1.86 million models on Hugging Face, a leading peer production platform for model development. Our study of model family trees -- networks that connect fine-tuned models to their base or parent -- reveals sprawling fine-tuning lineages that vary widely in size and structure. Using an evolutionary biology lens to study ML models, we use model metadata and model cards to measure the genetic similarity and mutation of traits over model families. We find that models tend to exhibit a family resemblance, meaning their genetic markers and traits exhibit more overlap when they belong to the same model family. However, these similarities depart in certain ways from standard models of asexual reproduction, because mutations are fast and directed, such that two `sibling' models tend to exhibit more similarity than parent/child pairs. Further analysis of the directional drifts of these mutations reveals qualitative insights about the open machine learning ecosystem: Licenses counter-intuitively drift from restrictive, commercial licenses towards permissive or copyleft licenses, often in violation of upstream license's terms; models evolve from multi-lingual compatibility towards english-only compatibility; and model cards reduce in length and standardize by turning, more often, to templates and automatically generated text. Overall, this work takes a step toward an empirically grounded understanding of model fine-tuning and suggests that ecological models and methods can yield novel scientific insights.

Lattices are architected metamaterials whose properties strongly depend on their geometrical design. The analogy between lattices and graphs enables the use of graph neural networks (GNNs) as a faster surrogate model compared to traditional methods such as finite element modelling. In this work, we generate a big dataset of structure-property relationships for strut-based lattices. The dataset is made available to the community which can fuel the development of methods anchored in physical principles for the fitting of fourth-order tensors. In addition, we present a higher-order GNN model trained on this dataset. The key features of the model are (i) SE(3) equivariance, and (ii) consistency with the thermodynamic law of conservation of energy. We compare the model to non-equivariant models based on a number of error metrics and demonstrate its benefits in terms of predictive performance and reduced training requirements. Finally, we demonstrate an example application of the model to an architected material design task. The methods which we developed are applicable to fourth-order tensors beyond elasticity such as piezo-optical tensor etc.

Several recent advances in AI systems (e.g., Tree-of-Thoughts and Program-Aided Language Models) solve problems by providing a "scaffolding" program that structures multiple calls to language models to generate better outputs. A scaffolding program is written in a programming language such as Python. In this work, we use a language-model-infused scaffolding program to improve itself. We start with a seed "improver" that improves an input program according to a given utility function by querying a language model several times and returning the best solution. We then run this seed improver to improve itself. Across a small set of downstream tasks, the resulting improved improver generates programs with significantly better performance than its seed improver. Afterward, we analyze the variety of self-improvement strategies proposed by the language model, including beam search, genetic algorithms, and simulated annealing. Since the language models themselves are not altered, this is not full recursive self-improvement. Nonetheless, it demonstrates that a modern language model, GPT-4 in our proof-of-concept experiments, is capable of writing code that can call itself to improve itself. We critically consider concerns around the development of self-improving technologies and evaluate the frequency with which the generated code bypasses a sandbox.

The deployment of ever-larger machine learning models reflects a growing consensus that the more expressive the modelx2013and the more data one has access tox2013the more one can improve performance. As models get deployed in a variety of real world scenarios, they inevitably face strategic environments. In this work, we consider the natural question of how the interplay of models and strategic interactions affects scaling laws. We find that strategic interactions can break the conventional view of scaling lawsx2013meaning that performance does not necessarily monotonically improve as models get larger and/ or more expressive (even with infinite data). We show the implications of this phenomenon in several contexts including strategic regression, strategic classification, and multi-agent reinforcement learning through examples of strategic environments in whichx2013by simply restricting the expressivity of one's model or policy classx2013one can achieve strictly better equilibrium outcomes. Motivated by these examples, we then propose a new paradigm for model-selection in games wherein an agent seeks to choose amongst different model classes to use as their action set in a game.

Understanding how language model performance varies with scale is critical to benchmark and algorithm development. Scaling laws are one approach to building this understanding, but the requirement of training models across many different scales has limited their use. We propose an alternative, observational approach that bypasses model training and instead builds scaling laws from ~80 publically available models. Building a single scaling law from multiple model families is challenging due to large variations in their training compute efficiencies and capabilities. However, we show that these variations are consistent with a simple, generalized scaling law where language model performance is a function of a low-dimensional capability space, and model families only vary in their efficiency in converting training compute to capabilities. Using this approach, we show the surprising predictability of complex scaling phenomena: we show that several emergent phenomena follow a smooth, sigmoidal behavior and are predictable from small models; we show that the agent performance of models such as GPT-4 can be precisely predicted from simpler non-agentic benchmarks; and we show how to predict the impact of post-training interventions like Chain-of-Thought and Self-Consistency as language model capabilities continue to improve.

Self-supervised learning (SSL) has emerged as a powerful framework to learn representations from raw data without supervision. Yet in practice, engineers face issues such as instability in tuning optimizers and collapse of representations during training. Such challenges motivate the need for a theory to shed light on the complex interplay between the choice of data augmentation, network architecture, and training algorithm. We study such an interplay with a precise analysis of generalization performance on both pretraining and downstream tasks in a theory friendly setup, and highlight several insights for SSL practitioners that arise from our theory.

Self-attributing neural networks (SANNs) present a potential path towards interpretable models for high-dimensional problems, but often face significant trade-offs in performance. In this work, we formally prove a lower bound on errors of per-feature SANNs, whereas group-based SANNs can achieve zero error and thus high performance. Motivated by these insights, we propose Sum-of-Parts (SOP), a framework that transforms any differentiable model into a group-based SANN, where feature groups are learned end-to-end without group supervision. SOP achieves state-of-the-art performance for SANNs on vision and language tasks, and we validate that the groups are interpretable on a range of quantitative and semantic metrics. We further validate the utility of SOP explanations in model debugging and cosmological scientific discovery. Our code is available at https://github.com/BrachioLab/sop

The rapid expansion of the open-source language model landscape presents an opportunity to merge the competencies of these model checkpoints by combining their parameters. Advances in transfer learning, the process of fine-tuning pretrained models for specific tasks, has resulted in the development of vast amounts of task-specific models, typically specialized in individual tasks and unable to utilize each other's strengths. Model merging facilitates the creation of multitask models without the need for additional training, offering a promising avenue for enhancing model performance and versatility. By preserving the intrinsic capabilities of the original models, model merging addresses complex challenges in AI - including the difficulties of catastrophic forgetting and multitask learning. To support this expanding area of research, we introduce MergeKit, a comprehensive, open-source library designed to facilitate the application of model merging strategies. MergeKit offers an extensible framework to efficiently merge models on any hardware, providing utility to researchers and practitioners. To date, thousands of models have been merged by the open-source community, leading to the creation of some of the worlds most powerful open-source model checkpoints, as assessed by the Open LLM Leaderboard. The library is accessible at https://github.com/arcee-ai/MergeKit.

The Vision of Autonomic Computing (ACV), proposed over two decades ago, envisions computing systems that self-manage akin to biological organisms, adapting seamlessly to changing environments. Despite decades of research, achieving ACV remains challenging due to the dynamic and complex nature of modern computing systems. Recent advancements in Large Language Models (LLMs) offer promising solutions to these challenges by leveraging their extensive knowledge, language understanding, and task automation capabilities. This paper explores the feasibility of realizing ACV through an LLM-based multi-agent framework for microservice management. We introduce a five-level taxonomy for autonomous service maintenance and present an online evaluation benchmark based on the Sock Shop microservice demo project to assess our framework's performance. Our findings demonstrate significant progress towards achieving Level 3 autonomy, highlighting the effectiveness of LLMs in detecting and resolving issues within microservice architectures. This study contributes to advancing autonomic computing by pioneering the integration of LLMs into microservice management frameworks, paving the way for more adaptive and self-managing computing systems. The code will be made available at https://aka.ms/ACV-LLM.

Self-awareness, i.e., the ability to assess and correct one's own generation, is a fundamental aspect of human intelligence, making its replication in large language models (LLMs) an important yet challenging task. Previous works tackle this by employing extensive reinforcement learning or rather relying on large external verifiers. In this work, we propose Refine via Intrinsic Self-Verification (ReVISE), an efficient and effective framework that enables LLMs to self-correct their outputs through self-verification. The core idea of ReVISE is to enable LLMs to verify their reasoning processes and continually rethink reasoning trajectories based on its verification. We introduce a structured curriculum based upon online preference learning to implement this efficiently. Specifically, as ReVISE involves two challenging tasks (i.e., self-verification and reasoning correction), we tackle each task sequentially using curriculum learning, collecting both failed and successful reasoning paths to construct preference pairs for efficient training. During inference, our approach enjoys natural test-time scaling by integrating self-verification and correction capabilities, further enhanced by our proposed confidence-aware decoding mechanism. Our experiments on various reasoning tasks demonstrate that ReVISE achieves efficient self-correction and significantly improves reasoning performance.

Bayesian optimization (BO) has contributed greatly to improving model performance by suggesting promising hyperparameter configurations iteratively based on observations from multiple training trials. However, only partial knowledge (i.e., the measured performances of trained models and their hyperparameter configurations) from previous trials is transferred. On the other hand, Self-Distillation (SD) only transfers partial knowledge learned by the task model itself. To fully leverage the various knowledge gained from all training trials, we propose the BOSS framework, which combines BO and SD. BOSS suggests promising hyperparameter configurations through BO and carefully selects pre-trained models from previous trials for SD, which are otherwise abandoned in the conventional BO process. BOSS achieves significantly better performance than both BO and SD in a wide range of tasks including general image classification, learning with noisy labels, semi-supervised learning, and medical image analysis tasks.

Extending the forecasting time is a critical demand for real applications, such as extreme weather early warning and long-term energy consumption planning. This paper studies the long-term forecasting problem of time series. Prior Transformer-based models adopt various self-attention mechanisms to discover the long-range dependencies. However, intricate temporal patterns of the long-term future prohibit the model from finding reliable dependencies. Also, Transformers have to adopt the sparse versions of point-wise self-attentions for long series efficiency, resulting in the information utilization bottleneck. Going beyond Transformers, we design Autoformer as a novel decomposition architecture with an Auto-Correlation mechanism. We break with the pre-processing convention of series decomposition and renovate it as a basic inner block of deep models. This design empowers Autoformer with progressive decomposition capacities for complex time series. Further, inspired by the stochastic process theory, we design the Auto-Correlation mechanism based on the series periodicity, which conducts the dependencies discovery and representation aggregation at the sub-series level. Auto-Correlation outperforms self-attention in both efficiency and accuracy. In long-term forecasting, Autoformer yields state-of-the-art accuracy, with a 38% relative improvement on six benchmarks, covering five practical applications: energy, traffic, economics, weather and disease. Code is available at this repository: https://github.com/thuml/Autoformer.

The Mamba layer offers an efficient selective state space model (SSM) that is highly effective in modeling multiple domains including NLP, long-range sequences processing, and computer vision. Selective SSMs are viewed as dual models, in which one trains in parallel on the entire sequence via IO-aware parallel scan, and deploys in an autoregressive manner. We add a third view and show that such models can be viewed as attention-driven models. This new perspective enables us to compare the underlying mechanisms to that of the self-attention layers in transformers and allows us to peer inside the inner workings of the Mamba model with explainability methods. Our code is publicly available.

We study the accuracy of differentially private mechanisms in the continual release model. A continual release mechanism receives a sensitive dataset as a stream of T inputs and produces, after receiving each input, an accurate output on the obtained inputs. In contrast, a batch algorithm receives the data as one batch and produces a single output. We provide the first strong lower bounds on the error of continual release mechanisms. In particular, for two fundamental problems that are widely studied and used in the batch model, we show that the worst case error of every continual release algorithm is tilde Omega(T^{1/3}) times larger than that of the best batch algorithm. Previous work shows only a polylogarithimic (in T) gap between the worst case error achievable in these two models; further, for many problems, including the summation of binary attributes, the polylogarithmic gap is tight (Dwork et al., 2010; Chan et al., 2010). Our results show that problems closely related to summation -- specifically, those that require selecting the largest of a set of sums -- are fundamentally harder in the continual release model than in the batch model. Our lower bounds assume only that privacy holds for streams fixed in advance (the "nonadaptive" setting). However, we provide matching upper bounds that hold in a model where privacy is required even for adaptively selected streams. This model may be of independent interest.

Large Language Models (LLMs) have demonstrated remarkable performance across various natural language tasks, marking significant strides towards general artificial intelligence. While general artificial intelligence is leveraged by developing increasingly large-scale models, there could be another branch to develop lightweight custom models that better serve certain domains, taking into account the high cost of training and deploying LLMs and the scarcity of resources. In this paper, we present MindLLM, a novel series of bilingual lightweight large language models, trained from scratch, alleviating such burdens by offering models with 1.3 billion and 3 billion parameters. A thorough account of experiences accrued during large model development is given, covering every step of the process, including data construction, model architecture, evaluation, and applications. Such insights are hopefully valuable for fellow academics and developers. MindLLM consistently matches or surpasses the performance of other open-source larger models on some public benchmarks. We also introduce an innovative instruction tuning framework tailored for smaller models to enhance their capabilities efficiently. Moreover, we explore the application of MindLLM in specific vertical domains such as law and finance, underscoring the agility and adaptability of our lightweight models.

Automated Machine Learning (AutoML) approaches encompass traditional methods that optimize fixed pipelines for model selection and ensembling, as well as newer LLM-based frameworks that autonomously build pipelines. While LLM-based agents have shown promise in automating machine learning tasks, they often generate low-diversity and suboptimal code, even after multiple iterations. To overcome these limitations, we introduce Tree-Search Enhanced LLM Agents (SELA), an innovative agent-based system that leverages Monte Carlo Tree Search (MCTS) to optimize the AutoML process. By representing pipeline configurations as trees, our framework enables agents to conduct experiments intelligently and iteratively refine their strategies, facilitating a more effective exploration of the machine learning solution space. This novel approach allows SELA to discover optimal pathways based on experimental feedback, improving the overall quality of the solutions. In an extensive evaluation across 20 machine learning datasets, we compare the performance of traditional and agent-based AutoML methods, demonstrating that SELA achieves a win rate of 65% to 80% against each baseline across all datasets. These results underscore the significant potential of agent-based strategies in AutoML, offering a fresh perspective on tackling complex machine learning challenges.

Large language models (LLMs) have demonstrated remarkable performance across a wide array of NLP tasks. However, their efficacy is undermined by undesired and inconsistent behaviors, including hallucination, unfaithful reasoning, and toxic content. A promising approach to rectify these flaws is self-correction, where the LLM itself is prompted or guided to fix problems in its own output. Techniques leveraging automated feedback -- either produced by the LLM itself or some external system -- are of particular interest as they are a promising way to make LLM-based solutions more practical and deployable with minimal human feedback. This paper presents a comprehensive review of this emerging class of techniques. We analyze and taxonomize a wide array of recent work utilizing these strategies, including training-time, generation-time, and post-hoc correction. We also summarize the major applications of this strategy and conclude by discussing future directions and challenges.

Foundation models, such as large language models (LLMs), have been widely recognised as transformative AI technologies due to their capabilities to understand and generate content, including plans with reasoning capabilities. Foundation model based agents derive their autonomy from the capabilities of foundation models, which enable them to autonomously break down a given goal into a set of manageable tasks and orchestrate task execution to meet the goal. Despite the huge efforts put into building foundation model based agents, the architecture design of the agents has not yet been systematically explored. Also, while there are significant benefits of using agents for planning and execution, there are serious considerations regarding responsible AI related software quality attributes, such as security and accountability. Therefore, this paper presents a pattern-oriented reference architecture that serves as guidance when designing foundation model based agents. We evaluate the completeness and utility of the proposed reference architecture by mapping it to the architecture of two real-world agents.

Researchers are investing substantial effort in developing powerful general-purpose agents, wherein Foundation Models are used as modules within agentic systems (e.g. Chain-of-Thought, Self-Reflection, Toolformer). However, the history of machine learning teaches us that hand-designed solutions are eventually replaced by learned solutions. We formulate a new research area, Automated Design of Agentic Systems (ADAS), which aims to automatically create powerful agentic system designs, including inventing novel building blocks and/or combining them in new ways. We further demonstrate that there is an unexplored yet promising approach within ADAS where agents can be defined in code and new agents can be automatically discovered by a meta agent programming ever better ones in code. Given that programming languages are Turing Complete, this approach theoretically enables the learning of any possible agentic system: including novel prompts, tool use, control flows, and combinations thereof. We present a simple yet effective algorithm named Meta Agent Search to demonstrate this idea, where a meta agent iteratively programs interesting new agents based on an ever-growing archive of previous discoveries. Through extensive experiments across multiple domains including coding, science, and math, we show that our algorithm can progressively invent agents with novel designs that greatly outperform state-of-the-art hand-designed agents. Importantly, we consistently observe the surprising result that agents invented by Meta Agent Search maintain superior performance even when transferred across domains and models, demonstrating their robustness and generality. Provided we develop it safely, our work illustrates the potential of an exciting new research direction toward automatically designing ever-more powerful agentic systems to benefit humanity.

Diffusion models have emerged as a promising alternative to autoregressive models in modeling discrete categorical data. Yet diffusion models that directly work on discrete data space do not fully exploit the power of iterative refinement, as the signals are lost during the transition between discrete states. Existing continuous diffusion models for discrete data have limited performance compared to discrete approaches, and the unclear link between them restricts the development of diffusion models for discrete data. In this work, we propose a continuous diffusion model for language modeling that incorporates the geometry of the underlying categorical distribution. We establish a connection between the discrete diffusion and continuous flow on the statistical manifold, and building on the analogy, we introduce a simple design for the diffusion process that generalizes previous discrete diffusion models. We further propose a simulation-free training framework based on radial symmetry and a simple technique to address the high dimensionality of the manifold. Comprehensive experiments on language modeling benchmarks and other modalities show that our method outperforms existing discrete diffusion models and approaches the performance of autoregressive models. Codes available at https://github.com/harryjo97/RDLM{https://github.com/harryjo97/RDLM}.

Mathematical reasoning has proven to be a critical yet challenging task for large language models (LLMs), as they often struggle with complex multi-step problems. To address these limitations, we introduce the Monte Carlo Nash Equilibrium Self-Refine Tree (MC-NEST) algorithm, an enhancement of the Monte Carlo Tree Self-Refine (MCTSr) approach. By integrating Nash Equilibrium strategies with LLM-based self-refinement and self-evaluation processes, MC-NEST aims to improve decision-making for complex mathematical reasoning tasks. This method ensures balanced exploration and exploitation of potential solutions, leveraging Upper Confidence Bound (UCT) scores and various selection policies. Through iterative critique and refinement, MC-NEST enhances the reasoning capabilities of LLMs, particularly for problems requiring strategic decision-making. Comparative analysis reveals that GPT-4o, equipped with MC-NEST using an Importance Sampling Policy, achieved superior accuracy in domains such as Number Theory and Geometry. These results suggest that both LLMs GPT-4o and Phi-3-mini can benefit from MC-NEST, with iterative self-refinement proving especially effective in expanding the reasoning capacity and problem-solving performance of LLMs. We evaluate the effectiveness of MC-NEST on challenging Olympiad-level benchmarks, demonstrating its potential to significantly boost complex mathematical reasoning performance in LLMs.

The advent of test-time scaling in large language models (LLMs), exemplified by OpenAI's o1 series, has advanced reasoning capabilities by scaling computational resource allocation during inference. While successors like QwQ, Deepseek-R1 (R1) and LIMO replicate these advancements, whether these models truly possess test-time scaling capabilities remains underexplored. This study found that longer CoTs of these o1-like models do not consistently enhance accuracy; in fact, correct solutions are often shorter than incorrect ones for the same questions. Further investigation shows this phenomenon is closely related to models' self-revision capabilities - longer CoTs contain more self-revisions, which often lead to performance degradation. We then compare sequential and parallel scaling strategies on QwQ, R1 and LIMO, finding that parallel scaling achieves better coverage and scalability. Based on these insights, we propose Shortest Majority Vote, a method that combines parallel scaling strategies with CoT length characteristics, significantly improving models' test-time scalability compared to conventional majority voting approaches.

A language model's ability to reflect on its own reasoning provides a key advantage for solving complex problems. While most recent research has focused on how this ability develops during reinforcement learning, we show that it actually begins to emerge much earlier - during the model's pre-training. To study this, we introduce deliberate errors into chains-of-thought and test whether the model can still arrive at the correct answer by recognizing and correcting these mistakes. By tracking performance across different stages of pre-training, we observe that this self-correcting ability appears early and improves steadily over time. For instance, an OLMo2-7B model pre-trained on 4 trillion tokens displays self-correction on our six self-reflection tasks.

Rapid advancements of large language model (LLM) technologies led to the introduction of powerful open-source instruction-tuned LLMs that have the same text generation quality as the state-of-the-art counterparts such as GPT-4. While the emergence of such models accelerates the adoption of LLM technologies in sensitive-information environments the authors of such models don not disclose the training data necessary for replication of the results thus making the achievements model-exclusive. Since those open-source models are also multilingual this in turn reduces the benefits of training a language specific LLMs as improved inference computation efficiency becomes the only guaranteed advantage of such costly procedure. More cost-efficient options such as vocabulary extension and subsequent continued pre-training are also inhibited by the lack of access to high-quality instruction-tuning data since it is the major factor behind the resulting LLM task-solving capabilities. To address the limitations and cut the costs of the language adaptation pipeline we propose Learned Embedding Propagation (LEP). Unlike existing approaches our method has lower training data size requirements due to minimal impact on existing LLM knowledge which we reinforce using novel ad-hoc embedding propagation procedure that allows to skip the instruction-tuning step and instead implant the new language knowledge directly into any existing instruct-tuned variant. We evaluated four Russian vocabulary adaptations for LLaMa-3-8B and Mistral-7B, showing that LEP is competitive with traditional instruction-tuning methods, achieving performance comparable to OpenChat 3.5 and LLaMa-3-8B-Instruct, with further improvements via self-calibration and continued tuning enhancing task-solving capabilities.

We propose a new approach for generative modeling based on training a neural network to be idempotent. An idempotent operator is one that can be applied sequentially without changing the result beyond the initial application, namely f(f(z))=f(z). The proposed model f is trained to map a source distribution (e.g, Gaussian noise) to a target distribution (e.g. realistic images) using the following objectives: (1) Instances from the target distribution should map to themselves, namely f(x)=x. We define the target manifold as the set of all instances that f maps to themselves. (2) Instances that form the source distribution should map onto the defined target manifold. This is achieved by optimizing the idempotence term, f(f(z))=f(z) which encourages the range of f(z) to be on the target manifold. Under ideal assumptions such a process provably converges to the target distribution. This strategy results in a model capable of generating an output in one step, maintaining a consistent latent space, while also allowing sequential applications for refinement. Additionally, we find that by processing inputs from both target and source distributions, the model adeptly projects corrupted or modified data back to the target manifold. This work is a first step towards a ``global projector'' that enables projecting any input into a target data distribution.

The surprising ability of Large Language Models (LLMs) to perform well on complex reasoning with only few-shot chain-of-thought prompts is believed to emerge only in very large-scale models (100+ billion parameters). We show that such abilities can, in fact, be distilled down from GPT-3.5 (ge 175B) to T5 variants (le 11B). We propose model specialization, to specialize the model's ability towards a target task. The hypothesis is that large models (commonly viewed as larger than 100B) have strong modeling power, but are spread on a large spectrum of tasks. Small models (commonly viewed as smaller than 10B) have limited model capacity, but if we concentrate their capacity on a specific target task, the model can achieve a decent improved performance. We use multi-step math reasoning as our testbed because it is a very typical emergent ability. We show two important aspects of model abilities: (1). there exists a very complex balance/ tradeoff between language models' multi-dimensional abilities; (2). by paying the price of decreased generic ability, we can clearly lift up the scaling curve of models smaller than 10B towards a specialized multi-step math reasoning ability. We further give comprehensive discussions about important design choices for better generalization, including the tuning data format, the start model checkpoint, and a new model selection method. We hope our practice and discoveries can serve as an important attempt towards specialized smaller models in the new research paradigm set by LLMs.

Self-play, characterized by agents' interactions with copies or past versions of itself, has recently gained prominence in reinforcement learning. This paper first clarifies the preliminaries of self-play, including the multi-agent reinforcement learning framework and basic game theory concepts. Then it provides a unified framework and classifies existing self-play algorithms within this framework. Moreover, the paper bridges the gap between the algorithms and their practical implications by illustrating the role of self-play in different scenarios. Finally, the survey highlights open challenges and future research directions in self-play. This paper is an essential guide map for understanding the multifaceted landscape of self-play in RL.

The recent rapid progress in (self) supervised learning models is in large part predicted by empirical scaling laws: a model's performance scales proportionally to its size. Analogous scaling laws remain elusive for reinforcement learning domains, however, where increasing the parameter count of a model often hurts its final performance. In this paper, we demonstrate that incorporating Mixture-of-Expert (MoE) modules, and in particular Soft MoEs (Puigcerver et al., 2023), into value-based networks results in more parameter-scalable models, evidenced by substantial performance increases across a variety of training regimes and model sizes. This work thus provides strong empirical evidence towards developing scaling laws for reinforcement learning.

Neural scaling laws (NSL) refer to the phenomenon where model performance improves with scale. Sharma & Kaplan analyzed NSL using approximation theory and predict that MSE losses decay as N^{-alpha}, alpha=4/d, where N is the number of model parameters, and d is the intrinsic input dimension. Although their theory works well for some cases (e.g., ReLU networks), we surprisingly find that a simple 1D problem y=x^2 manifests a different scaling law (alpha=1) from their predictions (alpha=4). We opened the neural networks and found that the new scaling law originates from lottery ticket ensembling: a wider network on average has more "lottery tickets", which are ensembled to reduce the variance of outputs. We support the ensembling mechanism by mechanistically interpreting single neural networks, as well as studying them statistically. We attribute the N^{-1} scaling law to the "central limit theorem" of lottery tickets. Finally, we discuss its potential implications for large language models and statistical physics-type theories of learning.

Autonomous agents have long been a prominent research focus in both academic and industry communities. Previous research in this field often focuses on training agents with limited knowledge within isolated environments, which diverges significantly from human learning processes, and thus makes the agents hard to achieve human-like decisions. Recently, through the acquisition of vast amounts of web knowledge, large language models (LLMs) have demonstrated remarkable potential in achieving human-level intelligence. This has sparked an upsurge in studies investigating LLM-based autonomous agents. In this paper, we present a comprehensive survey of these studies, delivering a systematic review of the field of LLM-based autonomous agents from a holistic perspective. More specifically, we first discuss the construction of LLM-based autonomous agents, for which we propose a unified framework that encompasses a majority of the previous work. Then, we present a comprehensive overview of the diverse applications of LLM-based autonomous agents in the fields of social science, natural science, and engineering. Finally, we delve into the evaluation strategies commonly used for LLM-based autonomous agents. Based on the previous studies, we also present several challenges and future directions in this field. To keep track of this field and continuously update our survey, we maintain a repository of relevant references at https://github.com/Paitesanshi/LLM-Agent-Survey.

The artificial intelligence (AI) world is running out of real data for training increasingly large generative models, resulting in accelerating pressure to train on synthetic data. Unfortunately, training new generative models with synthetic data from current or past generation models creates an autophagous (self-consuming) loop that degrades the quality and/or diversity of the synthetic data in what has been termed model autophagy disorder (MAD) and model collapse. Current thinking around model autophagy recommends that synthetic data is to be avoided for model training lest the system deteriorate into MADness. In this paper, we take a different tack that treats synthetic data differently from real data. Self-IMproving diffusion models with Synthetic data (SIMS) is a new training concept for diffusion models that uses self-synthesized data to provide negative guidance during the generation process to steer a model's generative process away from the non-ideal synthetic data manifold and towards the real data distribution. We demonstrate that SIMS is capable of self-improvement; it establishes new records based on the Fr\'echet inception distance (FID) metric for CIFAR-10 and ImageNet-64 generation and achieves competitive results on FFHQ-64 and ImageNet-512. Moreover, SIMS is, to the best of our knowledge, the first prophylactic generative AI algorithm that can be iteratively trained on self-generated synthetic data without going MAD. As a bonus, SIMS can adjust a diffusion model's synthetic data distribution to match any desired in-domain target distribution to help mitigate biases and ensure fairness.

Software engineers operating in complex and dynamic environments must continuously adapt to evolving requirements, learn iteratively from experience, and reconsider their approaches based on new insights. However, current large language model (LLM)-based software agents often rely on rigid processes and tend to repeat ineffective actions without the capacity to evaluate their performance or adapt their strategies over time. To address these challenges, we propose SWE-Search, a multi-agent framework that integrates Monte Carlo Tree Search (MCTS) with a self-improvement mechanism to enhance software agents' performance on repository-level software tasks. SWE-Search extends traditional MCTS by incorporating a hybrid value function that leverages LLMs for both numerical value estimation and qualitative evaluation. This enables self-feedback loops where agents iteratively refine their strategies based on both quantitative numerical evaluations and qualitative natural language assessments of pursued trajectories. The framework includes a SWE-Agent for adaptive exploration, a Value Agent for iterative feedback, and a Discriminator Agent that facilitates multi-agent debate for collaborative decision-making. Applied to the SWE-bench benchmark, our approach demonstrates a 23% relative improvement in performance across five models compared to standard open-source agents without MCTS. Our analysis reveals how performance scales with increased search depth and identifies key factors that facilitate effective self-evaluation in software agents. This work highlights the potential of self-evaluation driven search techniques to enhance agent reasoning and planning in complex, dynamic software engineering environments.

Recent work has proposed the linear representation hypothesis: that language models perform computation by manipulating one-dimensional representations of concepts ("features") in activation space. In contrast, we explore whether some language model representations may be inherently multi-dimensional. We begin by developing a rigorous definition of irreducible multi-dimensional features based on whether they can be decomposed into either independent or non-co-occurring lower-dimensional features. Motivated by these definitions, we design a scalable method that uses sparse autoencoders to automatically find multi-dimensional features in GPT-2 and Mistral 7B. These auto-discovered features include strikingly interpretable examples, e.g. circular features representing days of the week and months of the year. We identify tasks where these exact circles are used to solve computational problems involving modular arithmetic in days of the week and months of the year. Finally, we provide evidence that these circular features are indeed the fundamental unit of computation in these tasks with intervention experiments on Mistral 7B and Llama 3 8B, and we find further circular representations by breaking down the hidden states for these tasks into interpretable components.

We report a flexible multi-modal mechanics language model, MeLM, applied to solve various nonlinear forward and inverse problems, that can deal with a set of instructions, numbers and microstructure data. The framework is applied to various examples including bio-inspired hierarchical honeycomb design, carbon nanotube mechanics, and protein unfolding. In spite of the flexible nature of the model-which allows us to easily incorporate diverse materials, scales, and mechanical features-it performs well across disparate forward and inverse tasks. Based on an autoregressive attention-model, MeLM effectively represents a large multi-particle system consisting of hundreds of millions of neurons, where the interaction potentials are discovered through graph-forming self-attention mechanisms that are then used to identify relationships from emergent structures, while taking advantage of synergies discovered in the training data. We show that the model can solve complex degenerate mechanics design problems and determine novel material architectures across a range of hierarchical levels, providing an avenue for materials discovery and analysis. Looking beyond the demonstrations reported in this paper, we discuss other opportunities in applied mechanics and general considerations about the use of large language models in modeling, design, and analysis that can span a broad spectrum of material properties from mechanical, thermal, optical, to electronic.

State Space Models (SSMs) have emerged as a promising alternative to the popular transformer-based models and have been increasingly gaining attention. Compared to transformers, SSMs excel at tasks with sequential data or longer contexts, demonstrating comparable performances with significant efficiency gains. In this survey, we provide a coherent and systematic overview for SSMs, including their theoretical motivations, mathematical formulations, comparison with existing model classes, and various applications. We divide the SSM series into three main sections, providing a detailed introduction to the original SSM, the structured SSM represented by S4, and the selective SSM typified by Mamba. We put an emphasis on technicality, and highlight the various key techniques introduced to address the effectiveness and efficiency of SSMs. We hope this manuscript serves as an introduction for researchers to explore the theoretical foundations of SSMs.

This work introduces Gemma, a family of lightweight, state-of-the art open models built from the research and technology used to create Gemini models. Gemma models demonstrate strong performance across academic benchmarks for language understanding, reasoning, and safety. We release two sizes of models (2 billion and 7 billion parameters), and provide both pretrained and fine-tuned checkpoints. Gemma outperforms similarly sized open models on 11 out of 18 text-based tasks, and we present comprehensive evaluations of safety and responsibility aspects of the models, alongside a detailed description of model development. We believe the responsible release of LLMs is critical for improving the safety of frontier models, and for enabling the next wave of LLM innovations.

Large language models have astounded the world with fascinating new capabilities. However, they currently lack the ability to teach themselves new skills, relying instead on being trained on large amounts of human-generated data. We introduce SECToR (Self-Education via Chain-of-Thought Reasoning), a proof-of-concept demonstration that language models can successfully teach themselves new skills using chain-of-thought reasoning. Inspired by previous work in both reinforcement learning (Silver et al., 2017) and human cognition (Kahneman, 2011), SECToR first uses chain-of-thought reasoning to slowly think its way through problems. SECToR then fine-tunes the model to generate those same answers, this time without using chain-of-thought reasoning. Language models trained via SECToR autonomously learn to add up to 29-digit numbers without any access to any ground truth examples beyond an initial supervised fine-tuning phase consisting only of numbers with 6 or fewer digits. Our central hypothesis is that chain-of-thought reasoning can act as a policy improvement operator, analogously to how Monte-Carlo Tree Search is used in AlphaZero. We hope that this research can lead to new directions in which language models can learn to teach themselves without the need for human demonstrations.

The atmosphere affects humans in a multitude of ways, from loss of life due to adverse weather effects to long-term social and economic impacts on societies. Computer simulations of atmospheric dynamics are, therefore, of great importance for the well-being of our and future generations. Here, we propose AtmoRep, a novel, task-independent stochastic computer model of atmospheric dynamics that can provide skillful results for a wide range of applications. AtmoRep uses large-scale representation learning from artificial intelligence to determine a general description of the highly complex, stochastic dynamics of the atmosphere from the best available estimate of the system's historical trajectory as constrained by observations. This is enabled by a novel self-supervised learning objective and a unique ensemble that samples from the stochastic model with a variability informed by the one in the historical record. The task-independent nature of AtmoRep enables skillful results for a diverse set of applications without specifically training for them and we demonstrate this for nowcasting, temporal interpolation, model correction, and counterfactuals. We also show that AtmoRep can be improved with additional data, for example radar observations, and that it can be extended to tasks such as downscaling. Our work establishes that large-scale neural networks can provide skillful, task-independent models of atmospheric dynamics. With this, they provide a novel means to make the large record of atmospheric observations accessible for applications and for scientific inquiry, complementing existing simulations based on first principles.

Large Language Models (LLMs) agents are increasingly pivotal for addressing complex tasks in interactive environments. Existing work mainly focuses on enhancing performance through behavior cloning from stronger experts, yet such approaches often falter in real-world applications, mainly due to the inability to recover from errors. However, step-level critique data is difficult and expensive to collect. Automating and dynamically constructing self-critique datasets is thus crucial to empowering models with intelligent agent capabilities. In this work, we propose an iterative self-training framework, Agent-R, that enables language Agent to Reflect on the fly. Unlike traditional methods that reward or penalize actions based on correctness, Agent-R leverages MCTS to construct training data that recover correct trajectories from erroneous ones. A key challenge of agent reflection lies in the necessity for timely revision rather than waiting until the end of a rollout. To address this, we introduce a model-guided critique construction mechanism: the actor model identifies the first error step (within its current capability) in a failed trajectory. Starting from it, we splice it with the adjacent correct path, which shares the same parent node in the tree. This strategy enables the model to learn reflection based on its current policy, therefore yielding better learning efficiency. To further explore the scalability of this self-improvement paradigm, we investigate iterative refinement of both error correction capabilities and dataset construction. Our findings demonstrate that Agent-R continuously improves the model's ability to recover from errors and enables timely error correction. Experiments on three interactive environments show that Agent-R effectively equips agents to correct erroneous actions while avoiding loops, achieving superior performance compared to baseline methods (+5.59%).

In recent years there has been a tremendous surge in the general capabilities of AI systems, mainly fuelled by training foundation models on internetscale data. Nevertheless, the creation of openended, ever self-improving AI remains elusive. In this position paper, we argue that the ingredients are now in place to achieve openendedness in AI systems with respect to a human observer. Furthermore, we claim that such open-endedness is an essential property of any artificial superhuman intelligence (ASI). We begin by providing a concrete formal definition of open-endedness through the lens of novelty and learnability. We then illustrate a path towards ASI via open-ended systems built on top of foundation models, capable of making novel, humanrelevant discoveries. We conclude by examining the safety implications of generally-capable openended AI. We expect that open-ended foundation models will prove to be an increasingly fertile and safety-critical area of research in the near future.

Learning causal structure from observational data often assumes that we observe independent and identically distributed (i.\,i.\,d) data. The traditional approach aims to find a graphical representation that encodes the same set of conditional independence relationships as those present in the observed distribution. It is known that under i.\,i.\,d assumption, even with infinite data, there is a limit to how fine-grained a causal structure we can identify. To overcome this limitation, recent work has explored using data originating from different, related environments to learn richer causal structure. These approaches implicitly rely on the independent causal mechanisms (ICM) principle, which postulates that the mechanism giving rise to an effect given its causes and the mechanism which generates the causes do not inform or influence each other. Thus, components of the causal model can independently change from environment to environment. Despite its wide application in machine learning and causal inference, there is a lack of statistical formalization of the ICM principle and how it enables identification of richer causal structures from grouped data. Here we present new causal de Finetti theorems which offer a first statistical formalization of ICM principle and show how causal structure identification is possible from exchangeable data. Our work provides theoretical justification for a broad range of techniques leveraging multi-environment data to learn causal structure.

Machine learning for differential equations paves the way for computationally efficient alternatives to numerical solvers, with potentially broad impacts in science and engineering. Though current algorithms typically require simulated training data tailored to a given setting, one may instead wish to learn useful information from heterogeneous sources, or from real dynamical systems observations that are messy or incomplete. In this work, we learn general-purpose representations of PDEs from heterogeneous data by implementing joint embedding methods for self-supervised learning (SSL), a framework for unsupervised representation learning that has had notable success in computer vision. Our representation outperforms baseline approaches to invariant tasks, such as regressing the coefficients of a PDE, while also improving the time-stepping performance of neural solvers. We hope that our proposed methodology will prove useful in the eventual development of general-purpose foundation models for PDEs.

Self-reflection for Large Language Models (LLMs) has gained significant attention. Existing approaches involve models iterating and improving their previous responses based on LLMs' internal reflection ability or external feedback. However, recent research has raised doubts about whether intrinsic self-correction without external feedback may even degrade performance. Based on our empirical evidence, we find that current static reflection methods may lead to redundant, drift, and stubborn issues. To mitigate this, we introduce Instruct-of-Reflection (IoRT), a novel and general reflection framework that leverages dynamic-meta instruction to enhance the iterative reflection capability of LLMs. Specifically, we propose the instructor driven by the meta-thoughts and self-consistency classifier, generates various instructions, including refresh, stop, and select, to guide the next reflection iteration. Our experiments demonstrate that IoRT achieves an average improvement of 10.1% over established baselines in mathematical and commonsense reasoning tasks, highlighting its efficacy and applicability.

The free energy principle, and its corollary active inference, constitute a bio-inspired theory that assumes biological agents act to remain in a restricted set of preferred states of the world, i.e., they minimize their free energy. Under this principle, biological agents learn a generative model of the world and plan actions in the future that will maintain the agent in an homeostatic state that satisfies its preferences. This framework lends itself to being realized in silico, as it comprehends important aspects that make it computationally affordable, such as variational inference and amortized planning. In this work, we investigate the tool of deep learning to design and realize artificial agents based on active inference, presenting a deep-learning oriented presentation of the free energy principle, surveying works that are relevant in both machine learning and active inference areas, and discussing the design choices that are involved in the implementation process. This manuscript probes newer perspectives for the active inference framework, grounding its theoretical aspects into more pragmatic affairs, offering a practical guide to active inference newcomers and a starting point for deep learning practitioners that would like to investigate implementations of the free energy principle.

In the context of personalized federated learning (FL), the critical challenge is to balance local model improvement and global model tuning when the personal and global objectives may not be exactly aligned. Inspired by Bayesian hierarchical models, we develop a self-aware personalized FL method where each client can automatically balance the training of its local personal model and the global model that implicitly contributes to other clients' training. Such a balance is derived from the inter-client and intra-client uncertainty quantification. A larger inter-client variation implies more personalization is needed. Correspondingly, our method uses uncertainty-driven local training steps and aggregation rule instead of conventional local fine-tuning and sample size-based aggregation. With experimental studies on synthetic data, Amazon Alexa audio data, and public datasets such as MNIST, FEMNIST, CIFAR10, and Sent140, we show that our proposed method can achieve significantly improved personalization performance compared with the existing counterparts.

Diffusion Models are popular generative modeling methods in various vision tasks, attracting significant attention. They can be considered a unique instance of self-supervised learning methods due to their independence from label annotation. This survey explores the interplay between diffusion models and representation learning. It provides an overview of diffusion models' essential aspects, including mathematical foundations, popular denoising network architectures, and guidance methods. Various approaches related to diffusion models and representation learning are detailed. These include frameworks that leverage representations learned from pre-trained diffusion models for subsequent recognition tasks and methods that utilize advancements in representation and self-supervised learning to enhance diffusion models. This survey aims to offer a comprehensive overview of the taxonomy between diffusion models and representation learning, identifying key areas of existing concerns and potential exploration. Github link: https://github.com/dongzhuoyao/Diffusion-Representation-Learning-Survey-Taxonomy

The ubiquity of large-scale Pre-Trained Models (PTMs) is on the rise, sparking interest in model hubs, and dedicated platforms for hosting PTMs. Despite this trend, a comprehensive exploration of the challenges that users encounter and how the community leverages PTMs remains lacking. To address this gap, we conducted an extensive mixed-methods empirical study by focusing on discussion forums and the model hub of HuggingFace, the largest public model hub. Based on our qualitative analysis, we present a taxonomy of the challenges and benefits associated with PTM reuse within this community. We then conduct a quantitative study to track model-type trends and model documentation evolution over time. Our findings highlight prevalent challenges such as limited guidance for beginner users, struggles with model output comprehensibility in training or inference, and a lack of model understanding. We also identified interesting trends among models where some models maintain high upload rates despite a decline in topics related to them. Additionally, we found that despite the introduction of model documentation tools, its quantity has not increased over time, leading to difficulties in model comprehension and selection among users. Our study sheds light on new challenges in reusing PTMs that were not reported before and we provide recommendations for various stakeholders involved in PTM reuse.

Structured state-space models (SSMs) such as S4, stemming from the seminal work of Gu et al., are gaining popularity as effective approaches for modeling sequential data. Deep SSMs demonstrate outstanding performance across a diverse set of domains, at a reduced training and inference cost compared to attention-based transformers. Recent developments show that if the linear recurrence powering SSMs allows for multiplicative interactions between inputs and hidden states (e.g. GateLoop, Mamba, GLA), then the resulting architecture can surpass in both in accuracy and efficiency attention-powered foundation models trained on text, at scales of billion parameters. In this paper, we give theoretical grounding to this recent finding using tools from Rough Path Theory: we show that when random linear recurrences are equipped with simple input-controlled transitions (selectivity mechanism), then the hidden state is provably a low-dimensional projection of a powerful mathematical object called the signature of the input -- capturing non-linear interactions between tokens at distinct timescales. Our theory not only motivates the success of modern selective state-space models such as Mamba but also provides a solid framework to understand the expressive power of future SSM variants.

Deep neural networks have demonstrated remarkable performance in supervised learning tasks but require large amounts of labeled data. Self-supervised learning offers an alternative paradigm, enabling the model to learn from data without explicit labels. Information theory has been instrumental in understanding and optimizing deep neural networks. Specifically, the information bottleneck principle has been applied to optimize the trade-off between compression and relevant information preservation in supervised settings. However, the optimal information objective in self-supervised learning remains unclear. In this paper, we review various approaches to self-supervised learning from an information-theoretic standpoint and present a unified framework that formalizes the self-supervised information-theoretic learning problem. We integrate existing research into a coherent framework, examine recent self-supervised methods, and identify research opportunities and challenges. Moreover, we discuss empirical measurement of information-theoretic quantities and their estimators. This paper offers a comprehensive review of the intersection between information theory, self-supervised learning, and deep neural networks.

Self-supervised learning has garnered increasing attention in time series analysis for benefiting various downstream tasks and reducing reliance on labeled data. Despite its effectiveness, existing methods often struggle to comprehensively capture both long-term dynamic evolution and subtle local patterns in a unified manner. In this work, we propose TimeDART, a novel self-supervised time series pre-training framework that unifies two powerful generative paradigms to learn more transferable representations. Specifically, we first employ a causal Transformer encoder, accompanied by a patch-based embedding strategy, to model the evolving trends from left to right. Building on this global modeling, we further introduce a denoising diffusion process to capture fine-grained local patterns through forward diffusion and reverse denoising. Finally, we optimize the model in an autoregressive manner. As a result, TimeDART effectively accounts for both global and local sequence features in a coherent way. We conduct extensive experiments on public datasets for time series forecasting and classification. The experimental results demonstrate that TimeDART consistently outperforms previous compared methods, validating the effectiveness of our approach. Our code is available at https://github.com/Melmaphother/TimeDART.

As AI model size grows, neural scaling laws have become a crucial tool to predict the improvements of large models when increasing capacity and the size of original (human or natural) training data. Yet, the widespread use of popular models means that the ecosystem of online data and text will co-evolve to progressively contain increased amounts of synthesized data. In this paper we ask: How will the scaling laws change in the inevitable regime where synthetic data makes its way into the training corpus? Will future models, still improve, or be doomed to degenerate up to total (model) collapse? We develop a theoretical framework of model collapse through the lens of scaling laws. We discover a wide range of decay phenomena, analyzing loss of scaling, shifted scaling with number of generations, the ''un-learning" of skills, and grokking when mixing human and synthesized data. Our theory is validated by large-scale experiments with a transformer on an arithmetic task and text generation using the large language model Llama2.

Advancements in generative AI have broadened the potential applications of Large Language Models (LLMs) in the development of autonomous agents. Achieving true autonomy requires accumulating and updating knowledge gained from interactions with the environment and effectively utilizing it. Current LLM-based approaches leverage past experiences using a full history of observations, summarization or retrieval augmentation. However, these unstructured memory representations do not facilitate the reasoning and planning essential for complex decision-making. In our study, we introduce AriGraph, a novel method wherein the agent constructs a memory graph that integrates semantic and episodic memories while exploring the environment. This graph structure facilitates efficient associative retrieval of interconnected concepts, relevant to the agent's current state and goals, thus serving as an effective environmental model that enhances the agent's exploratory and planning capabilities. We demonstrate that our Ariadne LLM agent, equipped with this proposed memory architecture augmented with planning and decision-making, effectively handles complex tasks on a zero-shot basis in the TextWorld environment. Our approach markedly outperforms established methods such as full-history, summarization, and Retrieval-Augmented Generation in various tasks, including the cooking challenge from the First TextWorld Problems competition and novel tasks like house cleaning and puzzle Treasure Hunting.

Deep Neural Networks (DNNs) are being adopted as components in software systems. Creating and specializing DNNs from scratch has grown increasingly difficult as state-of-the-art architectures grow more complex. Following the path of traditional software engineering, machine learning engineers have begun to reuse large-scale pre-trained models (PTMs) and fine-tune these models for downstream tasks. Prior works have studied reuse practices for traditional software packages to guide software engineers towards better package maintenance and dependency management. We lack a similar foundation of knowledge to guide behaviors in pre-trained model ecosystems. In this work, we present the first empirical investigation of PTM reuse. We interviewed 12 practitioners from the most popular PTM ecosystem, Hugging Face, to learn the practices and challenges of PTM reuse. From this data, we model the decision-making process for PTM reuse. Based on the identified practices, we describe useful attributes for model reuse, including provenance, reproducibility, and portability. Three challenges for PTM reuse are missing attributes, discrepancies between claimed and actual performance, and model risks. We substantiate these identified challenges with systematic measurements in the Hugging Face ecosystem. Our work informs future directions on optimizing deep learning ecosystems by automated measuring useful attributes and potential attacks, and envision future research on infrastructure and standardization for model registries.

We introduce LADDER (Learning through Autonomous Difficulty-Driven Example Recursion), a framework which enables Large Language Models to autonomously improve their problem-solving capabilities through self-guided learning by recursively generating and solving progressively simpler variants of complex problems. Unlike prior approaches that require curated datasets or human feedback, LADDER leverages a model's own capabilities to generate easier question variants. We demonstrate LADDER's effectiveness in the subject of mathematical integration, improving Llama 3.2 3B's accuracy from 1% to 82% on undergraduate-level problems and enabling Qwen2.5 7B Deepseek-R1 Distilled to achieve 73% on the MIT Integration Bee qualifying examination. We also introduce TTRL (Test-Time Reinforcement Learning), where we perform reinforcement learning on variants of test problems at inference time. TTRL enables Qwen2.5 7B Deepseek-R1 Distilled to achieve a state-of-the-art score of 90% on the MIT Integration Bee qualifying examination, surpassing OpenAI o1's performance. These results show how self-directed strategic learning can achieve significant capability improvements without relying on architectural scaling or human supervision.

Recent multi-agent frameworks built upon large language models (LLMs) have demonstrated remarkable capabilities in complex task planning. However, in real-world enterprise environments, business workflows are typically composed through modularization and reuse of numerous subprocesses, resulting in intricate workflows characterized by lengthy and deeply nested execution paths. Such complexity poses significant challenges for LLM-driven orchestration, as extended reasoning chains and state-space explosions severely impact planning effectiveness and the proper sequencing of tool invocations. Therefore, developing an orchestration method with controllable structures capable of handling multi-layer nesting becomes a critical issue. To address this, we propose a novel structure-driven orchestration framework Self-Organizing Agent Network (SOAN). SOAN incrementally builds a formalized agent network by identifying and encapsulating structural units as independent agents, enhancing modularity and clarity in orchestration. Extensive evaluations were performed using multiple benchmarks as well as a real-world enterprise workflow dataset. Experimental results demonstrate that SOAN significantly outperforms state-of-the-art methods in terms of adaptability, fault tolerance, and execution efficiency.

Self-supervised training of language models (LMs) has seen great success for protein sequences in learning meaningful representations and for generative drug design. Most protein LMs are based on the Transformer architecture trained on individual proteins with short context lengths. Such protein LMs cannot extrapolate to longer proteins and protein complexes well. They also fail to account for the underlying biological mechanisms carried out by biomolecular interactions and dynamics i.e., proteins often interact with other proteins, molecules, and pathways in complex biological systems. In this work, we propose LC-PLM based on an alternative protein LM architecture, BiMamba-S, built off selective structured state-space models, to learn high-quality universal protein representations at the amino acid token level using masked language modeling. We also introduce its graph-contextual variant, LC-PLM-G, which contextualizes protein-protein interaction (PPI) graphs for a second stage of training. LC-PLM demonstrates favorable neural scaling laws, better length extrapolation capability, and a 7% to 34% improvement on protein downstream tasks than Transformer-based ESM-2. LC-PLM-G further trained within the context of PPI graphs shows promising results on protein structure and function prediction tasks. Our study demonstrates the benefit of increasing the context size with computationally efficient LM architecture (e.g. structured state space models) in learning universal protein representations and incorporating molecular interaction context contained in biological graphs.

Transformer-based foundation models have emerged as a dominant paradigm in time series analysis, offering unprecedented capabilities in tasks such as forecasting, anomaly detection, classification, trend analysis and many more time series analytical tasks. This survey provides a comprehensive overview of the current state of the art pre-trained foundation models, introducing a novel taxonomy to categorize them across several dimensions. Specifically, we classify models by their architecture design, distinguishing between those leveraging patch-based representations and those operating directly on raw sequences. The taxonomy further includes whether the models provide probabilistic or deterministic predictions, and whether they are designed to work with univariate time series or can handle multivariate time series out of the box. Additionally, the taxonomy encompasses model scale and complexity, highlighting differences between lightweight architectures and large-scale foundation models. A unique aspect of this survey is its categorization by the type of objective function employed during training phase. By synthesizing these perspectives, this survey serves as a resource for researchers and practitioners, providing insights into current trends and identifying promising directions for future research in transformer-based time series modeling.

Self-supervised learning excels in learning representations from large amounts of unlabeled data, demonstrating success across multiple data modalities. Yet, extending self-supervised learning to new modalities is non-trivial because the specifics of existing methods are tailored to each domain, such as domain-specific augmentations which reflect the invariances in the target task. While masked modeling is promising as a domain-agnostic framework for self-supervised learning because it does not rely on input augmentations, its mask sampling procedure remains domain-specific. We present Self-guided Masked Autoencoders (SMA), a fully domain-agnostic masked modeling method. SMA trains an attention based model using a masked modeling objective, by learning masks to sample without any domain-specific assumptions. We evaluate SMA on three self-supervised learning benchmarks in protein biology, chemical property prediction, and particle physics. We find SMA is capable of learning representations without domain-specific knowledge and achieves state-of-the-art performance on these three benchmarks.

We present a transformer architecture-based foundation model for tasks at high-energy particle colliders such as the Large Hadron Collider. We train the model to classify jets using a self-supervised strategy inspired by the Joint Embedding Predictive Architecture. We use the JetClass dataset containing 100M jets of various known particles to pre-train the model with a data-centric approach -- the model uses a fraction of the jet constituents as the context to predict the embeddings of the unseen target constituents. Our pre-trained model fares well with other datasets for standard classification benchmark tasks. We test our model on two additional downstream tasks: top tagging and differentiating light-quark jets from gluon jets. We also evaluate our model with task-specific metrics and baselines and compare it with state-of-the-art models in high-energy physics. Project site: https://hep-jepa.github.io/

Training models to act as agents that can effectively navigate and perform actions in a complex environment, such as a web browser, has typically been challenging due to lack of training data. Large language models (LLMs) have recently demonstrated some capability to navigate novel environments as agents in a zero-shot or few-shot fashion, purely guided by natural language instructions as prompts. Recent research has also demonstrated LLMs have the capability to exceed their base performance through self-improvement, i.e. fine-tuning on data generated by the model itself. In this work, we explore the extent to which LLMs can self-improve their performance as agents in long-horizon tasks in a complex environment using the WebArena benchmark. In WebArena, an agent must autonomously navigate and perform actions on web pages to achieve a specified objective. We explore fine-tuning on three distinct synthetic training data mixtures and achieve a 31\% improvement in task completion rate over the base model on the WebArena benchmark through a self-improvement procedure. We additionally contribute novel evaluation metrics for assessing the performance, robustness, capabilities, and quality of trajectories of our fine-tuned agent models to a greater degree than simple, aggregate-level benchmark scores currently used to measure self-improvement.

Machine learning has achieved remarkable success in many applications. However, existing studies are largely based on the closed-world assumption, which assumes that the environment is stationary, and the model is fixed once deployed. In many real-world applications, this fundamental and rather naive assumption may not hold because an open environment is complex, dynamic, and full of unknowns. In such cases, rejecting unknowns, discovering novelties, and then incrementally learning them, could enable models to be safe and evolve continually as biological systems do. This paper provides a holistic view of open-world machine learning by investigating unknown rejection, novel class discovery, and class-incremental learning in a unified paradigm. The challenges, principles, and limitations of current methodologies are discussed in detail. Finally, we discuss several potential directions for future research. This paper aims to provide a comprehensive introduction to the emerging open-world machine learning paradigm, to help researchers build more powerful AI systems in their respective fields, and to promote the development of artificial general intelligence.

Knowledge distillation is classically a procedure where a neural network is trained on the output of another network along with the original targets in order to transfer knowledge between the architectures. The special case of self-distillation, where the network architectures are identical, has been observed to improve generalization accuracy. In this paper, we consider an iterative variant of self-distillation in a kernel regression setting, in which successive steps incorporate both model outputs and the ground-truth targets. This allows us to provide the first theoretical results on the importance of using the weighted ground-truth targets in self-distillation. Our focus is on fitting nonlinear functions to training data with a weighted mean square error objective function suitable for distillation, subject to ell_2 regularization of the model parameters. We show that any such function obtained with self-distillation can be calculated directly as a function of the initial fit, and that infinite distillation steps yields the same optimization problem as the original with amplified regularization. Furthermore, we provide a closed form solution for the optimal choice of weighting parameter at each step, and show how to efficiently estimate this weighting parameter for deep learning and significantly reduce the computational requirements compared to a grid search.

Large foundation models, including large language models (LLMs), vision transformers (ViTs), diffusion, and LLM-based multimodal models, are revolutionizing the entire machine learning lifecycle, from training to deployment. However, the substantial advancements in versatility and performance these models offer come at a significant cost in terms of hardware resources. To support the growth of these large models in a scalable and environmentally sustainable way, there has been a considerable focus on developing resource-efficient strategies. This survey delves into the critical importance of such research, examining both algorithmic and systemic aspects. It offers a comprehensive analysis and valuable insights gleaned from existing literature, encompassing a broad array of topics from cutting-edge model architectures and training/serving algorithms to practical system designs and implementations. The goal of this survey is to provide an overarching understanding of how current approaches are tackling the resource challenges posed by large foundation models and to potentially inspire future breakthroughs in this field.

Linear time-invariant state space models (SSM) are a classical model from engineering and statistics, that have recently been shown to be very promising in machine learning through the Structured State Space sequence model (S4). A core component of S4 involves initializing the SSM state matrix to a particular matrix called a HiPPO matrix, which was empirically important for S4's ability to handle long sequences. However, the specific matrix that S4 uses was actually derived in previous work for a particular time-varying dynamical system, and the use of this matrix as a time-invariant SSM had no known mathematical interpretation. Consequently, the theoretical mechanism by which S4 models long-range dependencies actually remains unexplained. We derive a more general and intuitive formulation of the HiPPO framework, which provides a simple mathematical interpretation of S4 as a decomposition onto exponentially-warped Legendre polynomials, explaining its ability to capture long dependencies. Our generalization introduces a theoretically rich class of SSMs that also lets us derive more intuitive S4 variants for other bases such as the Fourier basis, and explains other aspects of training S4, such as how to initialize the important timescale parameter. These insights improve S4's performance to 86% on the Long Range Arena benchmark, with 96% on the most difficult Path-X task.

Current automated systems have crucial limitations that need to be addressed before artificial intelligence can reach human-like levels and bring new technological revolutions. Among others, our societies still lack Level 5 self-driving cars, domestic robots, and virtual assistants that learn reliable world models, reason, and plan complex action sequences. In these notes, we summarize the main ideas behind the architecture of autonomous intelligence of the future proposed by Yann LeCun. In particular, we introduce energy-based and latent variable models and combine their advantages in the building block of LeCun's proposal, that is, in the hierarchical joint embedding predictive architecture (H-JEPA).

Large language models (LLMs) are powerful but static; they lack mechanisms to adapt their weights in response to new tasks, knowledge, or examples. We introduce Self-Adapting LLMs (SEAL), a framework that enables LLMs to self-adapt by generating their own finetuning data and update directives. Given a new input, the model produces a self-edit-a generation that may restructure the information in different ways, specify optimization hyperparameters, or invoke tools for data augmentation and gradient-based updates. Through supervised finetuning (SFT), these self-edits result in persistent weight updates, enabling lasting adaptation. To train the model to produce effective self-edits, we use a reinforcement learning loop with the downstream performance of the updated model as the reward signal. Unlike prior approaches that rely on separate adaptation modules or auxiliary networks, SEAL directly uses the model's own generation to control its adaptation process. Experiments on knowledge incorporation and few-shot generalization show that SEAL is a promising step toward language models capable of self-directed adaptation. Our website and code is available at https://jyopari.github.io/posts/seal.

Self-supervised neural language models have recently achieved unprecedented success, from natural language processing to learning the languages of biological sequences and organic molecules. These models have demonstrated superior performance in the generation, structure classification, and functional predictions for proteins and molecules with learned representations. However, most of the masking-based pre-trained language models are not designed for generative design, and their black-box nature makes it difficult to interpret their design logic. Here we propose BLMM Crystal Transformer, a neural network based probabilistic generative model for generative and tinkering design of inorganic materials. Our model is built on the blank filling language model for text generation and has demonstrated unique advantages in learning the "materials grammars" together with high-quality generation, interpretability, and data efficiency. It can generate chemically valid materials compositions with as high as 89.7\% charge neutrality and 84.8\% balanced electronegativity, which are more than 4 and 8 times higher compared to a pseudo random sampling baseline. The probabilistic generation process of BLMM allows it to recommend tinkering operations based on learned materials chemistry and makes it useful for materials doping. Combined with the TCSP crysal structure prediction algorithm, We have applied our model to discover a set of new materials as validated using DFT calculations. Our work thus brings the unsupervised transformer language models based generative artificial intelligence to inorganic materials. A user-friendly web app has been developed for computational materials doping and can be accessed freely at www.materialsatlas.org/blmtinker.

Despite the impressive capabilities of Large Language Models (LLMs) on various tasks, they still struggle with scenarios that involves complex reasoning and planning. Recent work proposed advanced prompting techniques and the necessity of fine-tuning with high-quality data to augment LLMs' reasoning abilities. However, these approaches are inherently constrained by data availability and quality. In light of this, self-correction and self-learning emerge as viable solutions, employing strategies that allow LLMs to refine their outputs and learn from self-assessed rewards. Yet, the efficacy of LLMs in self-refining its response, particularly in complex reasoning and planning task, remains dubious. In this paper, we introduce AlphaLLM for the self-improvements of LLMs, which integrates Monte Carlo Tree Search (MCTS) with LLMs to establish a self-improving loop, thereby enhancing the capabilities of LLMs without additional annotations. Drawing inspiration from the success of AlphaGo, AlphaLLM addresses the unique challenges of combining MCTS with LLM for self-improvement, including data scarcity, the vastness search spaces of language tasks, and the subjective nature of feedback in language tasks. AlphaLLM is comprised of prompt synthesis component, an efficient MCTS approach tailored for language tasks, and a trio of critic models for precise feedback. Our experimental results in mathematical reasoning tasks demonstrate that AlphaLLM significantly enhances the performance of LLMs without additional annotations, showing the potential for self-improvement in LLMs.

Generative AI (GAI) offers unprecedented opportunities for research and innovation, but its commercialization has raised concerns about transparency, reproducibility, and safety. Many open GAI models lack the necessary components for full understanding and reproducibility, and some use restrictive licenses whilst claiming to be ``open-source''. To address these concerns, we propose the Model Openness Framework (MOF), a ranked classification system that rates machine learning models based on their completeness and openness, following principles of open science, open source, open data, and open access. The MOF requires specific components of the model development lifecycle to be included and released under appropriate open licenses. This framework aims to prevent misrepresentation of models claiming to be open, guide researchers and developers in providing all model components under permissive licenses, and help individuals and organizations identify models that can be safely adopted without restrictions. By promoting transparency and reproducibility, the MOF combats ``openwashing'' practices and establishes completeness and openness as primary criteria alongside the core tenets of responsible AI. Wide adoption of the MOF will foster a more open AI ecosystem, benefiting research, innovation, and adoption of state-of-the-art models.

Mathematical geometric problem solving (GPS) often requires effective integration of multimodal information and verifiable logical coherence. Despite the fast development of large language models in general problem solving, it remains unresolved regarding with both methodology and benchmarks, especially given the fact that exiting synthetic GPS benchmarks are often not self-verified and contain noise and self-contradicted information due to the illusion of LLMs. In this paper, we propose a scalable data engine called TrustGeoGen for problem generation, with formal verification to provide a principled benchmark, which we believe lays the foundation for the further development of methods for GPS. The engine synthesizes geometric data through four key innovations: 1) multimodal-aligned generation of diagrams, textual descriptions, and stepwise solutions; 2) formal verification ensuring rule-compliant reasoning paths; 3) a bootstrapping mechanism enabling complexity escalation via recursive state generation and 4) our devised GeoExplore series algorithms simultaneously produce multi-solution variants and self-reflective backtracking traces. By formal logical verification, TrustGeoGen produces GeoTrust-200K dataset with guaranteed modality integrity, along with GeoTrust-test testset. Experiments reveal the state-of-the-art models achieve only 49.17\% accuracy on GeoTrust-test, demonstrating its evaluation stringency. Crucially, models trained on GeoTrust achieve OOD generalization on GeoQA, significantly reducing logical inconsistencies relative to pseudo-label annotated by OpenAI-o1. Our code is available at https://github.com/Alpha-Innovator/TrustGeoGen

We introduce Cognitive Kernel, an open-source agent system towards the goal of generalist autopilots. Unlike copilot systems, which primarily rely on users to provide essential state information (e.g., task descriptions) and assist users by answering questions or auto-completing contents, autopilot systems must complete tasks from start to finish independently, which requires the system to acquire the state information from the environments actively. To achieve this, an autopilot system should be capable of understanding user intents, actively gathering necessary information from various real-world sources, and making wise decisions. Cognitive Kernel adopts a model-centric design. In our implementation, the central policy model (a fine-tuned LLM) initiates interactions with the environment using a combination of atomic actions, such as opening files, clicking buttons, saving intermediate results to memory, or calling the LLM itself. This differs from the widely used environment-centric design, where a task-specific environment with predefined actions is fixed, and the policy model is limited to selecting the correct action from a given set of options. Our design facilitates seamless information flow across various sources and provides greater flexibility. We evaluate our system in three use cases: real-time information management, private information management, and long-term memory management. The results demonstrate that Cognitive Kernel achieves better or comparable performance to other closed-source systems in these scenarios. Cognitive Kernel is fully dockerized, ensuring everyone can deploy it privately and securely. We open-source the system and the backbone model to encourage further research on LLM-driven autopilot systems.

Self-supervised learning has emerged as a highly effective approach in the fields of natural language processing and computer vision. It is also applicable to brain signals such as electroencephalography (EEG) data, given the abundance of available unlabeled data that exist in a wide spectrum of real-world medical applications ranging from seizure detection to wave analysis. The existing works leveraging self-supervised learning on EEG modeling mainly focus on pretraining upon each individual dataset corresponding to a single downstream task, which cannot leverage the power of abundant data, and they may derive sub-optimal solutions with a lack of generalization. Moreover, these methods rely on end-to-end model learning which is not easy for humans to understand. In this paper, we present a novel EEG foundation model, namely EEGFormer, pretrained on large-scale compound EEG data. The pretrained model cannot only learn universal representations on EEG signals with adaptable performance on various downstream tasks but also provide interpretable outcomes of the useful patterns within the data. To validate the effectiveness of our model, we extensively evaluate it on various downstream tasks and assess the performance under different transfer settings. Furthermore, we demonstrate how the learned model exhibits transferable anomaly detection performance and provides valuable interpretability of the acquired patterns via self-supervised learning.

Representations learned via self-supervised learning (SSL) can be susceptible to dimensional collapse, where the learned representation subspace is of extremely low dimensionality and thus fails to represent the full data distribution and modalities. Dimensional collapse also known as the "underfilling" phenomenon is one of the major causes of degraded performance on downstream tasks. Previous work has investigated the dimensional collapse problem of SSL at a global level. In this paper, we demonstrate that representations can span over high dimensional space globally, but collapse locally. To address this, we propose a method called local dimensionality regularization (LDReg). Our formulation is based on the derivation of the Fisher-Rao metric to compare and optimize local distance distributions at an asymptotically small radius for each data point. By increasing the local intrinsic dimensionality, we demonstrate through a range of experiments that LDReg improves the representation quality of SSL. The results also show that LDReg can regularize dimensionality at both local and global levels.

Scientific Large Language Models (Sci-LLMs) are transforming how knowledge is represented, integrated, and applied in scientific research, yet their progress is shaped by the complex nature of scientific data. This survey presents a comprehensive, data-centric synthesis that reframes the development of Sci-LLMs as a co-evolution between models and their underlying data substrate. We formulate a unified taxonomy of scientific data and a hierarchical model of scientific knowledge, emphasizing the multimodal, cross-scale, and domain-specific challenges that differentiate scientific corpora from general natural language processing datasets. We systematically review recent Sci-LLMs, from general-purpose foundations to specialized models across diverse scientific disciplines, alongside an extensive analysis of over 270 pre-/post-training datasets, showing why Sci-LLMs pose distinct demands -- heterogeneous, multi-scale, uncertainty-laden corpora that require representations preserving domain invariance and enabling cross-modal reasoning. On evaluation, we examine over 190 benchmark datasets and trace a shift from static exams toward process- and discovery-oriented assessments with advanced evaluation protocols. These data-centric analyses highlight persistent issues in scientific data development and discuss emerging solutions involving semi-automated annotation pipelines and expert validation. Finally, we outline a paradigm shift toward closed-loop systems where autonomous agents based on Sci-LLMs actively experiment, validate, and contribute to a living, evolving knowledge base. Collectively, this work provides a roadmap for building trustworthy, continually evolving artificial intelligence (AI) systems that function as a true partner in accelerating scientific discovery.

We introduce marginalization models (MaMs), a new family of generative models for high-dimensional discrete data. They offer scalable and flexible generative modeling with tractable likelihoods by explicitly modeling all induced marginal distributions. Marginalization models enable fast evaluation of arbitrary marginal probabilities with a single forward pass of the neural network, which overcomes a major limitation of methods with exact marginal inference, such as autoregressive models (ARMs). We propose scalable methods for learning the marginals, grounded in the concept of "marginalization self-consistency". Unlike previous methods, MaMs support scalable training of any-order generative models for high-dimensional problems under the setting of energy-based training, where the goal is to match the learned distribution to a given desired probability (specified by an unnormalized (log) probability function such as energy function or reward function). We demonstrate the effectiveness of the proposed model on a variety of discrete data distributions, including binary images, language, physical systems, and molecules, for maximum likelihood and energy-based training settings. MaMs achieve orders of magnitude speedup in evaluating the marginal probabilities on both settings. For energy-based training tasks, MaMs enable any-order generative modeling of high-dimensional problems beyond the capability of previous methods. Code is at https://github.com/PrincetonLIPS/MaM.

Neural multivariate regression underpins a wide range of domains such as control, robotics, and finance, yet the geometry of its learned representations remains poorly characterized. While neural collapse has been shown to benefit generalization in classification, we find that analogous collapse in regression consistently degrades performance. To explain this contrast, we analyze models through the lens of intrinsic dimension. Across control tasks and synthetic datasets, we estimate the intrinsic dimension of last-layer features (ID_H) and compare it with that of the regression targets (ID_Y). Collapsed models exhibit ID_H < ID_Y, leading to over-compression and poor generalization, whereas non-collapsed models typically maintain ID_H > ID_Y. For the non-collapsed models, performance with respect to ID_H depends on the data quantity and noise levels. From these observations, we identify two regimes (over-compressed and under-compressed) that determine when expanding or reducing feature dimensionality improves performance. Our results provide new geometric insights into neural regression and suggest practical strategies for enhancing generalization.

Self-supervised features are the cornerstone of modern machine learning systems. They are typically pre-trained on data collections whose construction and curation typically require extensive human effort. This manual process has some limitations similar to those encountered in supervised learning, e.g., the crowd-sourced selection of data is costly and time-consuming, preventing scaling the dataset size. In this work, we consider the problem of automatic curation of high-quality datasets for self-supervised pre-training. We posit that such datasets should be large, diverse and balanced, and propose a clustering-based approach for building ones satisfying all these criteria. Our method involves successive and hierarchical applications of k-means on a large and diverse data repository to obtain clusters that distribute uniformly among data concepts, followed by a hierarchical, balanced sampling step from these clusters. Extensive experiments on three different data domains including web-based images, satellite images and text show that features trained on our automatically curated datasets outperform those trained on uncurated data while being on par or better than ones trained on manually curated data.

The rapid development of AI systems has been greatly influenced by the emergence of foundation models. A common approach for targeted problems involves fine-tuning these pre-trained foundation models for specific target tasks, resulting in a rapid spread of models fine-tuned across a diverse array of tasks. This work focuses on the problem of merging multiple fine-tunings of the same foundation model derived from a spectrum of auxiliary tasks. We introduce a new simple method, Model Breadcrumbs, which consists of a sparsely defined set of weights that carve out a trajectory within the weight space of a pre-trained model, enhancing task performance when traversed. These breadcrumbs are constructed by subtracting the weights from a pre-trained model before and after fine-tuning, followed by a sparsification process that eliminates weight outliers and negligible perturbations. Our experiments demonstrate the effectiveness of Model Breadcrumbs to simultaneously improve performance across multiple tasks. This contribution aligns with the evolving paradigm of updatable machine learning, reminiscent of the collaborative principles underlying open-source software development, fostering a community-driven effort to reliably update machine learning models. Our method is shown to be more efficient and unlike previous proposals does not require hyperparameter tuning for each new task added. Through extensive experimentation involving various models, tasks, and modalities we establish that integrating Model Breadcrumbs offers a simple, efficient, and highly effective approach for constructing multi-task models and facilitating updates to foundation models.

Recent advancements in large language models (LLMs) have significantly advanced the automation of software development tasks, including code synthesis, program repair, and test generation. More recently, researchers and industry practitioners have developed various autonomous LLM agents to perform end-to-end software development tasks. These agents are equipped with the ability to use tools, run commands, observe feedback from the environment, and plan for future actions. However, the complexity of these agent-based approaches, together with the limited abilities of current LLMs, raises the following question: Do we really have to employ complex autonomous software agents? To attempt to answer this question, we build Agentless -- an agentless approach to automatically solve software development problems. Compared to the verbose and complex setup of agent-based approaches, Agentless employs a simplistic two-phase process of localization followed by repair, without letting the LLM decide future actions or operate with complex tools. Our results on the popular SWE-bench Lite benchmark show that surprisingly the simplistic Agentless is able to achieve both the highest performance (27.33%) and lowest cost (\$0.34) compared with all existing open-source software agents! Furthermore, we manually classified the problems in SWE-bench Lite and found problems with exact ground truth patch or insufficient/misleading issue descriptions. As such, we construct SWE-bench Lite-S by excluding such problematic issues to perform more rigorous evaluation and comparison. Our work highlights the current overlooked potential of a simple, interpretable technique in autonomous software development. We hope Agentless will help reset the baseline, starting point, and horizon for autonomous software agents, and inspire future work along this crucial direction.

Recent advances in large language models (LLMs) and multi-agent systems have demonstrated remarkable capabilities in complex problem-solving tasks such as deep research, vibe coding, and mathematical reasoning. However, most existing multi-agent systems are built upon manual prompt/workflow engineering with sophisticated agent frameworks, making them computationally inefficient, less capable, and can not benefit from data-centric learning. In this work, we introduce Chain-of-Agents (CoA), a novel paradigm of LLM reasoning that enables native end-to-end complex problem-solving in the same way as a multi-agent system (i.e., multi-turn problem solving with multiple tools and multiple agents) within one model. In chain-of-agents problem-solving, the model dynamically activates different tool agents and role-playing agents to simulate multi-agent collaboration in an end-to-end fashion. To elicit end-to-end chain-of-agents problem-solving abilities in LLMs, we introduce a multi-agent distillation framework to distill state-of-the-art multi-agent systems into chain-of-agents trajectories for agentic supervised fine-tuning. We then use agentic reinforcement learning on verifiable agentic tasks to further improve the models' capabilities on chain-of-agents problem solving. We call the resulting models Agent Foundation Models (AFMs). Our empirical studies demonstrate that AFM establishes new state-of-the-art performance across diverse benchmarks in both web agent and code agent settings. We make the entire research, including the model weights, code for training and evaluation, and the training data, fully open-sourced, which offers a solid starting point for future research on agent models and agentic RL.

Active inference is a first principles approach for understanding the brain in particular, and sentient agents in general, with the single imperative of minimizing free energy. As such, it provides a computational account for modelling artificial intelligent agents, by defining the agent's generative model and inferring the model parameters, actions and hidden state beliefs. However, the exact specification of the generative model and the hidden state space structure is left to the experimenter, whose design choices influence the resulting behaviour of the agent. Recently, deep learning methods have been proposed to learn a hidden state space structure purely from data, alleviating the experimenter from this tedious design task, but resulting in an entangled, non-interpreteable state space. In this paper, we hypothesize that such a learnt, entangled state space does not necessarily yield the best model in terms of free energy, and that enforcing different factors in the state space can yield a lower model complexity. In particular, we consider the problem of 3D object representation, and focus on different instances of the ShapeNet dataset. We propose a model that factorizes object shape, pose and category, while still learning a representation for each factor using a deep neural network. We show that models, with best disentanglement properties, perform best when adopted by an active agent in reaching preferred observations.

This paper presents NT-Java-1.1B, an open-source specialized code language model built on StarCoderBase-1.1B, designed for coding tasks in Java programming. NT-Java-1.1B achieves state-of-the-art performance, surpassing its base model and majority of other models of similar size on MultiPL-E Java code benchmark. While there have been studies on extending large, generic pre-trained models to improve proficiency in specific programming languages like Python, similar investigations on small code models for other programming languages are lacking. Large code models require specialized hardware like GPUs for inference, highlighting the need for research into building small code models that can be deployed on developer desktops. This paper addresses this research gap by focusing on the development of a small Java code model, NT-Java-1.1B, and its quantized versions, which performs comparably to open models around 1.1B on MultiPL-E Java code benchmarks, making them ideal for desktop deployment. This paper establishes the foundation for specialized models across languages and sizes for a family of NT Models.

The rapidly evolving fields of Machine Learning (ML) and Artificial Intelligence have witnessed the emergence of platforms like Hugging Face (HF) as central hubs for model development and sharing. This experience report synthesizes insights from two comprehensive studies conducted on HF, focusing on carbon emissions and the evolutionary and maintenance aspects of ML models. Our objective is to provide a practical guide for future researchers embarking on mining software repository studies within the HF ecosystem to enhance the quality of these studies. We delve into the intricacies of the replication package used in our studies, highlighting the pivotal tools and methodologies that facilitated our analysis. Furthermore, we propose a nuanced stratified sampling strategy tailored for the diverse HF Hub dataset, ensuring a representative and comprehensive analytical approach. The report also introduces preliminary guidelines, transitioning from repository mining to cohort studies, to establish causality in repository mining studies, particularly within the ML model of HF context. This transition is inspired by existing frameworks and is adapted to suit the unique characteristics of the HF model ecosystem. Our report serves as a guiding framework for researchers, contributing to the responsible and sustainable advancement of ML, and fostering a deeper understanding of the broader implications of ML models.

State of the art reinforcement learning has enabled training agents on tasks of ever increasing complexity. However, the current paradigm tends to favor training agents from scratch on every new task or on collections of tasks with a view towards generalizing to novel task configurations. The former suffers from poor data efficiency while the latter is difficult when test tasks are out-of-distribution. Agents that can effectively transfer their knowledge about the world pose a potential solution to these issues. In this paper, we investigate transfer learning in the context of model-based agents. Specifically, we aim to understand when exactly environment models have an advantage and why. We find that a model-based approach outperforms controlled model-free baselines for transfer learning. Through ablations, we show that both the policy and dynamics model learnt through exploration matter for successful transfer. We demonstrate our results across three domains which vary in their requirements for transfer: in-distribution procedural (Crafter), in-distribution identical (RoboDesk), and out-of-distribution (Meta-World). Our results show that intrinsic exploration combined with environment models present a viable direction towards agents that are self-supervised and able to generalize to novel reward functions.

Self-supervision may boost model performance in downstream tasks. However, there is no principled way of selecting the self-supervised objectives that yield the most adaptable models. Here, we study this problem on daily time-series data generated from wearable sensors used to detect onset of influenza-like illness (ILI). We first show that using self-supervised learning to predict next-day time-series values allows us to learn rich representations which can be adapted to perform accurate ILI prediction. Second, we perform an empirical analysis of three different self-supervised objectives to assess their adaptability to ILI prediction. Our results show that predicting the next day's resting heart rate or time-in-bed during sleep provides better representations for ILI prediction. These findings add to previous work demonstrating the practical application of self-supervised learning from activity data to improve health predictions.

This paper introduces the MCT Self-Refine (MCTSr) algorithm, an innovative integration of Large Language Models (LLMs) with Monte Carlo Tree Search (MCTS), designed to enhance performance in complex mathematical reasoning tasks. Addressing the challenges of accuracy and reliability in LLMs, particularly in strategic and mathematical reasoning, MCTSr leverages systematic exploration and heuristic self-refine mechanisms to improve decision-making frameworks within LLMs. The algorithm constructs a Monte Carlo search tree through iterative processes of Selection, self-refine, self-evaluation, and Backpropagation, utilizing an improved Upper Confidence Bound (UCB) formula to optimize the exploration-exploitation balance. Extensive experiments demonstrate MCTSr's efficacy in solving Olympiad-level mathematical problems, significantly improving success rates across multiple datasets, including GSM8K, GSM Hard, MATH, and Olympiad-level benchmarks, including Math Odyssey, AIME, and OlympiadBench. The study advances the application of LLMs in complex reasoning tasks and sets a foundation for future AI integration, enhancing decision-making accuracy and reliability in LLM-driven applications.

Structured state space sequence (S4) models have recently achieved state-of-the-art performance on long-range sequence modeling tasks. These models also have fast inference speeds and parallelisable training, making them potentially useful in many reinforcement learning settings. We propose a modification to a variant of S4 that enables us to initialise and reset the hidden state in parallel, allowing us to tackle reinforcement learning tasks. We show that our modified architecture runs asymptotically faster than Transformers in sequence length and performs better than RNN's on a simple memory-based task. We evaluate our modified architecture on a set of partially-observable environments and find that, in practice, our model outperforms RNN's while also running over five times faster. Then, by leveraging the model's ability to handle long-range sequences, we achieve strong performance on a challenging meta-learning task in which the agent is given a randomly-sampled continuous control environment, combined with a randomly-sampled linear projection of the environment's observations and actions. Furthermore, we show the resulting model can adapt to out-of-distribution held-out tasks. Overall, the results presented in this paper show that structured state space models are fast and performant for in-context reinforcement learning tasks. We provide code at https://github.com/luchris429/popjaxrl.

We present a novel application of evolutionary algorithms to automate the creation of powerful foundation models. While model merging has emerged as a promising approach for LLM development due to its cost-effectiveness, it currently relies on human intuition and domain knowledge, limiting its potential. Here, we propose an evolutionary approach that overcomes this limitation by automatically discovering effective combinations of diverse open-source models, harnessing their collective intelligence without requiring extensive additional training data or compute. Our approach operates in both parameter space and data flow space, allowing for optimization beyond just the weights of the individual models. This approach even facilitates cross-domain merging, generating models like a Japanese LLM with Math reasoning capabilities. Surprisingly, our Japanese Math LLM achieved state-of-the-art performance on a variety of established Japanese LLM benchmarks, even surpassing models with significantly more parameters, despite not being explicitly trained for such tasks. Furthermore, a culturally-aware Japanese VLM generated through our approach demonstrates its effectiveness in describing Japanese culture-specific content, outperforming previous Japanese VLMs. This work not only contributes new state-of-the-art models back to the open-source community, but also introduces a new paradigm for automated model composition, paving the way for exploring alternative, efficient approaches to foundation model development.

We report a flexible language-model based deep learning strategy, applied here to solve complex forward and inverse problems in protein modeling, based on an attention neural network that integrates transformer and graph convolutional architectures in a causal multi-headed graph mechanism, to realize a generative pretrained model. The model is applied to predict secondary structure content (per-residue level and overall content), protein solubility, and sequencing tasks. Further trained on inverse tasks, the model is rendered capable of designing proteins with these properties as target features. The model is formulated as a general framework, completely prompt-based, and can be adapted for a variety of downstream tasks. We find that adding additional tasks yields emergent synergies that the model exploits in improving overall performance, beyond what would be possible by training a model on each dataset alone. Case studies are presented to validate the method, yielding protein designs specifically focused on structural proteins, but also exploring the applicability in the design of soluble, antimicrobial biomaterials. While our model is trained to ultimately perform 8 distinct tasks, with available datasets it can be extended to solve additional problems. In a broader sense, this work illustrates a form of multiscale modeling that relates a set of ultimate building blocks (here, byte-level utf8 characters) to complex output. This materiomic scheme captures complex emergent relationships between universal building block and resulting properties via a synergizing learning capacity to express a set of potentialities embedded in the knowledge used in training, via the interplay of universality and diversity.

We investigate the construction of latent spaces through self-supervised learning to support semantically meaningful operations. Analogous to operational amplifiers, these "operational latent spaces" (OpLaS) not only demonstrate semantic structure such as clustering but also support common transformational operations with inherent semantic meaning. Some operational latent spaces are found to have arisen "unintentionally" in the progress toward some (other) self-supervised learning objective, in which unintended but still useful properties are discovered among the relationships of points in the space. Other spaces may be constructed "intentionally" by developers stipulating certain kinds of clustering or transformations intended to produce the desired structure. We focus on the intentional creation of operational latent spaces via self-supervised learning, including the introduction of rotation operators via a novel "FiLMR" layer, which can be used to enable ring-like symmetries found in some musical constructions.

Self-supervised learning holds promise to revolutionize molecule property prediction - a central task to drug discovery and many more industries - by enabling data efficient learning from scarce experimental data. Despite significant progress, non-pretrained methods can be still competitive in certain settings. We reason that architecture might be a key bottleneck. In particular, enriching the backbone architecture with domain-specific inductive biases has been key for the success of self-supervised learning in other domains. In this spirit, we methodologically explore the design space of the self-attention mechanism tailored to molecular data. We identify a novel variant of self-attention adapted to processing molecules, inspired by the relative self-attention layer, which involves fusing embedded graph and distance relationships between atoms. Our main contribution is Relative Molecule Attention Transformer (R-MAT): a novel Transformer-based model based on the developed self-attention layer that achieves state-of-the-art or very competitive results across a~wide range of molecule property prediction tasks.

We introduce Masked Trajectory Models (MTM) as a generic abstraction for sequential decision making. MTM takes a trajectory, such as a state-action sequence, and aims to reconstruct the trajectory conditioned on random subsets of the same trajectory. By training with a highly randomized masking pattern, MTM learns versatile networks that can take on different roles or capabilities, by simply choosing appropriate masks at inference time. For example, the same MTM network can be used as a forward dynamics model, inverse dynamics model, or even an offline RL agent. Through extensive experiments in several continuous control tasks, we show that the same MTM network -- i.e. same weights -- can match or outperform specialized networks trained for the aforementioned capabilities. Additionally, we find that state representations learned by MTM can significantly accelerate the learning speed of traditional RL algorithms. Finally, in offline RL benchmarks, we find that MTM is competitive with specialized offline RL algorithms, despite MTM being a generic self-supervised learning method without any explicit RL components. Code is available at https://github.com/facebookresearch/mtm

We study in detail a one-dimensional lattice model of a continuum, conserved field (mass) that is transferred deterministically between neighbouring random sites. The model falls in a wider class of lattice models capturing the joint effect of random advection and diffusion and encompassing as specific cases, some models studied in the literature, like the Kang-Redner, Kipnis-Marchioro-Presutti, Takayasu-Taguchi, etc. The motivation for our setup comes from a straightforward interpretation as advection of particles in one-dimensional turbulence, but it is also related to a problem of synchronization of dynamical systems driven by common noise. For finite lattices, we study both the coalescence of an initially spread field (interpreted as roughening), and the statistical steady-state properties. We distinguish two main size-dependent regimes, depending on the strength of the diffusion term and on the lattice size. Using numerical simulations and mean-field approach, we study the statistics of the field. For weak diffusion, we unveil a characteristic hierarchical structure of the field. We also connect the model and the iterated function systems concept.

In this work, we investigate the implicit regularization induced by teacher-student learning dynamics in self-distillation. To isolate its effect, we describe a simple experiment where we consider teachers at random initialization instead of trained teachers. Surprisingly, when distilling a student into such a random teacher, we observe that the resulting model and its representations already possess very interesting characteristics; (1) we observe a strong improvement of the distilled student over its teacher in terms of probing accuracy. (2) The learned representations are data-dependent and transferable between different tasks but deteriorate strongly if trained on random inputs. (3) The student checkpoint contains sparse subnetworks, so-called lottery tickets, and lies on the border of linear basins in the supervised loss landscape. These observations have interesting consequences for several important areas in machine learning: (1) Self-distillation can work solely based on the implicit regularization present in the gradient dynamics without relying on any dark knowledge, (2) self-supervised learning can learn features even in the absence of data augmentation and (3) training dynamics during the early phase of supervised training do not necessarily require label information. Finally, we shed light on an intriguing local property of the loss landscape: the process of feature learning is strongly amplified if the student is initialized closely to the teacher. These results raise interesting questions about the nature of the landscape that have remained unexplored so far. Code is available at https://github.com/safelix/dinopl.

Tool use has turned large language models (LLMs) into powerful agents that can perform complex multi-step tasks by dynamically utilising external software components. However, these tools must be implemented in advance by human developers, hindering the applicability of LLM agents in domains which demand large numbers of highly specialised tools, like in life sciences and medicine. Motivated by the growing trend of scientific studies accompanied by public code repositories, we propose ToolMaker, a novel agentic framework that autonomously transforms papers with code into LLM-compatible tools. Given a short task description and a repository URL, ToolMaker autonomously installs required dependencies and generates code to perform the task, using a closed-loop self-correction mechanism to iteratively diagnose and rectify errors. To evaluate our approach, we introduce a benchmark comprising 15 diverse and complex computational tasks spanning both medical and non-medical domains with over 100 unit tests to objectively assess tool correctness and robustness. ToolMaker correctly implements 80% of the tasks, substantially outperforming current state-of-the-art software engineering agents. ToolMaker therefore is a step towards fully autonomous agent-based scientific workflows.

We resolve an open problem of Hanneke on the subject of universally consistent online learning with non-i.i.d. processes and unbounded losses. The notion of an optimistically universal learning rule was defined by Hanneke in an effort to study learning theory under minimal assumptions. A given learning rule is said to be optimistically universal if it achieves a low long-run average loss whenever the data generating process makes this goal achievable by some learning rule. Hanneke posed as an open problem whether, for every unbounded loss, the family of processes admitting universal learning are precisely those having a finite number of distinct values almost surely. In this paper, we completely resolve this problem, showing that this is indeed the case. As a consequence, this also offers a dramatically simpler formulation of an optimistically universal learning rule for any unbounded loss: namely, the simple memorization rule already suffices. Our proof relies on constructing random measurable partitions of the instance space and could be of independent interest for solving other open questions. We extend the results to the non-realizable setting thereby providing an optimistically universal Bayes consistent learning rule.

Test-time scaling seeks to improve the reasoning performance of large language models (LLMs) by adding computational resources. A prevalent approach within the field is sampling-based test-time scaling methods, which enhance reasoning by generating multiple reasoning paths for a given input during inference. However, despite its practical success, the theoretical foundations remain underexplored. In this paper, we provide the first theoretical framework for analyzing sampling-based test-time scaling methods, grounded in the perspective of confidence estimation. Based on the framework, we analyze two dominant paradigms: self-consistency and perplexity, and reveal key limitations: self-consistency suffers from high estimation error while perplexity exhibits substantial modeling error and possible degradation of the estimation error convergence. To address these limitations, we introduce RPC, a hybrid method that leverages our theoretical insights through two key components: Perplexity Consistency and Reasoning Pruning. Perplexity Consistency combines the strengths of self-consistency and perplexity, boosting the convergence rate of estimation error from linear to exponential while preserving model error. Reasoning Pruning prevents degradation by eliminating low-probability reasoning paths. Both theoretical analysis and empirical results across seven benchmark datasets demonstrate that RPC has a strong potential for reducing reasoning error. Notably, RPC achieves reasoning performance comparable to self-consistency while not only enhancing confidence reliability but also reducing sampling costs by 50%. The code and resources are available at https://wnjxyk.github.io/RPC.

Many complex tasks can be decomposed into simpler, independent parts. Discovering such underlying compositional structure has the potential to enable compositional generalization. Despite progress, our most powerful systems struggle to compose flexibly. It therefore seems natural to make models more modular to help capture the compositional nature of many tasks. However, it is unclear under which circumstances modular systems can discover hidden compositional structure. To shed light on this question, we study a teacher-student setting with a modular teacher where we have full control over the composition of ground truth modules. This allows us to relate the problem of compositional generalization to that of identification of the underlying modules. In particular we study modularity in hypernetworks representing a general class of multiplicative interactions. We show theoretically that identification up to linear transformation purely from demonstrations is possible without having to learn an exponential number of module combinations. We further demonstrate empirically that under the theoretically identified conditions, meta-learning from finite data can discover modular policies that generalize compositionally in a number of complex environments.

A fundamental question in modern machine learning is why large, over-parameterized models, such as deep neural networks and transformers, tend to generalize well, even when their number of parameters far exceeds the number of training samples. We investigate this phenomenon through the lens of information theory, grounded in universal learning theory. Specifically, we study a Bayesian mixture learner with log-loss and (almost) uniform prior over an expansive hypothesis class. Our key result shows that the learner's regret is not determined by the overall size of the hypothesis class, but rather by the cumulative probability of all models that are close, in Kullback-Leibler divergence distance, to the true data-generating process. We refer to this cumulative probability as the weight of the hypothesis. This leads to a natural notion of model simplicity: simple models are those with large weight and thus require fewer samples to generalize, while complex models have small weight and need more data. This perspective provides a rigorous and intuitive explanation for why over-parameterized models often avoid overfitting: the presence of simple hypotheses allows the posterior to concentrate on them when supported by the data. We further bridge theory and practice by recalling that stochastic gradient descent with Langevin dynamics samples from the correct posterior distribution, enabling our theoretical learner to be approximated using standard machine learning methods combined with ensemble learning. Our analysis yields non-uniform regret bounds and aligns with key practical concepts such as flat minima and model distillation. The results apply broadly across online, batch, and supervised learning settings, offering a unified and principled understanding of the generalization behavior of modern AI systems.

Self-evaluation using large language models (LLMs) has proven valuable not only in benchmarking but also methods like reward modeling, constitutional AI, and self-refinement. But new biases are introduced due to the same LLM acting as both the evaluator and the evaluatee. One such bias is self-preference, where an LLM evaluator scores its own outputs higher than others' while human annotators consider them of equal quality. But do LLMs actually recognize their own outputs when they give those texts higher scores, or is it just a coincidence? In this paper, we investigate if self-recognition capability contributes to self-preference. We discover that, out of the box, LLMs such as GPT-4 and Llama 2 have non-trivial accuracy at distinguishing themselves from other LLMs and humans. By fine-tuning LLMs, we discover a linear correlation between self-recognition capability and the strength of self-preference bias; using controlled experiments, we show that the causal explanation resists straightforward confounders. We discuss how self-recognition can interfere with unbiased evaluations and AI safety more generally.

This study evaluates and extends the findings made by Piatti et al., who introduced GovSim, a simulation framework designed to assess the cooperative decision-making capabilities of large language models (LLMs) in resource-sharing scenarios. By replicating key experiments, we validate claims regarding the performance of large models, such as GPT-4-turbo, compared to smaller models. The impact of the universalization principle is also examined, with results showing that large models can achieve sustainable cooperation, with or without the principle, while smaller models fail without it. In addition, we provide multiple extensions to explore the applicability of the framework to new settings. We evaluate additional models, such as DeepSeek-V3 and GPT-4o-mini, to test whether cooperative behavior generalizes across different architectures and model sizes. Furthermore, we introduce new settings: we create a heterogeneous multi-agent environment, study a scenario using Japanese instructions, and explore an "inverse environment" where agents must cooperate to mitigate harmful resource distributions. Our results confirm that the benchmark can be applied to new models, scenarios, and languages, offering valuable insights into the adaptability of LLMs in complex cooperative tasks. Moreover, the experiment involving heterogeneous multi-agent systems demonstrates that high-performing models can influence lower-performing ones to adopt similar behaviors. This finding has significant implications for other agent-based applications, potentially enabling more efficient use of computational resources and contributing to the development of more effective cooperative AI systems.

We study the ability of foundation models to learn representations for classification that are transferable to new, unseen classes. Recent results in the literature show that representations learned by a single classifier over many classes are competitive on few-shot learning problems with representations learned by special-purpose algorithms designed for such problems. In this paper we provide an explanation for this behavior based on the recently observed phenomenon that the features learned by overparameterized classification networks show an interesting clustering property, called neural collapse. We demonstrate both theoretically and empirically that neural collapse generalizes to new samples from the training classes, and -- more importantly -- to new classes as well, allowing foundation models to provide feature maps that work well in transfer learning and, specifically, in the few-shot setting.

Transformer based language models (LMs) demonstrate increasing performance with scale across a wide variety of tasks. Scale alone however cannot enable models to solve tasks that require access to ephemeral, changing, or private data that was unavailable at training time. Many useful tasks may also benefit from LMs being able to access APIs that read or modify state. In this work, we present Tool Augmented Language Models (TALM), combining a text-only approach to augment language models with non-differentiable tools, and an iterative "self-play" technique to bootstrap performance starting from few tool demonstrations. TALM exhibits strong performance on both a knowledge-heavy QA task and a reasoning oriented math task with simple tools. At a given model scale, TALM significantly outperforms non-augmented LMs. We further demonstrate that TALM successfully performs out-of-distribution inferences on both QA and math tasks, where non-augmented LMs fail. Our results suggest that Tool Augmented Language Models are a promising direction to enrich LMs' capabilities, with less dependence on scale.

This is a lecture note for the course DS-GA 3001 <Natural Language Understanding with Distributed Representation> at the Center for Data Science , New York University in Fall, 2015. As the name of the course suggests, this lecture note introduces readers to a neural network based approach to natural language understanding/processing. In order to make it as self-contained as possible, I spend much time on describing basics of machine learning and neural networks, only after which how they are used for natural languages is introduced. On the language front, I almost solely focus on language modelling and machine translation, two of which I personally find most fascinating and most fundamental to natural language understanding.

Long-form chain-of-thought reasoning has become a cornerstone of advanced reasoning in large language models. While recent verification-refinement frameworks have enabled proprietary models to solve Olympiad-level problems, their effectiveness hinges on strong, reliable verification and correction capabilities, which remain fragile in open-weight, smaller-scale models. This work demonstrates that even with weak verification and refinement capabilities on hard tasks, the reasoning limits of such models can be substantially extended through a probabilistic paradigm we call Deep Self-Evolving Reasoning (DSER). We conceptualize iterative reasoning as a Markov chain, where each step represents a stochastic transition in the solution space. The key insight is that convergence to a correct solution is guaranteed as long as the probability of improvement marginally exceeds that of degradation. By running multiple long-horizon, self-evolving processes in parallel, DSER amplifies these small positive tendencies, enabling the model to asymptotically approach correct answers. Empirically, we apply DSER to the DeepSeek-R1-0528-Qwen3-8B model. On the challenging AIME 2024-2025 benchmark, DSER solves 5 out of 9 previously unsolvable problems and boosts overall performance, enabling this compact model to surpass the single-turn accuracy of its 600B-parameter teacher through majority voting. Beyond its immediate utility for test-time scaling, the DSER framework serves to diagnose the fundamental limitations of current open-weight reasoners. By clearly delineating their shortcomings in self-verification, refinement, and stability, our findings establish a clear research agenda for developing next-generation models with powerful, intrinsic self-evolving capabilities.

Self-supervised learning (SSL) learns to capture discriminative visual features useful for knowledge transfers. To better accommodate the object-centric nature of current downstream tasks such as object recognition and detection, various methods have been proposed to suppress contextual biases or disentangle objects from contexts. Nevertheless, these methods may prove inadequate in situations where object identity needs to be reasoned from associated context, such as recognizing or inferring tiny or obscured objects. As an initial effort in the SSL literature, we investigate whether and how contextual associations can be enhanced for visual reasoning within SSL regimes, by (a) proposing a new Self-supervised method with external memories for Context Reasoning (SeCo), and (b) introducing two new downstream tasks, lift-the-flap and object priming, addressing the problems of "what" and "where" in context reasoning. In both tasks, SeCo outperformed all state-of-the-art (SOTA) SSL methods by a significant margin. Our network analysis revealed that the proposed external memory in SeCo learns to store prior contextual knowledge, facilitating target identity inference in the lift-the-flap task. Moreover, we conducted psychophysics experiments and introduced a Human benchmark in Object Priming dataset (HOP). Our results demonstrate that SeCo exhibits human-like behaviors.

World Model, the supposed algorithmic surrogate of the real-world environment which biological agents experience with and act upon, has been an emerging topic in recent years because of the rising needs to develop virtual agents with artificial (general) intelligence. There has been much debate on what a world model really is, how to build it, how to use it, and how to evaluate it. In this essay, starting from the imagination in the famed Sci-Fi classic Dune, and drawing inspiration from the concept of "hypothetical thinking" in psychology literature, we offer critiques of several schools of thoughts on world modeling, and argue the primary goal of a world model to be simulating all actionable possibilities of the real world for purposeful reasoning and acting. Building on the critiques, we propose a new architecture for a general-purpose world model, based on hierarchical, multi-level, and mixed continuous/discrete representations, and a generative and self-supervision learning framework, with an outlook of a Physical, Agentic, and Nested (PAN) AGI system enabled by such a model.

Ensembling outputs from diverse sources is a straightforward yet effective approach to boost performance. Mixture-of-Agents (MoA) is one such popular ensemble method that aggregates outputs from multiple different Large Language Models (LLMs). This paper raises the question in the context of language models: is mixing different LLMs truly beneficial? We propose Self-MoA -- an ensemble method that aggregates outputs from only the single top-performing LLM. Our extensive experiments reveal that, surprisingly, Self-MoA outperforms standard MoA that mixes different LLMs in a large number of scenarios: Self-MoA achieves 6.6% improvement over MoA on the AlpacaEval 2.0 benchmark, and an average of 3.8% improvement across various benchmarks, including MMLU, CRUX, and MATH. Applying Self-MoA to one of the top-ranking models in AlpacaEval 2.0 directly achieves the new state-of-the-art performance on the leaderboard. To understand the effectiveness of Self-MoA, we systematically investigate the trade-off between diversity and quality of outputs under various MoA settings. We confirm that the MoA performance is rather sensitive to the quality, and mixing different LLMs often lowers the average quality of the models. To complement the study, we identify the scenarios where mixing different LLMs could be helpful. This paper further introduces a sequential version of Self-MoA, that is capable of aggregating a large number of LLM outputs on-the-fly over multiple rounds, and is as effective as aggregating all outputs at once.

Recent work in scientific machine learning (SciML) has focused on incorporating partial differential equation (PDE) information into the learning process. Much of this work has focused on relatively ``easy'' PDE operators (e.g., elliptic and parabolic), with less emphasis on relatively ``hard'' PDE operators (e.g., hyperbolic). Within numerical PDEs, the latter problem class requires control of a type of volume element or conservation constraint, which is known to be challenging. Delivering on the promise of SciML requires seamlessly incorporating both types of problems into the learning process. To address this issue, we propose ProbConserv, a framework for incorporating conservation constraints into a generic SciML architecture. To do so, ProbConserv combines the integral form of a conservation law with a Bayesian update. We provide a detailed analysis of ProbConserv on learning with the Generalized Porous Medium Equation (GPME), a widely-applicable parameterized family of PDEs that illustrates the qualitative properties of both easier and harder PDEs. ProbConserv is effective for easy GPME variants, performing well with state-of-the-art competitors; and for harder GPME variants it outperforms other approaches that do not guarantee volume conservation. ProbConserv seamlessly enforces physical conservation constraints, maintains probabilistic uncertainty quantification (UQ), and deals well with shocks and heteroscedasticities. In each case, it achieves superior predictive performance on downstream tasks.

While the recommendation system (RS) has advanced significantly through deep learning, current RS approaches usually train and fine-tune models on task-specific datasets, limiting their generalizability to new recommendation tasks and their ability to leverage external knowledge due to model scale and data size constraints. Thus, we designed an LLM-powered autonomous recommender agent, RecMind, which is capable of leveraging external knowledge, utilizing tools with careful planning to provide zero-shot personalized recommendations. We propose a Self-Inspiring algorithm to improve the planning ability. At each intermediate step, the LLM self-inspires to consider all previously explored states to plan for the next step. This mechanism greatly improves the model's ability to comprehend and utilize historical information in planning for recommendation. We evaluate RecMind's performance in various recommendation scenarios. Our experiment shows that RecMind outperforms existing zero/few-shot LLM-based recommendation baseline methods in various tasks and achieves comparable performance to a fully trained recommendation model P5.

Foundation models have emerged as critical components in a variety of artificial intelligence applications, and showcase significant success in natural language processing and several other domains. Meanwhile, the field of graph machine learning is witnessing a paradigm transition from shallow methods to more sophisticated deep learning approaches. The capabilities of foundation models to generalize and adapt motivate graph machine learning researchers to discuss the potential of developing a new graph learning paradigm. This paradigm envisions models that are pre-trained on extensive graph data and can be adapted for various graph tasks. Despite this burgeoning interest, there is a noticeable lack of clear definitions and systematic analyses pertaining to this new domain. To this end, this article introduces the concept of Graph Foundation Models (GFMs), and offers an exhaustive explanation of their key characteristics and underlying technologies. We proceed to classify the existing work related to GFMs into three distinct categories, based on their dependence on graph neural networks and large language models. In addition to providing a thorough review of the current state of GFMs, this article also outlooks potential avenues for future research in this rapidly evolving domain.

Large reasoning models (LRMs) have recently demonstrated impressive capabilities in complex reasoning tasks by leveraging increased test-time computation and exhibiting behaviors reminiscent of human-like self-reflection. While LRMs show a clear capacity for valuable self-reflection, how this ability interacts with other model behaviors remains underexplored. We investigate this connection by analyzing verbalized confidence, how models articulate their certainty, as a lens into the nature of self-reflection in LRMs. We find that supervised fine-tuning on reasoning traces (i.e., distillation) and reinforcement learning can improve verbalized calibration in reasoning-intensive settings in a progressive, laddered fashion. However, our results also indicate that reasoning models may possess a diminished awareness of their own knowledge boundaries, as evidenced by significantly lower "I don't know" response rates on factuality benchmarks. Moreover, we examine the relationship between verbalized confidence and reasoning chains, finding that models tend to express higher confidence when providing shorter or less elaborate reasoning. Our findings highlight how reasoning-oriented training can enhance performance in reasoning-centric tasks while potentially incurring a "reasoning tax," a cost reflected in the model's reduced ability to accurately recognize the limits of its own knowledge in small-scale models. More broadly, our work showcases how this erosion of knowledge boundaries can compromise model faithfulness, as models grow more confident without a commensurate understanding of when they should abstain.

Today's AI systems have human-designed, fixed architectures and cannot autonomously and continuously improve themselves. The advance of AI could itself be automated. If done safely, that would accelerate AI development and allow us to reap its benefits much sooner. Meta-learning can automate the discovery of novel algorithms, but is limited by first-order improvements and the human design of a suitable search space. The G\"odel machine proposed a theoretical alternative: a self-improving AI that repeatedly modifies itself in a provably beneficial manner. Unfortunately, proving that most changes are net beneficial is impossible in practice. We introduce the Darwin G\"odel Machine (DGM), a self-improving system that iteratively modifies its own code (thereby also improving its ability to modify its own codebase) and empirically validates each change using coding benchmarks. Inspired by Darwinian evolution and open-endedness research, the DGM maintains an archive of generated coding agents. It grows the archive by sampling an agent from it and using a foundation model to create a new, interesting, version of the sampled agent. This open-ended exploration forms a growing tree of diverse, high-quality agents and allows the parallel exploration of many different paths through the search space. Empirically, the DGM automatically improves its coding capabilities (e.g., better code editing tools, long-context window management, peer-review mechanisms), increasing performance on SWE-bench from 20.0% to 50.0%, and on Polyglot from 14.2% to 30.7%. Furthermore, the DGM significantly outperforms baselines without self-improvement or open-ended exploration. All experiments were done with safety precautions (e.g., sandboxing, human oversight). The DGM is a significant step toward self-improving AI, capable of gathering its own stepping stones along paths that unfold into endless innovation.