Daily Papers

Not a day goes by without hearing about the impressive feats of large language models (LLMs), and equally, not a day passes without hearing about their challenges. LLMs are notoriously vulnerable to biases in their dataset, leading to issues such as toxicity. While domain-adaptive training has been employed to mitigate these issues, these techniques often address all model parameters indiscriminately during the repair process, resulting in poor repair quality and reduced model versatility. In this paper, we introduce a novel dynamic slicing-based intent-aware LLM repair strategy, IRepair. This approach selectively targets the most error-prone sections of the model for repair. Specifically, we propose dynamically slicing the model's most sensitive layers that require immediate attention, concentrating repair efforts on those areas. This method enables more effective repairs with potentially less impact on the model's overall performance by altering a smaller portion of the model. We evaluated our technique on three models from the GPT2 and GPT-Neo families, with parameters ranging from 800M to 1.6B, in a toxicity mitigation setup. Our results show that IRepair repairs errors 43.6% more effectively while causing 46% less disruption to general performance compared to the closest baseline, direct preference optimization. Our empirical analysis also reveals that errors are more concentrated in a smaller section of the model, with the top 20% of layers exhibiting 773% more error density than the remaining 80\%. This highlights the need for selective repair. Additionally, we demonstrate that a dynamic selection approach is essential for addressing errors dispersed throughout the model, ensuring a robust and efficient repair.

Despite the widespread applications of machine learning force field (MLFF) on solids and small molecules, there is a notable gap in applying MLFF to complex liquid electrolytes. In this work, we introduce BAMBOO (ByteDance AI Molecular Simulation Booster), a novel framework for molecular dynamics (MD) simulations, with a demonstration of its capabilities in the context of liquid electrolytes for lithium batteries. We design a physics-inspired graph equivariant transformer architecture as the backbone of BAMBOO to learn from quantum mechanical simulations. Additionally, we pioneer an ensemble knowledge distillation approach and apply it on MLFFs to improve the stability of MD simulations. Finally, we propose the density alignment algorithm to align BAMBOO with experimental measurements. BAMBOO demonstrates state-of-the-art accuracy in predicting key electrolyte properties such as density, viscosity, and ionic conductivity across various solvents and salt combinations. Our current model, trained on more than 15 chemical species, achieves the average density error of 0.01 g/cm^3 on various compositions compared with experimental data. Moreover, our model demonstrates transferability to molecules not included in the quantum mechanical dataset. We envision this work as paving the way to a "universal MLFF" capable of simulating properties of common organic liquids.

Despite their impressive predictive performance in various computer vision tasks, deep neural networks (DNNs) tend to make overly confident predictions, which hinders their widespread use in safety-critical applications. While there have been recent attempts to calibrate DNNs, most of these efforts have primarily been focused on classification tasks, thus neglecting DNN-based object detectors. Although several recent works addressed calibration for object detection and proposed differentiable penalties, none of them are consistent estimators of established concepts in calibration. In this work, we tackle the challenge of defining and estimating calibration error specifically for this task. In particular, we adapt the definition of classification calibration error to handle the nuances associated with object detection, and predictions in structured output spaces more generally. Furthermore, we propose a consistent and differentiable estimator of the detection calibration error, utilizing kernel density estimation. Our experiments demonstrate the effectiveness of our estimator against competing train-time and post-hoc calibration methods, while maintaining similar detection performance.

The realization of scalable fault-tolerant quantum computing is expected to hinge on quantum error-correcting codes. In the quest for more efficient quantum fault tolerance, a critical code parameter is the weight of measurements that extract information about errors to enable error correction: as higher measurement weights require higher implementation costs and introduce more errors, it is important in code design to optimize measurement weight. This underlies the surging interest in quantum low-density parity-check (qLDPC) codes, the study of which has primarily focused on the asymptotic (large-code-limit) properties. In this work, we introduce a versatile and computationally efficient approach to stabilizer code weight reduction based on reinforcement learning (RL), which produces new low-weight codes that substantially outperform the state of the art in practically relevant parameter regimes, extending significantly beyond previously accessible small distances. For example, our approach demonstrates savings in physical qubit overhead compared to existing results by 1 to 2 orders of magnitude for weight 6 codes and brings the overhead into a feasible range for near-future experiments. We also investigate the interplay between code parameters using our RL framework, offering new insights into the potential efficiency and power of practically viable coding strategies. Overall, our results demonstrate how RL can effectively advance the crucial yet challenging problem of quantum code discovery and thereby facilitate a faster path to the practical implementation of fault-tolerant quantum technologies.

MDPs with low-rank transitions -- that is, the transition matrix can be factored into the product of two matrices, left and right -- is a highly representative structure that enables tractable learning. The left matrix enables expressive function approximation for value-based learning and has been studied extensively. In this work, we instead investigate sample-efficient learning with density features, i.e., the right matrix, which induce powerful models for state-occupancy distributions. This setting not only sheds light on leveraging unsupervised learning in RL, but also enables plug-in solutions for convex RL. In the offline setting, we propose an algorithm for off-policy estimation of occupancies that can handle non-exploratory data. Using this as a subroutine, we further devise an online algorithm that constructs exploratory data distributions in a level-by-level manner. As a central technical challenge, the additive error of occupancy estimation is incompatible with the multiplicative definition of data coverage. In the absence of strong assumptions like reachability, this incompatibility easily leads to exponential error blow-up, which we overcome via novel technical tools. Our results also readily extend to the representation learning setting, when the density features are unknown and must be learned from an exponentially large candidate set.

Dot-product attention mechanism plays a crucial role in modern deep architectures (e.g., Transformer) for sequence modeling, however, na\"ive exact computation of this model incurs quadratic time and memory complexities in sequence length, hindering the training of long-sequence models. Critical bottlenecks are due to the computation of partition functions in the denominator of softmax function as well as the multiplication of the softmax matrix with the matrix of values. Our key observation is that the former can be reduced to a variant of the kernel density estimation (KDE) problem, and an efficient KDE solver can be further utilized to accelerate the latter via subsampling-based fast matrix products. Our proposed KDEformer can approximate the attention in sub-quadratic time with provable spectral norm bounds, while all prior results merely provide entry-wise error bounds. Empirically, we verify that KDEformer outperforms other attention approximations in terms of accuracy, memory, and runtime on various pre-trained models. On BigGAN image generation, we achieve better generative scores than the exact computation with over 4times speedup. For ImageNet classification with T2T-ViT, KDEformer shows over 18times speedup while the accuracy drop is less than 0.5%.

Offline reinforcement learning (RL) offers a promising direction for learning policies from pre-collected datasets without requiring further interactions with the environment. However, existing methods struggle to handle out-of-distribution (OOD) extrapolation errors, especially in sparse reward or scarce data settings. In this paper, we propose a novel training algorithm called Conservative Density Estimation (CDE), which addresses this challenge by explicitly imposing constraints on the state-action occupancy stationary distribution. CDE overcomes the limitations of existing approaches, such as the stationary distribution correction method, by addressing the support mismatch issue in marginal importance sampling. Our method achieves state-of-the-art performance on the D4RL benchmark. Notably, CDE consistently outperforms baselines in challenging tasks with sparse rewards or insufficient data, demonstrating the advantages of our approach in addressing the extrapolation error problem in offline RL.

In this research. we analyze the potential of Feature Density (HD) as a way to comparatively estimate machine learning (ML) classifier performance prior to training. The goal of the study is to aid in solving the problem of resource-intensive training of ML models which is becoming a serious issue due to continuously increasing dataset sizes and the ever rising popularity of Deep Neural Networks (DNN). The issue of constantly increasing demands for more powerful computational resources is also affecting the environment, as training large-scale ML models are causing alarmingly-growing amounts of CO2, emissions. Our approach 1s to optimize the resource-intensive training of ML models for Natural Language Processing to reduce the number of required experiments iterations. We expand on previous attempts on improving classifier training efficiency with FD while also providing an insight to the effectiveness of various linguistically-backed feature preprocessing methods for dialog classification, specifically cyberbullying detection.

In this paper, we address the limitations of Adaptive Density Control (ADC) in 3D Gaussian Splatting (3DGS), a scene representation method achieving high-quality, photorealistic results for novel view synthesis. ADC has been introduced for automatic 3D point primitive management, controlling densification and pruning, however, with certain limitations in the densification logic. Our main contribution is a more principled, pixel-error driven formulation for density control in 3DGS, leveraging an auxiliary, per-pixel error function as the criterion for densification. We further introduce a mechanism to control the total number of primitives generated per scene and correct a bias in the current opacity handling strategy of ADC during cloning operations. Our approach leads to consistent quality improvements across a variety of benchmark scenes, without sacrificing the method's efficiency.

Most crowd counting methods directly regress blockwise density maps using Mean Squared Error (MSE) losses. This practice has two key limitations: (1) it fails to account for the extreme spatial sparsity of annotations -- over 95% of 8x8 blocks are empty across standard benchmarks, so supervision signals in informative regions are diluted by the predominant zeros; (2) MSE corresponds to a Gaussian error model that poorly matches discrete, non-negative count data. To address these issues, we introduce ZIP, a scalable crowd counting framework that models blockwise counts with a Zero-Inflated Poisson likelihood: a zero-inflation term learns the probability a block is structurally empty (handling excess zeros), while the Poisson component captures expected counts when people are present (respecting discreteness). We provide a generalization analysis showing a tighter risk bound for ZIP than MSE-based losses and DMCount provided that the training resolution is moderately large. To assess the scalability of ZIP, we instantiate it on backbones spanning over 100x in parameters/compute. Experiments on ShanghaiTech A & B, UCF-QNRF, and NWPU-Crowd demonstrate that ZIP consistently surpasses state-of-the-art methods across all model scales.

Neural volume rendering became increasingly popular recently due to its success in synthesizing novel views of a scene from a sparse set of input images. So far, the geometry learned by neural volume rendering techniques was modeled using a generic density function. Furthermore, the geometry itself was extracted using an arbitrary level set of the density function leading to a noisy, often low fidelity reconstruction. The goal of this paper is to improve geometry representation and reconstruction in neural volume rendering. We achieve that by modeling the volume density as a function of the geometry. This is in contrast to previous work modeling the geometry as a function of the volume density. In more detail, we define the volume density function as Laplace's cumulative distribution function (CDF) applied to a signed distance function (SDF) representation. This simple density representation has three benefits: (i) it provides a useful inductive bias to the geometry learned in the neural volume rendering process; (ii) it facilitates a bound on the opacity approximation error, leading to an accurate sampling of the viewing ray. Accurate sampling is important to provide a precise coupling of geometry and radiance; and (iii) it allows efficient unsupervised disentanglement of shape and appearance in volume rendering. Applying this new density representation to challenging scene multiview datasets produced high quality geometry reconstructions, outperforming relevant baselines. Furthermore, switching shape and appearance between scenes is possible due to the disentanglement of the two.

With significant advancements in diffusion models, addressing the potential risks of dataset bias becomes increasingly important. Since generated outputs directly suffer from dataset bias, mitigating latent bias becomes a key factor in improving sample quality and proportion. This paper proposes time-dependent importance reweighting to mitigate the bias for the diffusion models. We demonstrate that the time-dependent density ratio becomes more precise than previous approaches, thereby minimizing error propagation in generative learning. While directly applying it to score-matching is intractable, we discover that using the time-dependent density ratio both for reweighting and score correction can lead to a tractable form of the objective function to regenerate the unbiased data density. Furthermore, we theoretically establish a connection with traditional score-matching, and we demonstrate its convergence to an unbiased distribution. The experimental evidence supports the usefulness of the proposed method, which outperforms baselines including time-independent importance reweighting on CIFAR-10, CIFAR-100, FFHQ, and CelebA with various bias settings. Our code is available at https://github.com/alsdudrla10/TIW-DSM.

We show that deep belief networks with binary hidden units can approximate any multivariate probability density under very mild integrability requirements on the parental density of the visible nodes. The approximation is measured in the L^q-norm for qin[1,infty] (q=infty corresponding to the supremum norm) and in Kullback-Leibler divergence. Furthermore, we establish sharp quantitative bounds on the approximation error in terms of the number of hidden units.

Recent work has shown how denoising and contractive autoencoders implicitly capture the structure of the data-generating density, in the case where the corruption noise is Gaussian, the reconstruction error is the squared error, and the data is continuous-valued. This has led to various proposals for sampling from this implicitly learned density function, using Langevin and Metropolis-Hastings MCMC. However, it remained unclear how to connect the training procedure of regularized auto-encoders to the implicit estimation of the underlying data-generating distribution when the data are discrete, or using other forms of corruption process and reconstruction errors. Another issue is the mathematical justification which is only valid in the limit of small corruption noise. We propose here a different attack on the problem, which deals with all these issues: arbitrary (but noisy enough) corruption, arbitrary reconstruction loss (seen as a log-likelihood), handling both discrete and continuous-valued variables, and removing the bias due to non-infinitesimal corruption noise (or non-infinitesimal contractive penalty).

What do auto-encoders learn about the underlying data generating distribution? Recent work suggests that some auto-encoder variants do a good job of capturing the local manifold structure of data. This paper clarifies some of these previous observations by showing that minimizing a particular form of regularized reconstruction error yields a reconstruction function that locally characterizes the shape of the data generating density. We show that the auto-encoder captures the score (derivative of the log-density with respect to the input). It contradicts previous interpretations of reconstruction error as an energy function. Unlike previous results, the theorems provided here are completely generic and do not depend on the parametrization of the auto-encoder: they show what the auto-encoder would tend to if given enough capacity and examples. These results are for a contractive training criterion we show to be similar to the denoising auto-encoder training criterion with small corruption noise, but with contraction applied on the whole reconstruction function rather than just encoder. Similarly to score matching, one can consider the proposed training criterion as a convenient alternative to maximum likelihood because it does not involve a partition function. Finally, we show how an approximate Metropolis-Hastings MCMC can be setup to recover samples from the estimated distribution, and this is confirmed in sampling experiments.

Machine learning interatomic potentials (MLIPs) have revolutionized molecular and materials modeling, but existing benchmarks suffer from data leakage, limited transferability, and an over-reliance on error-based metrics tied to specific density functional theory (DFT) references. We introduce MLIP Arena, a benchmark platform that evaluates force field performance based on physics awareness, chemical reactivity, stability under extreme conditions, and predictive capabilities for thermodynamic properties and physical phenomena. By moving beyond static DFT references and revealing the important failure modes of current foundation MLIPs in real-world settings, MLIP Arena provides a reproducible framework to guide the next-generation MLIP development toward improved predictive accuracy and runtime efficiency while maintaining physical consistency. The Python package and online leaderboard are available at https://github.com/atomind-ai/mlip-arena.

Perspective distortions and crowd variations make crowd counting a challenging task in computer vision. To tackle it, many previous works have used multi-scale architecture in deep neural networks (DNNs). Multi-scale branches can be either directly merged (e.g. by concatenation) or merged through the guidance of proxies (e.g. attentions) in the DNNs. Despite their prevalence, these combination methods are not sophisticated enough to deal with the per-pixel performance discrepancy over multi-scale density maps. In this work, we redesign the multi-scale neural network by introducing a hierarchical mixture of density experts, which hierarchically merges multi-scale density maps for crowd counting. Within the hierarchical structure, an expert competition and collaboration scheme is presented to encourage contributions from all scales; pixel-wise soft gating nets are introduced to provide pixel-wise soft weights for scale combinations in different hierarchies. The network is optimized using both the crowd density map and the local counting map, where the latter is obtained by local integration on the former. Optimizing both can be problematic because of their potential conflicts. We introduce a new relative local counting loss based on relative count differences among hard-predicted local regions in an image, which proves to be complementary to the conventional absolute error loss on the density map. Experiments show that our method achieves the state-of-the-art performance on five public datasets, i.e. ShanghaiTech, UCF_CC_50, JHU-CROWD++, NWPU-Crowd and Trancos.

The rapid advancement of artificial intelligence in legal natural language processing demands scalable methods for evaluating text extraction from judicial decisions. This study evaluates 16 unsupervised metrics, including novel formulations, to assess the quality of extracting seven semantic blocks from 1,000 anonymized Russian judicial decisions, validated against 7,168 expert reviews on a 1--5 Likert scale. These metrics, spanning document-based, semantic, structural, pseudo-ground truth, and legal-specific categories, operate without pre-annotated ground truth. Bootstrapped correlations, Lin's concordance correlation coefficient (CCC), and mean absolute error (MAE) reveal that Term Frequency Coherence (Pearson r = 0.540, Lin CCC = 0.512, MAE = 0.127) and Coverage Ratio/Block Completeness (Pearson r = 0.513, Lin CCC = 0.443, MAE = 0.139) best align with expert ratings, while Legal Term Density (Pearson r = -0.479, Lin CCC = -0.079, MAE = 0.394) show strong negative correlations. The LLM Evaluation Score (mean = 0.849, Pearson r = 0.382, Lin CCC = 0.325, MAE = 0.197) showed moderate alignment, but its performance, using gpt-4.1-mini via g4f, suggests limited specialization for legal textse. These findings highlight that unsupervised metrics, including LLM-based approaches, enable scalable screening but, with moderate correlations and low CCC values, cannot fully replace human judgment in high-stakes legal contexts. This work advances legal NLP by providing annotation-free evaluation tools, with implications for judicial analytics and ethical AI deployment.

Identifying Out-of-distribution (OOD) data is becoming increasingly critical as the real-world applications of deep learning methods expand. Post-hoc methods modify softmax scores fine-tuned on outlier data or leverage intermediate feature layers to identify distinctive patterns between In-Distribution (ID) and OOD samples. Other methods focus on employing diverse OOD samples to learn discrepancies between ID and OOD. These techniques, however, are typically dependent on the quality of the outlier samples assumed. Density-based methods explicitly model class-conditioned distributions but this requires long training time or retraining the classifier. To tackle these issues, we introduce FlowCon, a new density-based OOD detection technique. Our main innovation lies in efficiently combining the properties of normalizing flow with supervised contrastive learning, ensuring robust representation learning with tractable density estimation. Empirical evaluation shows the enhanced performance of our method across common vision datasets such as CIFAR-10 and CIFAR-100 pretrained on ResNet18 and WideResNet classifiers. We also perform quantitative analysis using likelihood plots and qualitative visualization using UMAP embeddings and demonstrate the robustness of the proposed method under various OOD contexts. Code will be open-sourced post decision.

Deep generative models have been demonstrated as state-of-the-art density estimators. Yet, recent work has found that they often assign a higher likelihood to data from outside the training distribution. This seemingly paradoxical behavior has caused concerns over the quality of the attained density estimates. In the context of hierarchical variational autoencoders, we provide evidence to explain this behavior by out-of-distribution data having in-distribution low-level features. We argue that this is both expected and desirable behavior. With this insight in hand, we develop a fast, scalable and fully unsupervised likelihood-ratio score for OOD detection that requires data to be in-distribution across all feature-levels. We benchmark the method on a vast set of data and model combinations and achieve state-of-the-art results on out-of-distribution detection.

Noise plagues many numerical datasets, where the recorded values in the data may fail to match the true underlying values due to reasons including: erroneous sensors, data entry/processing mistakes, or imperfect human estimates. We consider general regression settings with covariates and a potentially corrupted response whose observed values may contain errors. By accounting for various uncertainties, we introduced veracity scores that distinguish between genuine errors and natural data fluctuations, conditioned on the available covariate information in the dataset. We propose a simple yet efficient filtering procedure for eliminating potential errors, and establish theoretical guarantees for our method. We also contribute a new error detection benchmark involving 5 regression datasets with real-world numerical errors (for which the true values are also known). In this benchmark and additional simulation studies, our method identifies incorrect values with better precision/recall than other approaches.

Post-hoc out-of-distribution (OOD) detection has garnered intensive attention in reliable machine learning. Many efforts have been dedicated to deriving score functions based on logits, distances, or rigorous data distribution assumptions to identify low-scoring OOD samples. Nevertheless, these estimate scores may fail to accurately reflect the true data density or impose impractical constraints. To provide a unified perspective on density-based score design, we propose a novel theoretical framework grounded in Bregman divergence, which extends distribution considerations to encompass an exponential family of distributions. Leveraging the conjugation constraint revealed in our theorem, we introduce a ConjNorm method, reframing density function design as a search for the optimal norm coefficient p against the given dataset. In light of the computational challenges of normalization, we devise an unbiased and analytically tractable estimator of the partition function using the Monte Carlo-based importance sampling technique. Extensive experiments across OOD detection benchmarks empirically demonstrate that our proposed ConjNorm has established a new state-of-the-art in a variety of OOD detection setups, outperforming the current best method by up to 13.25% and 28.19% (FPR95) on CIFAR-100 and ImageNet-1K, respectively.

Rigorous statistical evaluations of large language models (LLMs), including valid error bars and significance testing, are essential for meaningful and reliable performance assessment. Currently, when such statistical measures are reported, they typically rely on the Central Limit Theorem (CLT). In this position paper, we argue that while CLT-based methods for uncertainty quantification are appropriate when benchmarks consist of thousands of examples, they fail to provide adequate uncertainty estimates for LLM evaluations that rely on smaller, highly specialized benchmarks. In these small-data settings, we demonstrate that CLT-based methods perform very poorly, usually dramatically underestimating uncertainty (i.e. producing error bars that are too small). We give recommendations for alternative frequentist and Bayesian methods that are both easy to implement and more appropriate in these increasingly common scenarios. We provide a simple Python library for these Bayesian methods at https://github.com/sambowyer/bayes_evals .

We expect the generalization error to improve with more samples from a similar task, and to deteriorate with more samples from an out-of-distribution (OOD) task. In this work, we show a counter-intuitive phenomenon: the generalization error of a task can be a non-monotonic function of the number of OOD samples. As the number of OOD samples increases, the generalization error on the target task improves before deteriorating beyond a threshold. In other words, there is value in training on small amounts of OOD data. We use Fisher's Linear Discriminant on synthetic datasets and deep networks on computer vision benchmarks such as MNIST, CIFAR-10, CINIC-10, PACS and DomainNet to demonstrate and analyze this phenomenon. In the idealistic setting where we know which samples are OOD, we show that these non-monotonic trends can be exploited using an appropriately weighted objective of the target and OOD empirical risk. While its practical utility is limited, this does suggest that if we can detect OOD samples, then there may be ways to benefit from them. When we do not know which samples are OOD, we show how a number of go-to strategies such as data-augmentation, hyper-parameter optimization, and pre-training are not enough to ensure that the target generalization error does not deteriorate with the number of OOD samples in the dataset.

While previous distribution shift detection approaches can identify if a shift has occurred, these approaches cannot localize which specific features have caused a distribution shift -- a critical step in diagnosing or fixing any underlying issue. For example, in military sensor networks, users will want to detect when one or more of the sensors has been compromised, and critically, they will want to know which specific sensors might be compromised. Thus, we first define a formalization of this problem as multiple conditional distribution hypothesis tests and propose both non-parametric and parametric statistical tests. For both efficiency and flexibility, we then propose to use a test statistic based on the density model score function (i.e. gradient with respect to the input) -- which can easily compute test statistics for all dimensions in a single forward and backward pass. Any density model could be used for computing the necessary statistics including deep density models such as normalizing flows or autoregressive models. We additionally develop methods for identifying when and where a shift occurs in multivariate time-series data and show results for multiple scenarios using realistic attack models on both simulated and real world data.

We introduce a few-shot learning framework for error detection. We show that data augmentation (a form of weak supervision) is key to training high-quality, ML-based error detection models that require minimal human involvement. Our framework consists of two parts: (1) an expressive model to learn rich representations that capture the inherent syntactic and semantic heterogeneity of errors; and (2) a data augmentation model that, given a small seed of clean records, uses dataset-specific transformations to automatically generate additional training data. Our key insight is to learn data augmentation policies from the noisy input dataset in a weakly supervised manner. We show that our framework detects errors with an average precision of ~94% and an average recall of ~93% across a diverse array of datasets that exhibit different types and amounts of errors. We compare our approach to a comprehensive collection of error detection methods, ranging from traditional rule-based methods to ensemble-based and active learning approaches. We show that data augmentation yields an average improvement of 20 F1 points while it requires access to 3x fewer labeled examples compared to other ML approaches.

A fundamental question in adversarial machine learning is whether a robust classifier exists for a given task. A line of research has made some progress towards this goal by studying the concentration of measure, but we argue standard concentration fails to fully characterize the intrinsic robustness of a classification problem since it ignores data labels which are essential to any classification task. Building on a novel definition of label uncertainty, we empirically demonstrate that error regions induced by state-of-the-art models tend to have much higher label uncertainty than randomly-selected subsets. This observation motivates us to adapt a concentration estimation algorithm to account for label uncertainty, resulting in more accurate intrinsic robustness measures for benchmark image classification problems.

The software package Volna-OP2 is a robust and efficient code capable of simulating the complete life cycle of a tsunami whilst harnessing the latest High Performance Computing (HPC) architectures. In this paper, a comprehensive error analysis and scalability study of the GPU version of the code is presented. A novel decomposition of the numerical errors into the dispersion and dissipation components is explored. Most tsunami codes exhibit amplitude smearing and/or phase lagging/leading, so the decomposition shown here is a new approach and novel tool for explaining these occurrences. It is the first time that the errors of a tsunami code have been assessed in this manner. To date, Volna-OP2 has been widely used by the tsunami modelling community. In particular its computational efficiency has allowed various sensitivity analyses and uncertainty quantification studies. Due to the number of simulations required, there is always a trade-off between accuracy and runtime when carrying out these statistical studies. The analysis presented in this paper will guide the user towards an acceptable level of accuracy within a given runtime.

Reliable application of machine learning is of primary importance to the practical deployment of deep learning methods. A fundamental challenge is that models are often unreliable due to overconfidence. In this paper, we estimate a model's reliability by measuring the agreement between its latent space, and the latent space of a foundation model. However, it is challenging to measure the agreement between two different latent spaces due to their incoherence, \eg, arbitrary rotations and different dimensionality. To overcome this incoherence issue, we design a neighborhood agreement measure between latent spaces and find that this agreement is surprisingly well-correlated with the reliability of a model's predictions. Further, we show that fusing neighborhood agreement into a model's predictive confidence in a post-hoc way significantly improves its reliability. Theoretical analysis and extensive experiments on failure detection across various datasets verify the effectiveness of our method on both in-distribution and out-of-distribution settings.

Out-of-distribution (OOD) detection aims to identify OOD inputs from unknown classes, which is important for the reliable deployment of machine learning models in the open world. Various scoring functions are proposed to distinguish it from in-distribution (ID) data. However, existing methods generally focus on excavating the discriminative information from a single input, which implicitly limits its representation dimension. In this work, we introduce a novel perspective, i.e., employing different common corruptions on the input space, to expand that. We reveal an interesting phenomenon termed confidence mutation, where the confidence of OOD data can decrease significantly under the corruptions, while the ID data shows a higher confidence expectation considering the resistance of semantic features. Based on that, we formalize a new scoring method, namely, Confidence aVerage (CoVer), which can capture the dynamic differences by simply averaging the scores obtained from different corrupted inputs and the original ones, making the OOD and ID distributions more separable in detection tasks. Extensive experiments and analyses have been conducted to understand and verify the effectiveness of CoVer. The code is publicly available at: https://github.com/tmlr-group/CoVer.

In astrophysical and cosmological analyses, the increasing quality and volume of astronomical data demand efficient and precise computational tools. This work introduces a novel adaptive algorithm for automatic knots (AutoKnots) allocation in spline interpolation, designed to meet user-defined precision requirements. Unlike traditional methods that rely on manually configured knot distributions with numerous parameters, the proposed technique automatically determines the optimal number and placement of knots based on interpolation error criteria. This simplifies configuration, often requiring only a single parameter. The algorithm progressively improves the interpolation by adaptively sampling the function-to-be-approximated, f(x), in regions where the interpolation error exceeds the desired threshold. All function evaluations contribute directly to the final approximation, ensuring efficiency. While each resampling step involves recomputing the interpolation table, this process is highly optimized and usually computationally negligible compared to the cost of evaluating f(x). We show the algorithm's efficacy through a series of precision tests on different functions. However, the study underscores the necessity for caution when dealing with certain function types, notably those featuring plateaus. To address this challenge, a heuristic enhancement is incorporated, improving accuracy in flat regions. This algorithm has been extensively used and tested over the years. NumCosmo includes a comprehensive set of unit tests that rigorously evaluate the algorithm both directly and indirectly, underscoring its robustness and reliability. As a practical application, we compute the surface mass density Sigma(R) and the average surface mass density Sigma(<R) for Navarro-Frenk-White and Hernquist halo density profiles, which provide analytical benchmarks. (abridged)

We identify label errors in the test sets of 10 of the most commonly-used computer vision, natural language, and audio datasets, and subsequently study the potential for these label errors to affect benchmark results. Errors in test sets are numerous and widespread: we estimate an average of at least 3.3% errors across the 10 datasets, where for example label errors comprise at least 6% of the ImageNet validation set. Putative label errors are identified using confident learning algorithms and then human-validated via crowdsourcing (51% of the algorithmically-flagged candidates are indeed erroneously labeled, on average across the datasets). Traditionally, machine learning practitioners choose which model to deploy based on test accuracy - our findings advise caution here, proposing that judging models over correctly labeled test sets may be more useful, especially for noisy real-world datasets. Surprisingly, we find that lower capacity models may be practically more useful than higher capacity models in real-world datasets with high proportions of erroneously labeled data. For example, on ImageNet with corrected labels: ResNet-18 outperforms ResNet-50 if the prevalence of originally mislabeled test examples increases by just 6%. On CIFAR-10 with corrected labels: VGG-11 outperforms VGG-19 if the prevalence of originally mislabeled test examples increases by just 5%. Test set errors across the 10 datasets can be viewed at https://labelerrors.com and all label errors can be reproduced by https://github.com/cleanlab/label-errors.

Out-of-distribution (OOD) detection is the problem of identifying inputs which are unrelated to the in-distribution task. The OOD detection performance when the in-distribution (ID) is ImageNet-1K is commonly being tested on a small range of test OOD datasets. We find that most of the currently used test OOD datasets, including datasets from the open set recognition (OSR) literature, have severe issues: In some cases more than 50% of the dataset contains objects belonging to one of the ID classes. These erroneous samples heavily distort the evaluation of OOD detectors. As a solution, we introduce with NINCO a novel test OOD dataset, each sample checked to be ID free, which with its fine-grained range of OOD classes allows for a detailed analysis of an OOD detector's strengths and failure modes, particularly when paired with a number of synthetic "OOD unit-tests". We provide detailed evaluations across a large set of architectures and OOD detection methods on NINCO and the unit-tests, revealing new insights about model weaknesses and the effects of pretraining on OOD detection performance. We provide code and data at https://github.com/j-cb/NINCO.

Breast density estimation is one of the key tasks in recognizing individuals predisposed to breast cancer. It is often challenging because of low contrast and fluctuations in mammograms' fatty tissue background. Most of the time, the breast density is estimated manually where a radiologist assigns one of the four density categories decided by the Breast Imaging and Reporting Data Systems (BI-RADS). There have been efforts in the direction of automating a breast density classification pipeline. Breast density estimation is one of the key tasks performed during a screening exam. Dense breasts are more susceptible to breast cancer. The density estimation is challenging because of low contrast and fluctuations in mammograms' fatty tissue background. Traditional mammograms are being replaced by tomosynthesis and its other low radiation dose variants (for example Hologic' Intelligent 2D and C-View). Because of the low-dose requirement, increasingly more screening centers are favoring the Intelligent 2D view and C-View. Deep-learning studies for breast density estimation use only a single modality for training a neural network. However, doing so restricts the number of images in the dataset. In this paper, we show that a neural network trained on all the modalities at once performs better than a neural network trained on any single modality. We discuss these results using the area under the receiver operator characteristics curves.

In location estimation, we are given n samples from a known distribution f shifted by an unknown translation lambda, and want to estimate lambda as precisely as possible. Asymptotically, the maximum likelihood estimate achieves the Cram\'er-Rao bound of error mathcal N(0, 1{nmathcal I}), where mathcal I is the Fisher information of f. However, the n required for convergence depends on f, and may be arbitrarily large. We build on the theory using smoothed estimators to bound the error for finite n in terms of mathcal I_r, the Fisher information of the r-smoothed distribution. As n to infty, r to 0 at an explicit rate and this converges to the Cram\'er-Rao bound. We (1) improve the prior work for 1-dimensional f to converge for constant failure probability in addition to high probability, and (2) extend the theory to high-dimensional distributions. In the process, we prove a new bound on the norm of a high-dimensional random variable whose 1-dimensional projections are subgamma, which may be of independent interest.

Outliers introduce significant training challenges in neural networks by propagating erroneous gradients, which can degrade model performance and generalization. We propose the Z-Error Loss, a statistically principled approach that minimizes outlier influence during training by masking the contribution of data points identified as out-of-distribution within each batch. This method leverages batch-level statistics to automatically detect and exclude anomalous samples, allowing the model to focus its learning on the true underlying data structure. Our approach is robust, adaptive to data quality, and provides valuable diagnostics for data curation and cleaning.

Maybe not. We identify and analyse errors in the popular Massive Multitask Language Understanding (MMLU) benchmark. Even though MMLU is widely adopted, our analysis demonstrates numerous ground truth errors that obscure the true capabilities of LLMs. For example, we find that 57% of the analysed questions in the Virology subset contain errors. To address this issue, we introduce a comprehensive framework for identifying dataset errors using a novel error taxonomy. Then, we create MMLU-Redux, which is a subset of 3,000 manually re-annotated questions across 30 MMLU subjects. Using MMLU-Redux, we demonstrate significant discrepancies with the model performance metrics that were originally reported. Our results strongly advocate for revising MMLU's error-ridden questions to enhance its future utility and reliability as a benchmark. Therefore, we open up MMLU-Redux for additional annotation https://huggingface.co/datasets/edinburgh-dawg/mmlu-redux.

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.

Although diffusion models (DMs) have shown promising performances in a number of tasks (e.g., speech synthesis and image generation), they might suffer from error propagation because of their sequential structure. However, this is not certain because some sequential models, such as Conditional Random Field (CRF), are free from this problem. To address this issue, we develop a theoretical framework to mathematically formulate error propagation in the architecture of DMs, The framework contains three elements, including modular error, cumulative error, and propagation equation. The modular and cumulative errors are related by the equation, which interprets that DMs are indeed affected by error propagation. Our theoretical study also suggests that the cumulative error is closely related to the generation quality of DMs. Based on this finding, we apply the cumulative error as a regularization term to reduce error propagation. Because the term is computationally intractable, we derive its upper bound and design a bootstrap algorithm to efficiently estimate the bound for optimization. We have conducted extensive experiments on multiple image datasets, showing that our proposed regularization reduces error propagation, significantly improves vanilla DMs, and outperforms previous baselines.

Noisy partial label learning (noisy PLL) is an important branch of weakly supervised learning. Unlike PLL where the ground-truth label must conceal in the candidate label set, noisy PLL relaxes this constraint and allows the ground-truth label may not be in the candidate label set. To address this challenging problem, most of the existing works attempt to detect noisy samples and estimate the ground-truth label for each noisy sample. However, detection errors are unavoidable. These errors can accumulate during training and continuously affect model optimization. To this end, we propose a novel framework for noisy PLL with theoretical guarantees, called ``Adjusting Label Importance Mechanism (ALIM)''. It aims to reduce the negative impact of detection errors by trading off the initial candidate set and model outputs. ALIM is a plug-in strategy that can be integrated with existing PLL approaches. Experimental results on benchmark datasets demonstrate that our method can achieve state-of-the-art performance on noisy PLL. \textcolor[rgb]{0.93,0.0,0.47}{Our code can be found in Supplementary Material}.

Out-of-distribution (OOD) detection is critical to ensure the safe deployment of deep learning models in critical applications. Deep learning models can often misidentify OOD samples as in-distribution (ID) samples. This vulnerability worsens in the presence of spurious correlation in the training set. Likewise, in fine-grained classification settings, detection of fine-grained OOD samples becomes inherently challenging due to their high similarity to ID samples. However, current research on OOD detection has largely ignored these challenging scenarios, focusing instead on relatively easier (conventional) cases. In this work, we present a unified Approach to Spurious, fine-grained, and Conventional OOD Detection (ASCOOD). First, we propose synthesizing virtual outliers from ID data by approximating the destruction of invariant features. To this end, we identify invariant features with the pixel attribution method using the model being learned. This approach eliminates the burden of curating external OOD datasets. Then, we simultaneously incentivize ID classification and predictive uncertainty towards virtual outliers leveraging standardized feature representation. Our approach effectively mitigates the impact of spurious correlations and encourages capturing fine-grained attributes. Extensive experiments across seven datasets demonstrate the merit of ASCOOD in spurious, fine-grained, and conventional settings. The code is available at: https://github.com/sudarshanregmi/ASCOOD/

We consider the task of mapping pseudocode to long programs that are functionally correct. Given test cases as a mechanism to validate programs, we search over the space of possible translations of the pseudocode to find a program that passes the validation. However, without proper credit assignment to localize the sources of program failures, it is difficult to guide search toward more promising programs. We propose to perform credit assignment based on signals from compilation errors, which constitute 88.7% of program failures. Concretely, we treat the translation of each pseudocode line as a discrete portion of the program, and whenever a synthesized program fails to compile, an error localization method tries to identify the portion of the program responsible for the failure. We then focus search over alternative translations of the pseudocode for those portions. For evaluation, we collected the SPoC dataset (Search-based Pseudocode to Code) containing 18,356 programs with human-authored pseudocode and test cases. Under a budget of 100 program compilations, performing search improves the synthesis success rate over using the top-one translation of the pseudocode from 25.6% to 44.7%.

Preference learning enhances Code LLMs beyond supervised fine-tuning by leveraging relative quality comparisons. Existing methods construct preference pairs from candidates based on test case success, treating the higher pass rate sample as positive and the lower as negative. However, this approach does not pinpoint specific errors in the code, which prevents the model from learning more informative error correction patterns, as aligning failing code as a whole lacks the granularity needed to capture meaningful error-resolution relationships. To address these issues, we propose IterPref, a new preference alignment framework that mimics human iterative debugging to refine Code LLMs. IterPref explicitly locates error regions and aligns the corresponding tokens via a tailored DPO algorithm. To generate informative pairs, we introduce the CodeFlow dataset, where samples are iteratively refined until passing tests, with modifications capturing error corrections. Extensive experiments show that a diverse suite of Code LLMs equipped with IterPref achieves significant performance gains in code generation and improves on challenging tasks like BigCodeBench. In-depth analysis reveals that IterPref yields fewer errors. Our code and data will be made publicaly available.

We propose a goodness-of-fit measure for probability densities modeling observations with varying dimensionality, such as text documents of differing lengths or variable-length sequences. The proposed measure is an instance of the kernel Stein discrepancy (KSD), which has been used to construct goodness-of-fit tests for unnormalized densities. The KSD is defined by its Stein operator: current operators used in testing apply to fixed-dimensional spaces. As our main contribution, we extend the KSD to the variable-dimension setting by identifying appropriate Stein operators, and propose a novel KSD goodness-of-fit test. As with the previous variants, the proposed KSD does not require the density to be normalized, allowing the evaluation of a large class of models. Our test is shown to perform well in practice on discrete sequential data benchmarks.

Out-of-distribution (OOD) detection is a critical requirement for the deployment of deep neural networks. This paper introduces the HEAT model, a new post-hoc OOD detection method estimating the density of in-distribution (ID) samples using hybrid energy-based models (EBM) in the feature space of a pre-trained backbone. HEAT complements prior density estimators of the ID density, e.g. parametric models like the Gaussian Mixture Model (GMM), to provide an accurate yet robust density estimation. A second contribution is to leverage the EBM framework to provide a unified density estimation and to compose several energy terms. Extensive experiments demonstrate the significance of the two contributions. HEAT sets new state-of-the-art OOD detection results on the CIFAR-10 / CIFAR-100 benchmark as well as on the large-scale Imagenet benchmark. The code is available at: https://github.com/MarcLafon/heatood.

In the reduced basis method, the evaluation of the a posteriori estimator can become very sensitive to round-off errors. In this note, the origin of the loss of accuracy is revealed, and a solution to this problem is proposed and illustrated on a simple example.

The volume of "free" data on the internet has been key to the current success of deep learning. However, it also raises privacy concerns about the unauthorized exploitation of personal data for training commercial models. It is thus crucial to develop methods to prevent unauthorized data exploitation. This paper raises the question: can data be made unlearnable for deep learning models? We present a type of error-minimizing noise that can indeed make training examples unlearnable. Error-minimizing noise is intentionally generated to reduce the error of one or more of the training example(s) close to zero, which can trick the model into believing there is "nothing" to learn from these example(s). The noise is restricted to be imperceptible to human eyes, and thus does not affect normal data utility. We empirically verify the effectiveness of error-minimizing noise in both sample-wise and class-wise forms. We also demonstrate its flexibility under extensive experimental settings and practicability in a case study of face recognition. Our work establishes an important first step towards making personal data unexploitable to deep learning models.

In this work we propose an analytical model that reproduces the core-bounds phase of gravitational waves (GW) of Rapidly Rotating (RR) from Core Collapse Supernovae (CCSNe), as a function of three parameters, the arrival time tau, the ratio of the kinetic and potential energy beta and a phenomenological parameter alpha related to rotation and equation of state (EOS). To validate the model we use 126 waveforms from the Richers catalog Richers_2017 selected with the criteria of exploring a range of rotation profiles, and involving EOS. To quantify the degree of accuracy of the proposed model, with a particular focus on the rotation parameter beta, we show that the average Fitting Factor (FF) between the simulated waveforms with the templates is 94.4\%. In order to estimate the parameters we propose a frequentist matched filtering approach in real interferometric noise which does not require assigning any priors. We use the Matched Filter (MF) technique, where we inject a bank of templates considering simulated colored Gaussian noise and the real noise of O3L1. For example for A300w6.00\_BHBLP at 10Kpc we obtain a standar deviation of sigma = 3.34times 10^{-3} for simulated colored Gaussian noise and sigma= 1.46times 10^{-2} for real noise. On the other hand, from the asymptotic expansion of the variance we obtain the theoretical minimum error for beta at 10 kpc and optimal orientation. The estimation error in this case is from 10^{-2} to 10^{-3} as beta increases. We show that the results of the estimation error of beta for the 3-parameter space (3D) is consistent with the single-parameter space (1D), which allows us to conclude that beta is decoupled from the others two parameters.

Real-world machine learning deployments are characterized by mismatches between the source (training) and target (test) distributions that may cause performance drops. In this work, we investigate methods for predicting the target domain accuracy using only labeled source data and unlabeled target data. We propose Average Thresholded Confidence (ATC), a practical method that learns a threshold on the model's confidence, predicting accuracy as the fraction of unlabeled examples for which model confidence exceeds that threshold. ATC outperforms previous methods across several model architectures, types of distribution shifts (e.g., due to synthetic corruptions, dataset reproduction, or novel subpopulations), and datasets (Wilds, ImageNet, Breeds, CIFAR, and MNIST). In our experiments, ATC estimates target performance 2-4times more accurately than prior methods. We also explore the theoretical foundations of the problem, proving that, in general, identifying the accuracy is just as hard as identifying the optimal predictor and thus, the efficacy of any method rests upon (perhaps unstated) assumptions on the nature of the shift. Finally, analyzing our method on some toy distributions, we provide insights concerning when it works. Code is available at https://github.com/saurabhgarg1996/ATC_code/.

In natural language processing, a recently popular line of work explores how to best report the experimental results of neural networks. One exemplar publication, titled "Show Your Work: Improved Reporting of Experimental Results," advocates for reporting the expected validation effectiveness of the best-tuned model, with respect to the computational budget. In the present work, we critically examine this paper. As far as statistical generalizability is concerned, we find unspoken pitfalls and caveats with this approach. We analytically show that their estimator is biased and uses error-prone assumptions. We find that the estimator favors negative errors and yields poor bootstrapped confidence intervals. We derive an unbiased alternative and bolster our claims with empirical evidence from statistical simulation. Our codebase is at http://github.com/castorini/meanmax.

Error Feedback (EF) is a highly popular and immensely effective mechanism for fixing convergence issues which arise in distributed training methods (such as distributed GD or SGD) when these are enhanced with greedy communication compression techniques such as TopK. While EF was proposed almost a decade ago (Seide et al., 2014), and despite concentrated effort by the community to advance the theoretical understanding of this mechanism, there is still a lot to explore. In this work we study a modern form of error feedback called EF21 (Richtarik et al., 2021) which offers the currently best-known theoretical guarantees, under the weakest assumptions, and also works well in practice. In particular, while the theoretical communication complexity of EF21 depends on the quadratic mean of certain smoothness parameters, we improve this dependence to their arithmetic mean, which is always smaller, and can be substantially smaller, especially in heterogeneous data regimes. We take the reader on a journey of our discovery process. Starting with the idea of applying EF21 to an equivalent reformulation of the underlying problem which (unfortunately) requires (often impractical) machine cloning, we continue to the discovery of a new weighted version of EF21 which can (fortunately) be executed without any cloning, and finally circle back to an improved analysis of the original EF21 method. While this development applies to the simplest form of EF21, our approach naturally extends to more elaborate variants involving stochastic gradients and partial participation. Further, our technique improves the best-known theory of EF21 in the rare features regime (Richtarik et al., 2023). Finally, we validate our theoretical findings with suitable experiments.

We estimate ([M/H], [alpha/M]) for 48 million giants and dwarfs in low-dust extinction regions from the Gaia DR3 XP spectra by using tree-based machine-learning models trained on APOGEE DR17 and metal-poor star sample from Li et al. The root mean square error of our estimation is 0.0890 dex for [M/H] and 0.0436 dex for [alpha/M], when we evaluate our models on the test data that are not used in training the models. Because the training data is dominated by giants, our estimation is most reliable for giants. The high-[alpha/M] stars and low-[alpha/M] stars selected by our ([M/H], [alpha/M]) show different kinematical properties for giants and low-temperature dwarfs. We further investigate how our machine-learning models extract information on ([M/H], [alpha/M]). Intriguingly, we find that our models seem to extract information on [alpha/M] from Na D lines (589 nm) and Mg I line (516 nm). This result is understandable given the observed correlation between Na and Mg abundances in the literature. The catalog of ([M/H], [alpha/M]) as well as their associated uncertainties are publicly available online.

Earth system models suffer from various structural and parametric errors in their representation of nonlinear, multi-scale processes, leading to uncertainties in their long-term projections. The effects of many of these errors (particularly those due to fast physics) can be quantified in short-term simulations, e.g., as differences between the predicted and observed states (analysis increments). With the increase in the availability of high-quality observations and simulations, learning nudging from these increments to correct model errors has become an active research area. However, most studies focus on using neural networks, which while powerful, are hard to interpret, are data-hungry, and poorly generalize out-of-distribution. Here, we show the capabilities of Model Error Discovery with Interpretability and Data Assimilation (MEDIDA), a general, data-efficient framework that uses sparsity-promoting equation-discovery techniques to learn model errors from analysis increments. Using two-layer quasi-geostrophic turbulence as the test case, MEDIDA is shown to successfully discover various linear and nonlinear structural/parametric errors when full observations are available. Discovery from spatially sparse observations is found to require highly accurate interpolation schemes. While NNs have shown success as interpolators in recent studies, here, they are found inadequate due to their inability to accurately represent small scales, a phenomenon known as spectral bias. We show that a general remedy, adding a random Fourier feature layer to the NN, resolves this issue enabling MEDIDA to successfully discover model errors from sparse observations. These promising results suggest that with further development, MEDIDA could be scaled up to models of the Earth system and real observations.

Recent research has generated hope that inference scaling could allow weaker language models to match or exceed the accuracy of stronger models, such as by repeatedly sampling solutions to a coding problem until it passes unit tests. The central thesis of this paper is that there is no free lunch for inference scaling: indefinite accuracy improvement through resampling can only be realized if the "verifier" (in this case, a set of unit tests) is perfect. When the verifier is imperfect, as it almost always is in domains such as reasoning or coding (for example, unit tests have imperfect coverage), there is a nonzero probability of false positives: incorrect solutions that pass the verifier. Resampling cannot decrease this probability, so it imposes an upper bound to the accuracy of resampling-based inference scaling even with an infinite compute budget. We find that there is a very strong correlation between the model's single-sample accuracy (i.e. accuracy without unit tests) and its false positive rate on coding benchmarks HumanEval and MBPP, whose unit tests have limited coverage. Therefore, no amount of inference scaling of weaker models can enable them to match the single-sample accuracy of a sufficiently strong model (Fig. 1a). When we consider that false positives have a negative utility compared to abstaining from producing a solution, it bends the inference scaling curve further downward. Empirically, we find that the optimal number of samples can be less than 10 under realistic assumptions (Fig. 1b). Finally, we show that beyond accuracy, false positives may have other undesirable qualities, such as poor adherence to coding style conventions.

Error analysis in NLP models is essential to successful model development and deployment. One common approach for diagnosing errors is to identify subpopulations in the dataset where the model produces the most errors. However, existing approaches typically define subpopulations based on pre-defined features, which requires users to form hypotheses of errors in advance. To complement these approaches, we propose iSEA, an Interactive Pipeline for Semantic Error Analysis in NLP Models, which automatically discovers semantically-grounded subpopulations with high error rates in the context of a human-in-the-loop interactive system. iSEA enables model developers to learn more about their model errors through discovered subpopulations, validate the sources of errors through interactive analysis on the discovered subpopulations, and test hypotheses about model errors by defining custom subpopulations. The tool supports semantic descriptions of error-prone subpopulations at the token and concept level, as well as pre-defined higher-level features. Through use cases and expert interviews, we demonstrate how iSEA can assist error understanding and analysis.

Uncertainty Quantification (UQ) is essential for creating trustworthy machine learning models. Recent years have seen a steep rise in UQ methods that can flag suspicious examples, however, it is often unclear what exactly these methods identify. In this work, we propose a framework for categorizing uncertain examples flagged by UQ methods in classification tasks. We introduce the confusion density matrix -- a kernel-based approximation of the misclassification density -- and use this to categorize suspicious examples identified by a given uncertainty method into three classes: out-of-distribution (OOD) examples, boundary (Bnd) examples, and examples in regions of high in-distribution misclassification (IDM). Through extensive experiments, we show that our framework provides a new and distinct perspective for assessing differences between uncertainty quantification methods, thereby forming a valuable assessment benchmark.

Density of the reachable states can help understand the risk of safety-critical systems, especially in situations when worst-case reachability is too conservative. Recent work provides a data-driven approach to compute the density distribution of autonomous systems' forward reachable states online. In this paper, we study the use of such approach in combination with model predictive control for verifiable safe path planning under uncertainties. We first use the learned density distribution to compute the risk of collision online. If such risk exceeds the acceptable threshold, our method will plan for a new path around the previous trajectory, with the risk of collision below the threshold. Our method is well-suited to handle systems with uncertainties and complicated dynamics as our data-driven approach does not need an analytical form of the systems' dynamics and can estimate forward state density with an arbitrary initial distribution of uncertainties. We design two challenging scenarios (autonomous driving and hovercraft control) for safe motion planning in environments with obstacles under system uncertainties. We first show that our density estimation approach can reach a similar accuracy as the Monte-Carlo-based method while using only 0.01X training samples. By leveraging the estimated risk, our algorithm achieves the highest success rate in goal reaching when enforcing the safety rate above 0.99.

Devising indicative evaluation metrics for the image generation task remains an open problem. The most widely used metric for measuring the similarity between real and generated images has been the Fr\'echet Inception Distance (FID) score. Because it does not differentiate the fidelity and diversity aspects of the generated images, recent papers have introduced variants of precision and recall metrics to diagnose those properties separately. In this paper, we show that even the latest version of the precision and recall metrics are not reliable yet. For example, they fail to detect the match between two identical distributions, they are not robust against outliers, and the evaluation hyperparameters are selected arbitrarily. We propose density and coverage metrics that solve the above issues. We analytically and experimentally show that density and coverage provide more interpretable and reliable signals for practitioners than the existing metrics. Code: https://github.com/clovaai/generative-evaluation-prdc.

Uncertainty estimation is critical for cost-sensitive deep-learning applications (i.e. disease diagnosis). It is very challenging partly due to the inaccessibility of uncertainty groundtruth in most datasets. Previous works proposed to estimate the uncertainty from softmax calibration, Monte Carlo sampling, subjective logic and so on. However, these existing methods tend to be over-confident about their predictions with unreasonably low overall uncertainty, which originates from the imbalance between positive (correct classifications) and negative (incorrect classifications) samples. For this issue, we firstly propose the distributional imbalance to model the imbalance in uncertainty estimation as two kinds of distribution biases, and secondly propose Balanced True Class Probability (BTCP) framework, which learns an uncertainty estimator with a novel Distributional Focal Loss (DFL) objective. Finally, we evaluate the BTCP in terms of failure prediction and out-of-distribution (OOD) detection on multiple datasets. The experimental results show that BTCP outperforms other uncertainty estimation methods especially in identifying incorrect classifications.

The uniform information density (UID) hypothesis states that humans tend to distribute information roughly evenly across an utterance or discourse. Early evidence in support of the UID hypothesis came from Genzel & Charniak (2002), which proposed an entropy rate constancy principle based on the probability of English text under n-gram language models. We re-evaluate the claims of Genzel & Charniak (2002) with neural language models, failing to find clear evidence in support of entropy rate constancy. We conduct a range of experiments across datasets, model sizes, and languages and discuss implications for the uniform information density hypothesis and linguistic theories of efficient communication more broadly.

In the era of mega-constellations, the need for accurate and publicly available information has become fundamental for satellite operators to guarantee the safety of spacecrafts and the Low Earth Orbit (LEO) space environment. This study critically evaluates the accuracy and reliability of publicly available ephemeris data for a LEO mega-constellation - Starlink. The goal of this work is twofold: (i) compare and analyze the quality of the data against high-precision numerical propagation. (ii) Leverage Physics-Informed Machine Learning to extract relevant satellite quantities, such as non-conservative forces, during the decay process. By analyzing two months of real orbital data for approximately 1500 Starlink satellites, we identify discrepancies between high precision numerical algorithms and the published ephemerides, recognizing the use of simplified dynamics at fixed thresholds, planned maneuvers, and limitations in uncertainty propagations. Furthermore, we compare data obtained from multiple sources to track and analyze deorbiting satellites over the same period. Empirically, we extract the acceleration profile of satellites during deorbiting and provide insights relating to the effects of non-conservative forces during reentry. For non-deorbiting satellites, the position Root Mean Square Error (RMSE) was approximately 300 m, while for deorbiting satellites it increased to about 600 m. Through this in-depth analysis, we highlight potential limitations in publicly available data for accurate and robust Space Situational Awareness (SSA), and importantly, we propose a data-driven model of satellite decay in mega-constellations.

We study the problem of classification with a reject option for a fixed predictor, applicable in natural language processing. We introduce a new problem formulation for this scenario, and an algorithm minimizing a new surrogate loss function. We provide a complete theoretical analysis of the surrogate loss function with a strong H-consistency guarantee. For evaluation, we choose the decontextualization task, and provide a manually-labelled dataset of 2mathord,000 examples. Our algorithm significantly outperforms the baselines considered, with a sim!!25% improvement in coverage when halving the error rate, which is only sim!! 3 % away from the theoretical limit.

The theories of offline and online reinforcement learning, despite having evolved in parallel, have begun to show signs of the possibility for a unification, with algorithms and analysis techniques for one setting often having natural counterparts in the other. However, the notion of density ratio modeling, an emerging paradigm in offline RL, has been largely absent from online RL, perhaps for good reason: the very existence and boundedness of density ratios relies on access to an exploratory dataset with good coverage, but the core challenge in online RL is to collect such a dataset without having one to start. In this work we show -- perhaps surprisingly -- that density ratio-based algorithms have online counterparts. Assuming only the existence of an exploratory distribution with good coverage, a structural condition known as coverability (Xie et al., 2023), we give a new algorithm (GLOW) that uses density ratio realizability and value function realizability to perform sample-efficient online exploration. GLOW addresses unbounded density ratios via careful use of truncation, and combines this with optimism to guide exploration. GLOW is computationally inefficient; we complement it with a more efficient counterpart, HyGLOW, for the Hybrid RL setting (Song et al., 2022) wherein online RL is augmented with additional offline data. HyGLOW is derived as a special case of a more general meta-algorithm that provides a provable black-box reduction from hybrid RL to offline RL, which may be of independent interest.

In monocular depth estimation, uncertainty estimation approaches mainly target the data uncertainty introduced by image noise. In contrast to prior work, we address the uncertainty due to lack of knowledge, which is relevant for the detection of data not represented by the training distribution, the so-called out-of-distribution (OOD) data. Motivated by anomaly detection, we propose to detect OOD images from an encoder-decoder depth estimation model based on the reconstruction error. Given the features extracted with the fixed depth encoder, we train an image decoder for image reconstruction using only in-distribution data. Consequently, OOD images result in a high reconstruction error, which we use to distinguish between in- and out-of-distribution samples. We built our experiments on the standard NYU Depth V2 and KITTI benchmarks as in-distribution data. Our post hoc method performs astonishingly well on different models and outperforms existing uncertainty estimation approaches without modifying the trained encoder-decoder depth estimation model.

Assessing the fidelity and diversity of the generative model is a difficult but important issue for technological advancement. So, recent papers have introduced k-Nearest Neighbor (kNN) based precision-recall metrics to break down the statistical distance into fidelity and diversity. While they provide an intuitive method, we thoroughly analyze these metrics and identify oversimplified assumptions and undesirable properties of kNN that result in unreliable evaluation, such as susceptibility to outliers and insensitivity to distributional changes. Thus, we propose novel metrics, P-precision and P-recall (PP\&PR), based on a probabilistic approach that address the problems. Through extensive investigations on toy experiments and state-of-the-art generative models, we show that our PP\&PR provide more reliable estimates for comparing fidelity and diversity than the existing metrics. The codes are available at https://github.com/kdst-team/Probablistic_precision_recall.

Despite its crucial role in research experiments, code correctness is often presumed only on the basis of the perceived quality of results. This assumption comes with the risk of erroneous outcomes and potentially misleading findings. To address this issue, we posit that the current focus on reproducibility should go hand in hand with the emphasis on software quality. We present a case study in which we identify and fix three bugs in widely used implementations of the state-of-the-art Conformer architecture. Through experiments on speech recognition and translation in various languages, we demonstrate that the presence of bugs does not prevent the achievement of good and reproducible results, which however can lead to incorrect conclusions that potentially misguide future research. As a countermeasure, we propose a Code-quality Checklist and release pangoliNN, a library dedicated to testing neural models, with the goal of promoting coding best practices and improving research software quality within the NLP community.

We discuss the numerical solution of initial value problems for varepsilon^2,varphi''+a(x),varphi=0 in the highly oscillatory regime, i.e., with a(x)>0 and 0<varepsilonll 1. We analyze and implement an approximate solution based on the well-known WKB-ansatz. The resulting approximation error is of magnitude O(varepsilon^{N}) where N refers to the truncation order of the underlying asymptotic series. When the optimal truncation order N_{opt} is chosen, the error behaves like O(varepsilon^{-2}exp(-cvarepsilon^{-1})) with some c>0.

With the increasing size of frontier LLMs, post-training quantization has become the standard for memory-efficient deployment. Recent work has shown that basic rounding-based quantization schemes pose security risks, as they can be exploited to inject malicious behaviors into quantized models that remain hidden in full precision. However, existing attacks cannot be applied to more complex quantization methods, such as the GGUF family used in the popular ollama and llama.cpp frameworks. In this work, we address this gap by introducing the first attack on GGUF. Our key insight is that the quantization error -- the difference between the full-precision weights and their (de-)quantized version -- provides sufficient flexibility to construct malicious quantized models that appear benign in full precision. Leveraging this, we develop an attack that trains the target malicious LLM while constraining its weights based on quantization errors. We demonstrate the effectiveness of our attack on three popular LLMs across nine GGUF quantization data types on three diverse attack scenarios: insecure code generation (Delta=88.7%), targeted content injection (Delta=85.0%), and benign instruction refusal (Delta=30.1%). Our attack highlights that (1) the most widely used post-training quantization method is susceptible to adversarial interferences, and (2) the complexity of quantization schemes alone is insufficient as a defense.

We develop a data-driven deep neural operator framework to approximate multiple output states for a diesel engine and generate real-time predictions with reasonable accuracy. As emission norms become more stringent, the need for fast and accurate models that enable analysis of system behavior have become an essential requirement for system development. The fast transient processes involved in the operation of a combustion engine make it difficult to develop accurate physics-based models for such systems. As an alternative to physics based models, we develop an operator-based regression model (DeepONet) to learn the relevant output states for a mean-value gas flow engine model using the engine operating conditions as input variables. We have adopted a mean-value model as a benchmark for comparison, simulated using Simulink. The developed approach necessitates using the initial conditions of the output states to predict the accurate sequence over the temporal domain. To this end, a sequence-to-sequence approach is embedded into the proposed framework. The accuracy of the model is evaluated by comparing the prediction output to ground truth generated from Simulink model. The maximum mathcal L_2 relative error observed was approximately 6.5%. The sensitivity of the DeepONet model is evaluated under simulated noise conditions and the model shows relatively low sensitivity to noise. The uncertainty in model prediction is further assessed by using a mean ensemble approach. The worst-case error at the (mu + 2sigma) boundary was found to be 12%. The proposed framework provides the ability to predict output states in real-time and enables data-driven learning of complex input-output operator mapping. As a result, this model can be applied during initial development stages, where accurate models may not be available.

Open set label shift (OSLS) occurs when label distributions change from a source to a target distribution, and the target distribution has an additional out-of-distribution (OOD) class. In this work, we build estimators for both source and target open set label distributions using a source domain in-distribution (ID) classifier and an ID/OOD classifier. With reasonable assumptions on the ID/OOD classifier, the estimators are assembled into a sequence of three stages: 1) an estimate of the source label distribution of the OOD class, 2) an EM algorithm for Maximum Likelihood estimates (MLE) of the target label distribution, and 3) an estimate of the target label distribution of OOD class under relaxed assumptions on the OOD classifier. The sampling errors of estimates in 1) and 3) are quantified with a concentration inequality. The estimation result allows us to correct the ID classifier trained on the source distribution to the target distribution without retraining. Experiments on a variety of open set label shift settings demonstrate the effectiveness of our model. Our code is available at https://github.com/ChangkunYe/OpenSetLabelShift.

During both pretraining and fine-tuning, Large Language Models (LLMs) are trained on trillions of tokens of text of widely varying quality. Both phases of training typically involve heuristically filtering out ``low-quality'' or noisy training samples, yet little is known quantitatively about how the type or intensity of noise affects downstream performance. In this work, we study how noise in chain of thought (CoT) impacts task performance in the highly-controlled setting of algorithmically solvable tasks. First, we develop the Traced Integer (TInt) framework to generate highly customizable noised execution traces for any arithmetic function on lists of integers. We then define two types of noise: static noise, a local form of noise which is applied after the CoT trace is computed, and dynamic noise, a global form of noise which propagates errors in the trace as it is computed. We then evaluate the test performance of pretrained models both prompted and fine-tuned on noised datasets with varying levels of dataset contamination and intensity. We find fine-tuned models are extremely robust to high levels of static noise but struggle significantly more with lower levels of dynamic noise. In contrast, few-shot prompted models appear more sensitive to even static noise. We conclude with a discussion of how our findings impact noise filtering best-practices, in particular emphasizing the importance of removing samples containing destructive dynamic noise with global errors.

Efficient decoding to estimate error locations from outcomes of syndrome measurement is the prerequisite for quantum error correction. Decoding in presence of circuit-level noise including measurement errors should be considered in case of actual quantum computing devices. In this work, we develop a decoder for circuit-level noise that solves the error estimation problems as Ising-type optimization problems. We confirm that the threshold theorem in the surface code under the circuitlevel noise is reproduced with an error threshold of approximately 0.4%. We also demonstrate the advantage of the decoder through which the Y error detection rate can be improved compared with other matching-based decoders. Our results reveal that a lower logical error rate can be obtained using our algorithm compared with that of the minimum-weight perfect matching algorithm.

Large language models (LLMs) excel in various tasks but face deployment challenges due to hardware constraints. We propose density-aware post-training weight-only quantization (DAQ), which has two stages: 1) density-centric alignment, which identifies the center of high-density weights and centers the dynamic range on this point to align high-density weight regions with floating-point high-precision regions; 2) learnable dynamic range adjustment, which adjusts the dynamic range by optimizing quantization parameters (i.e., scale and zero-point) based on the impact of weights on the model output. Experiments on LLaMA and LLaMA-2 show that DAQ consistently outperforms the best baseline method, reducing perplexity loss by an average of 22.8% on LLaMA and 19.6% on LLaMA-2. Our code is available at https://github.com/LuoYingSong/DAQ.

The high computational costs of large language models (LLMs) have led to a flurry of research on LLM compression, via methods such as quantization, sparsification, or structured pruning. A new frontier in this area is given by dynamic, non-uniform compression methods, which adjust the compression levels (e.g., sparsity) per-block or even per-layer in order to minimize accuracy loss, while guaranteeing a global compression threshold. Yet, current methods rely on heuristics for identifying the "importance" of a given layer towards the loss, based on assumptions such as error monotonicity, i.e. that the end-to-end model compression error is proportional to the sum of layer-wise errors. In this paper, we revisit this area, and propose a new and general approach for dynamic compression that is provably optimal in a given input range. We begin from the motivating observation that, in general, error monotonicity does not hold for LLMs: compressed models with lower sum of per-layer errors can perform worse than models with higher error sums. To address this, we propose a new general evolutionary framework for dynamic LLM compression called EvoPress, which has provable convergence, and low sample and evaluation complexity. We show that these theoretical guarantees lead to highly competitive practical performance for dynamic compression of Llama, Mistral and Phi models. Via EvoPress, we set new state-of-the-art results across all compression approaches: structural pruning (block/layer dropping), unstructured sparsity, as well as quantization with dynamic bitwidths. Our code is available at https://github.com/IST-DASLab/EvoPress.

A crucial requirement for reliable deployment of deep learning models for safety-critical applications is the ability to identify out-of-distribution (OOD) data points, samples which differ from the training data and on which a model might underperform. Previous work has attempted to tackle this problem using uncertainty estimation techniques. However, there is empirical evidence that a large family of these techniques do not detect OOD reliably in classification tasks. This paper gives a theoretical explanation for said experimental findings and illustrates it on synthetic data. We prove that such techniques are not able to reliably identify OOD samples in a classification setting, since their level of confidence is generalized to unseen areas of the feature space. This result stems from the interplay between the representation of ReLU networks as piece-wise affine transformations, the saturating nature of activation functions like softmax, and the most widely-used uncertainty metrics.

We present Mantis Shrimp, a multi-survey deep learning model for photometric redshift estimation that fuses ultra-violet (GALEX), optical (PanSTARRS), and infrared (UnWISE) imagery. Machine learning is now an established approach for photometric redshift estimation, with generally acknowledged higher performance in areas with a high density of spectroscopically identified galaxies over template-based methods. Multiple works have shown that image-based convolutional neural networks can outperform tabular-based color/magnitude models. In comparison to tabular models, image models have additional design complexities: it is largely unknown how to fuse inputs from different instruments which have different resolutions or noise properties. The Mantis Shrimp model estimates the conditional density estimate of redshift using cutout images. The density estimates are well calibrated and the point estimates perform well in the distribution of available spectroscopically confirmed galaxies with (bias = 1e-2), scatter (NMAD = 2.44e-2) and catastrophic outlier rate (eta=17.53%). We find that early fusion approaches (e.g., resampling and stacking images from different instruments) match the performance of late fusion approaches (e.g., concatenating latent space representations), so that the design choice ultimately is left to the user. Finally, we study how the models learn to use information across bands, finding evidence that our models successfully incorporates information from all surveys. The applicability of our model to the analysis of large populations of galaxies is limited by the speed of downloading cutouts from external servers; however, our model could be useful in smaller studies such as generating priors over redshift for stellar population synthesis.

In this work, we explore uncertainty estimation as a proxy for correctness in LLM-generated code. To this end, we adapt two state-of-the-art techniques from natural language generation -- one based on entropy and another on mutual information -- to the domain of code generation. Given the distinct semantic properties of code, we introduce modifications, including a semantic equivalence check based on symbolic execution. Our findings indicate a strong correlation between the uncertainty computed through these techniques and correctness, highlighting the potential of uncertainty estimation for quality assessment. Additionally, we propose a simplified version of the entropy-based method that assumes a uniform distribution over the LLM's responses, demonstrating comparable effectiveness. Using these techniques, we develop an abstention policy that prevents the model from making predictions when uncertainty is high, reducing incorrect outputs to near zero. Our evaluation on the LiveCodeBench shows that our approach significantly outperforms a baseline relying solely on LLM-reported log-probabilities.

This paper studies Kernel density estimation for a high-dimensional distribution rho(x). Traditional approaches have focused on the limit of large number of data points n and fixed dimension d. We analyze instead the regime where both the number n of data points y_i and their dimensionality d grow with a fixed ratio alpha=(log n)/d. Our study reveals three distinct statistical regimes for the kernel-based estimate of the density hat rho_h^{D}(x)=1{n h^d}sum_{i=1}^n Kleft(x-y_i{h}right), depending on the bandwidth h: a classical regime for large bandwidth where the Central Limit Theorem (CLT) holds, which is akin to the one found in traditional approaches. Below a certain value of the bandwidth, h_{CLT}(alpha), we find that the CLT breaks down. The statistics of hat rho_h^{D}(x) for a fixed x drawn from rho(x) is given by a heavy-tailed distribution (an alpha-stable distribution). In particular below a value h_G(alpha), we find that hat rho_h^{D}(x) is governed by extreme value statistics: only a few points in the database matter and give the dominant contribution to the density estimator. We provide a detailed analysis for high-dimensional multivariate Gaussian data. We show that the optimal bandwidth threshold based on Kullback-Leibler divergence lies in the new statistical regime identified in this paper. Our findings reveal limitations of classical approaches, show the relevance of these new statistical regimes, and offer new insights for Kernel density estimation in high-dimensional settings.

Verifiers play a crucial role in large language model (LLM) reasoning, needed by post-training techniques such as reinforcement learning. However, reliable verifiers are hard to get for difficult coding problems, because a well-disguised wrong solution may only be detected by carefully human-written edge cases that are difficult to synthesize. To address this issue, we propose HARDTESTGEN, a pipeline for high-quality test synthesis using LLMs. With this pipeline, we curate a comprehensive competitive programming dataset HARDTESTS with 47k problems and synthetic high-quality tests. Compared with existing tests, HARDTESTGEN tests demonstrate precision that is 11.3 percentage points higher and recall that is 17.5 percentage points higher when evaluating LLM-generated code. For harder problems, the improvement in precision can be as large as 40 points. HARDTESTS also proves to be more effective for model training, measured by downstream code generation performance. We will open-source our dataset and synthesis pipeline at https://leililab.github.io/HardTests/.

Several studies have compared the in-distribution (ID) and out-of-distribution (OOD) performance of models in computer vision and NLP. They report a frequent positive correlation and some surprisingly never even observe an inverse correlation indicative of a necessary trade-off. The possibility of inverse patterns is important to determine whether ID performance can serve as a proxy for OOD generalization capabilities. This paper shows with multiple datasets that inverse correlations between ID and OOD performance do happen in real-world data - not only in theoretical worst-case settings. We also explain theoretically how these cases can arise even in a minimal linear setting, and why past studies could miss such cases due to a biased selection of models. Our observations lead to recommendations that contradict those found in much of the current literature. - High OOD performance sometimes requires trading off ID performance. - Focusing on ID performance alone may not lead to optimal OOD performance. It may produce diminishing (eventually negative) returns in OOD performance. - In these cases, studies on OOD generalization that use ID performance for model selection (a common recommended practice) will necessarily miss the best-performing models, making these studies blind to a whole range of phenomena.

Despite the popularity of guitar effects, there is very little existing research on classification and parameter estimation of specific plugins or effect units from guitar recordings. In this paper, convolutional neural networks were used for classification and parameter estimation for 13 overdrive, distortion and fuzz guitar effects. A novel dataset of processed electric guitar samples was assembled, with four sub-datasets consisting of monophonic or polyphonic samples and discrete or continuous settings values, for a total of about 250 hours of processed samples. Results were compared for networks trained and tested on the same or on a different sub-dataset. We found that discrete datasets could lead to equally high performance as continuous ones, whilst being easier to design, analyse and modify. Classification accuracy was above 80\%, with confusion matrices reflecting similarities in the effects timbre and circuits design. With parameter values between 0.0 and 1.0, the mean absolute error is in most cases below 0.05, while the root mean square error is below 0.1 in all cases but one.

Although AI systems have been applied in various fields and achieved impressive performance, their safety and reliability are still a big concern. This is especially important for safety-critical tasks. One shared characteristic of these critical tasks is their risk sensitivity, where small mistakes can cause big consequences and even endanger life. There are several factors that could be guidelines for the successful deployment of AI systems in sensitive tasks: (i) failure detection and out-of-distribution (OOD) detection; (ii) overfitting identification; (iii) uncertainty quantification for predictions; (iv) robustness to data perturbations. These factors are also challenges of current AI systems, which are major blocks for building safe and reliable AI. Specifically, the current AI algorithms are unable to identify common causes for failure detection. Furthermore, additional techniques are required to quantify the quality of predictions. All these contribute to inaccurate uncertainty quantification, which lowers trust in predictions. Hence obtaining accurate model uncertainty quantification and its further improvement are challenging. To address these issues, many techniques have been proposed, such as regularization methods and learning strategies. As vision and language are the most typical data type and have many open source benchmark datasets, this thesis will focus on vision-language data processing for tasks like classification, image captioning, and vision question answering. In this thesis, we aim to build a safeguard by further developing current techniques to ensure the accurate model uncertainty for safety-critical tasks.

We study nonparametric density estimation in non-stationary drift settings. Given a sequence of independent samples taken from a distribution that gradually changes in time, the goal is to compute the best estimate for the current distribution. We prove tight minimax risk bounds for both discrete and continuous smooth densities, where the minimum is over all possible estimates and the maximum is over all possible distributions that satisfy the drift constraints. Our technique handles a broad class of drift models, and generalizes previous results on agnostic learning under drift.

We investigate the expressive power of depth-2 bandlimited random neural networks. A random net is a neural network where the hidden layer parameters are frozen with random assignment, and only the output layer parameters are trained by loss minimization. Using random weights for a hidden layer is an effective method to avoid non-convex optimization in standard gradient descent learning. It has also been adopted in recent deep learning theories. Despite the well-known fact that a neural network is a universal approximator, in this study, we mathematically show that when hidden parameters are distributed in a bounded domain, the network may not achieve zero approximation error. In particular, we derive a new nontrivial approximation error lower bound. The proof utilizes the technique of ridgelet analysis, a harmonic analysis method designed for neural networks. This method is inspired by fundamental principles in classical signal processing, specifically the idea that signals with limited bandwidth may not always be able to perfectly recreate the original signal. We corroborate our theoretical results with various simulation studies, and generally, two main take-home messages are offered: (i) Not any distribution for selecting random weights is feasible to build a universal approximator; (ii) A suitable assignment of random weights exists but to some degree is associated with the complexity of the target function.

Estimating truncated density models is difficult, as these models have intractable normalising constants and hard to satisfy boundary conditions. Score matching can be adapted to solve the truncated density estimation problem, but requires a continuous weighting function which takes zero at the boundary and is positive elsewhere. Evaluation of such a weighting function (and its gradient) often requires a closed-form expression of the truncation boundary and finding a solution to a complicated optimisation problem. In this paper, we propose approximate Stein classes, which in turn leads to a relaxed Stein identity for truncated density estimation. We develop a novel discrepancy measure, truncated kernelised Stein discrepancy (TKSD), which does not require fixing a weighting function in advance, and can be evaluated using only samples on the boundary. We estimate a truncated density model by minimising the Lagrangian dual of TKSD. Finally, experiments show the accuracy of our method to be an improvement over previous works even without the explicit functional form of the boundary.

Training large-scale machine learning models poses distinct system challenges, given both the size and complexity of today's workloads. Recently, many organizations training state-of-the-art Generative AI models have reported cases of instability during training, often taking the form of loss spikes. Numeric deviation has emerged as a potential cause of this training instability, although quantifying this is especially challenging given the costly nature of training runs. In this work, we develop a principled approach to understanding the effects of numeric deviation, and construct proxies to put observations into context when downstream effects are difficult to quantify. As a case study, we apply this framework to analyze the widely-adopted Flash Attention optimization. We find that Flash Attention sees roughly an order of magnitude more numeric deviation as compared to Baseline Attention at BF16 when measured during an isolated forward pass. We then use a data-driven analysis based on the Wasserstein Distance to provide upper bounds on how this numeric deviation impacts model weights during training, finding that the numerical deviation present in Flash Attention is 2-5 times less significant than low-precision training.

In industry NLP application, our manually labeled data has a certain number of noisy data. We present a simple method to find the noisy data and relabel them manually, meanwhile we collect the correction information. Then we present novel method to incorporate the human correction information into deep learning model. Human know how to correct noisy data. So the correction information can be inject into deep learning model. We do the experiment on our own text classification dataset, which is manually labeled, because we need to relabel the noisy data in our dataset for our industry application. The experiment result shows that our learn-on-correction method improve the classification accuracy from 91.7% to 92.5% in test dataset. The 91.7% accuracy is trained on the corrected dataset, which improve the baseline from 83.3% to 91.7% in test dataset. The accuracy under human evaluation achieves more than 97%.

With Large Language Models (LLMs) being widely used across various tasks, detecting errors in their responses is increasingly crucial. However, little research has been conducted on error detection of LLM responses. Collecting error annotations on LLM responses is challenging due to the subjective nature of many NLP tasks, and thus previous research focuses on tasks of little practical value (e.g., word sorting) or limited error types (e.g., faithfulness in summarization). This work introduces ReaLMistake, the first error detection benchmark consisting of objective, realistic, and diverse errors made by LLMs. ReaLMistake contains three challenging and meaningful tasks that introduce objectively assessable errors in four categories (reasoning correctness, instruction-following, context-faithfulness, and parameterized knowledge), eliciting naturally observed and diverse errors in responses of GPT-4 and Llama 2 70B annotated by experts. We use ReaLMistake to evaluate error detectors based on 12 LLMs. Our findings show: 1) Top LLMs like GPT-4 and Claude 3 detect errors made by LLMs at very low recall, and all LLM-based error detectors perform much worse than humans. 2) Explanations by LLM-based error detectors lack reliability. 3) LLMs-based error detection is sensitive to small changes in prompts but remains challenging to improve. 4) Popular approaches to improving LLMs, including self-consistency and majority vote, do not improve the error detection performance. Our benchmark and code are provided at https://github.com/psunlpgroup/ReaLMistake.

Detecting out-of-distribution (OOD) data is a critical challenge in machine learning due to model overconfidence, often without awareness of their epistemological limits. We hypothesize that ``neural collapse'', a phenomenon affecting in-distribution data for models trained beyond loss convergence, also influences OOD data. To benefit from this interplay, we introduce NECO, a novel post-hoc method for OOD detection, which leverages the geometric properties of ``neural collapse'' and of principal component spaces to identify OOD data. Our extensive experiments demonstrate that NECO achieves state-of-the-art results on both small and large-scale OOD detection tasks while exhibiting strong generalization capabilities across different network architectures. Furthermore, we provide a theoretical explanation for the effectiveness of our method in OOD detection. Code is available at https://gitlab.com/drti/neco

A distribution inference attack aims to infer statistical properties of data used to train machine learning models. These attacks are sometimes surprisingly potent, but the factors that impact distribution inference risk are not well understood and demonstrated attacks often rely on strong and unrealistic assumptions such as full knowledge of training environments even in supposedly black-box threat scenarios. To improve understanding of distribution inference risks, we develop a new black-box attack that even outperforms the best known white-box attack in most settings. Using this new attack, we evaluate distribution inference risk while relaxing a variety of assumptions about the adversary's knowledge under black-box access, like known model architectures and label-only access. Finally, we evaluate the effectiveness of previously proposed defenses and introduce new defenses. We find that although noise-based defenses appear to be ineffective, a simple re-sampling defense can be highly effective. Code is available at https://github.com/iamgroot42/dissecting_distribution_inference

The Kov\'ats Retention index (RI) is a quantity measured using gas chromatography and commonly used in the identification of chemical structures. Creating libraries of observed RI values is a laborious task, so we explore the use of a deep neural network for predicting RI values from structure for standard semipolar columns. This network generated predictions with a mean absolute error of 15.1 and, in a quantification of the tail of the error distribution, a 95th percentile absolute error of 46.5. Because of the Artificial Intelligence Retention Indices (AIRI) network's accuracy, it was used to predict RI values for the NIST EI-MS spectral libraries. These RI values are used to improve chemical identification methods and the quality of the library. Estimating uncertainty is an important practical need when using prediction models. To quantify the uncertainty of our network for each individual prediction, we used the outputs of an ensemble of 8 networks to calculate a predicted standard deviation for each RI value prediction. This predicted standard deviation was corrected to follow the error between observed and predicted RI values. The Z scores using these predicted standard deviations had a standard deviation of 1.52 and a 95th percentile absolute Z score corresponding to a mean RI value of 42.6.

Using unlabeled data to regularize the machine learning models has demonstrated promise for improving safety and reliability in detecting out-of-distribution (OOD) data. Harnessing the power of unlabeled in-the-wild data is non-trivial due to the heterogeneity of both in-distribution (ID) and OOD data. This lack of a clean set of OOD samples poses significant challenges in learning an optimal OOD classifier. Currently, there is a lack of research on formally understanding how unlabeled data helps OOD detection. This paper bridges the gap by introducing a new learning framework SAL (Separate And Learn) that offers both strong theoretical guarantees and empirical effectiveness. The framework separates candidate outliers from the unlabeled data and then trains an OOD classifier using the candidate outliers and the labeled ID data. Theoretically, we provide rigorous error bounds from the lens of separability and learnability, formally justifying the two components in our algorithm. Our theory shows that SAL can separate the candidate outliers with small error rates, which leads to a generalization guarantee for the learned OOD classifier. Empirically, SAL achieves state-of-the-art performance on common benchmarks, reinforcing our theoretical insights. Code is publicly available at https://github.com/deeplearning-wisc/sal.

This paper studies the prediction of a target z from a pair of random variables (x,y), where the ground-truth predictor is additive E[z mid x,y] = f_star(x) +g_{star}(y). We study the performance of empirical risk minimization (ERM) over functions f+g, f in F and g in G, fit on a given training distribution, but evaluated on a test distribution which exhibits covariate shift. We show that, when the class F is "simpler" than G (measured, e.g., in terms of its metric entropy), our predictor is more resilient to heterogenous covariate shifts in which the shift in x is much greater than that in y. These results rely on a novel H\"older style inequality for the Dudley integral which may be of independent interest. Moreover, we corroborate our theoretical findings with experiments demonstrating improved resilience to shifts in "simpler" features across numerous domains.

We show via a combination of mathematical arguments and empirical evidence that data distributions sampled from diffusion models satisfy a Concentration of Measure Property saying that any Lipschitz 1-dimensional projection of a random vector is not too far from its mean with high probability. This implies that such models are quite restrictive and gives an explanation for a fact previously observed in the literature that conventional diffusion models cannot capture "heavy-tailed" data (i.e. data x for which the norm |x|_2 does not possess a sub-Gaussian tail) well. We then proceed to train a generalized linear model using stochastic gradient descent (SGD) on the diffusion-generated data for a multiclass classification task and observe empirically that a Gaussian universality result holds for the test error. In other words, the test error depends only on the first and second order statistics of the diffusion-generated data in the linear setting. Results of such forms are desirable because they allow one to assume the data itself is Gaussian for analyzing performance of the trained classifier. Finally, we note that current approaches to proving universality do not apply to this case as the covariance matrices of the data tend to have vanishing minimum singular values for the diffusion-generated data, while the current proofs assume that this is not the case (see Subsection 3.4 for more details). This leaves extending previous mathematical universality results as an intriguing open question.

When facing data with imbalanced classes or groups, practitioners follow an intriguing strategy to achieve best results. They throw away examples until the classes or groups are balanced in size, and then perform empirical risk minimization on the reduced training set. This opposes common wisdom in learning theory, where the expected error is supposed to decrease as the dataset grows in size. In this work, we leverage extreme value theory to address this apparent contradiction. Our results show that the tails of the data distribution play an important role in determining the worst-group-accuracy of linear classifiers. When learning on data with heavy tails, throwing away data restores the geometric symmetry of the resulting classifier, and therefore improves its worst-group generalization.

We study the problem of detecting the correlation between two Gaussian databases XinR^{ntimes d} and Y^{ntimes d}, each composed of n users with d features. This problem is relevant in the analysis of social media, computational biology, etc. We formulate this as a hypothesis testing problem: under the null hypothesis, these two databases are statistically independent. Under the alternative, however, there exists an unknown permutation sigma over the set of n users (or, row permutation), such that X is rho-correlated with Y^sigma, a permuted version of Y. We determine sharp thresholds at which optimal testing exhibits a phase transition, depending on the asymptotic regime of n and d. Specifically, we prove that if rho^2dto0, as dtoinfty, then weak detection (performing slightly better than random guessing) is statistically impossible, irrespectively of the value of n. This compliments the performance of a simple test that thresholds the sum all entries of X^TY. Furthermore, when d is fixed, we prove that strong detection (vanishing error probability) is impossible for any rho<rho^star, where rho^star is an explicit function of d, while weak detection is again impossible as long as rho^2dto0. These results close significant gaps in current recent related studies.

Understanding when the noise in stochastic gradient descent (SGD) affects generalization of deep neural networks remains a challenge, complicated by the fact that networks can operate in distinct training regimes. Here we study how the magnitude of this noise T affects performance as the size of the training set P and the scale of initialization alpha are varied. For gradient descent, alpha is a key parameter that controls if the network is `lazy'(alphagg1) or instead learns features (alphall1). For classification of MNIST and CIFAR10 images, our central results are: (i) obtaining phase diagrams for performance in the (alpha,T) plane. They show that SGD noise can be detrimental or instead useful depending on the training regime. Moreover, although increasing T or decreasing alpha both allow the net to escape the lazy regime, these changes can have opposite effects on performance. (ii) Most importantly, we find that the characteristic temperature T_c where the noise of SGD starts affecting the trained model (and eventually performance) is a power law of P. We relate this finding with the observation that key dynamical quantities, such as the total variation of weights during training, depend on both T and P as power laws. These results indicate that a key effect of SGD noise occurs late in training by affecting the stopping process whereby all data are fitted. Indeed, we argue that due to SGD noise, nets must develop a stronger `signal', i.e. larger informative weights, to fit the data, leading to a longer training time. A stronger signal and a longer training time are also required when the size of the training set P increases. We confirm these views in the perceptron model, where signal and noise can be precisely measured. Interestingly, exponents characterizing the effect of SGD depend on the density of data near the decision boundary, as we explain.

Making statements about the performance of trained models on tasks involving new data is one of the primary goals of machine learning, i.e., to understand the generalization power of a model. Various capacity measures try to capture this ability, but usually fall short in explaining important characteristics of models that we observe in practice. In this study, we propose the local effective dimension as a capacity measure which seems to correlate well with generalization error on standard data sets. Importantly, we prove that the local effective dimension bounds the generalization error and discuss the aptness of this capacity measure for machine learning models.

We present an accelerated algorithm for hierarchical density based clustering. Our new algorithm improves upon HDBSCAN*, which itself provided a significant qualitative improvement over the popular DBSCAN algorithm. The accelerated HDBSCAN* algorithm provides comparable performance to DBSCAN, while supporting variable density clusters, and eliminating the need for the difficult to tune distance scale parameter. This makes accelerated HDBSCAN* the default choice for density based clustering. Library available at: https://github.com/scikit-learn-contrib/hdbscan

Receiver Operating Characteristic (ROC) and Precision-Recall (PR) curves are fundamental tools for evaluating machine learning classifiers, offering detailed insights into the trade-offs between true positive rate vs. false positive rate (ROC) or precision vs. recall (PR). However, in Federated Learning (FL) scenarios, where data is distributed across multiple clients, computing these curves is challenging due to privacy and communication constraints. Specifically, the server cannot access raw prediction scores and class labels, which are used to compute the ROC and PR curves in a centralized setting. In this paper, we propose a novel method for approximating ROC and PR curves in a federated setting by estimating quantiles of the prediction score distribution under distributed differential privacy. We provide theoretical bounds on the Area Error (AE) between the true and estimated curves, demonstrating the trade-offs between approximation accuracy, privacy, and communication cost. Empirical results on real-world datasets demonstrate that our method achieves high approximation accuracy with minimal communication and strong privacy guarantees, making it practical for privacy-preserving model evaluation in federated systems.

The reduced basis method is a model reduction technique yielding substantial savings of computational time when a solution to a parametrized equation has to be computed for many values of the parameter. Certification of the approximation is possible by means of an a posteriori error bound. Under appropriate assumptions, this error bound is computed with an algorithm of complexity independent of the size of the full problem. In practice, the evaluation of the error bound can become very sensitive to round-off errors. We propose herein an explanation of this fact. A first remedy has been proposed in [F. Casenave, Accurate a posteriori error evaluation in the reduced basis method. C. R. Math. Acad. Sci. Paris 350 (2012) 539--542.]. Herein, we improve this remedy by proposing a new approximation of the error bound using the Empirical Interpolation Method (EIM). This method achieves higher levels of accuracy and requires potentially less precomputations than the usual formula. A version of the EIM stabilized with respect to round-off errors is also derived. The method is illustrated on a simple one-dimensional diffusion problem and a three-dimensional acoustic scattering problem solved by a boundary element method.

Critical Error Detection (CED) in machine translation aims to determine whether a translation is safe to use or contains unacceptable deviations in meaning. While the WMT21 English-German CED dataset provided the first benchmark, it is limited in scale, label balance, domain coverage, and temporal freshness. We present SynCED-EnDe, a new resource consisting of 1,000 gold-labeled and 8,000 silver-labeled sentence pairs, balanced 50/50 between error and non-error cases. SynCED-EnDe draws from diverse 2024-2025 sources (StackExchange, GOV.UK) and introduces explicit error subclasses, structured trigger flags, and fine-grained auxiliary judgments (obviousness, severity, localization complexity, contextual dependency, adequacy deviation). These enrichments enable systematic analyses of error risk and intricacy beyond binary detection. The dataset is permanently hosted on GitHub and Hugging Face, accompanied by documentation, annotation guidelines, and baseline scripts. Benchmark experiments with XLM-R and related encoders show substantial performance gains over WMT21 due to balanced labels and refined annotations. We envision SynCED-EnDe as a community resource to advance safe deployment of MT in information retrieval and conversational assistants, particularly in emerging contexts such as wearable AI devices.

Error slice discovery is crucial to diagnose and mitigate model errors. Current clustering or discrete attribute-based slice discovery methods face key limitations: 1) clustering results in incoherent slices, while assigning discrete attributes to slices leads to incomplete coverage of error patterns due to missing or insufficient attributes; 2) these methods lack complex reasoning, preventing them from fully explaining model biases; 3) they fail to integrate domain knowledge, limiting their usage in specialized fields \eg radiology. We propose\ladder (Language-Driven Discovery and Error Rectification), to address the limitations by: (1) leveraging the flexibility of natural language to address incompleteness, (2) employing LLM's latent domain knowledge and advanced reasoning to analyze sentences and derive testable hypotheses directly, identifying biased attributes, and form coherent error slices without clustering. Existing mitigation methods typically address only the worst-performing group, often amplifying errors in other subgroups. In contrast,\ladder generates pseudo attributes from the discovered hypotheses to mitigate errors across all biases without explicit attribute annotations or prior knowledge of bias. Rigorous evaluations on 6 datasets spanning natural and medical images -- comparing 200+ classifiers with diverse architectures, pretraining strategies, and LLMs -- show that\ladder consistently outperforms existing baselines in discovering and mitigating biases.

Gravitational waves from merging binary neutron stars carry characteristic information about their astrophysical properties, including masses and tidal deformabilities, that are needed to infer their radii. In this study, we use Bayesian inference to quantify the precision with which radius can inferred with upgrades in the current gravitational wave detectors and next-generation observatories such as the Einstein Telescope and Cosmic Explorer. We assign evidences for a set of plausible equations of state, which are then used as weights to obtain radius posteriors. We find that prior choices and the loudness of observed signals limit the precision and accuracy of inferred radii by current detectors. In contrast, next-generation observatories can resolve the radius precisely and accurately, across most of the mass range to within lesssim 5% for both soft and stiff equations of state. We also explore how the choice of the neutron star mass prior can influence the inferred masses and potentially affect radii measurements, finding that choosing an astrophysically motivated prior does not notably impact an individual neutron star's radius measurements.

Calibrating deep learning models to yield uncertainty-aware predictions is crucial as deep neural networks get increasingly deployed in safety-critical applications. While existing post-hoc calibration methods achieve impressive results on in-domain test datasets, they are limited by their inability to yield reliable uncertainty estimates in domain-shift and out-of-domain (OOD) scenarios. We aim to bridge this gap by proposing DAC, an accuracy-preserving as well as Density-Aware Calibration method based on k-nearest-neighbors (KNN). In contrast to existing post-hoc methods, we utilize hidden layers of classifiers as a source for uncertainty-related information and study their importance. We show that DAC is a generic method that can readily be combined with state-of-the-art post-hoc methods. DAC boosts the robustness of calibration performance in domain-shift and OOD, while maintaining excellent in-domain predictive uncertainty estimates. We demonstrate that DAC leads to consistently better calibration across a large number of model architectures, datasets, and metrics. Additionally, we show that DAC improves calibration substantially on recent large-scale neural networks pre-trained on vast amounts of data.

Context. Cosmic voids are vast underdense regions in the cosmic web that encode crucial information about structure formation, the composition of the Universe, and its expansion history. Due to their lower density, these regions are less affected by non-linear gravitational dynamics, making them suitable candidates for analysis using semi-analytic methods. Aims. We assess the accuracy of the PINOCCHIO code, a fast tool for generating dark matter halo catalogs based on Lagrangian Perturbation Theory, in modeling the statistical properties of cosmic voids. We validate this approach by comparing the resulting void statistics measured from PINOCCHIO to those obtained from N-body simulations. Methods. We generate a set of simulations using PINOCCHIO and OpenGADGET3, assuming a fiducial cosmology and varying the resolution. For a given resolution, the simulations share the same initial conditions between the different simulation codes. Snapshots are saved at multiple redshifts for each simulation and post-processed using the watershed void finder VIDE to identify cosmic voids. For each simulation code, we measure the following statistics: void size function, void ellipticity function, core density function, and the void radial density profile. We use these statistics to quantify the accuracy of PINOCCHIO relative to OpenGADGET3 in the context of cosmic voids. Results. We find agreement for all void statistics at better than 2{\sigma} between PINOCCHIO and OpenGADGET3, with no systematic difference in redshift trends. This demonstrates that the PINOCCHIO code can reliably produce void statistics with high computational efficiency compared to full N-body simulations.

Verifying the provenance of content is crucial to the function of many organizations, e.g., educational institutions, social media platforms, firms, etc. This problem is becoming increasingly difficult as text generated by Large Language Models (LLMs) becomes almost indistinguishable from human-generated content. In addition, many institutions utilize in-house LLMs and want to ensure that external, non-sanctioned LLMs do not produce content within the institution. In this paper, we answer the following question: Given a piece of text, can we identify whether it was produced by LLM A or B (where B can be a human)? We model LLM-generated text as a sequential stochastic process with complete dependence on history and design zero-shot statistical tests to distinguish between (i) the text generated by two different sets of LLMs A (in-house) and B (non-sanctioned) and also (ii) LLM-generated and human-generated texts. We prove that the type I and type II errors for our tests decrease exponentially in the text length. In designing our tests, we derive concentration inequalities on the difference between log-perplexity and the average entropy of the string under A. Specifically, for a given string, we demonstrate that if the string is generated by A, the log-perplexity of the string under A converges to the average entropy of the string under A, except with an exponentially small probability in string length. We also show that if B generates the text, except with an exponentially small probability in string length, the log-perplexity of the string under A converges to the average cross-entropy of B and A. Lastly, we present preliminary experimental results to support our theoretical results. By enabling guaranteed (with high probability) finding of the origin of harmful LLM-generated text with arbitrary size, we can help combat misinformation.

Many real-world scenarios in which DNN-based recognition systems are deployed have inherently fine-grained attributes (e.g., bird-species recognition, medical image classification). In addition to achieving reliable accuracy, a critical subtask for these models is to detect Out-of-distribution (OOD) inputs. Given the nature of the deployment environment, one may expect such OOD inputs to also be fine-grained w.r.t. the known classes (e.g., a novel bird species), which are thus extremely difficult to identify. Unfortunately, OOD detection in fine-grained scenarios remains largely underexplored. In this work, we aim to fill this gap by first carefully constructing four large-scale fine-grained test environments, in which existing methods are shown to have difficulties. Particularly, we find that even explicitly incorporating a diverse set of auxiliary outlier data during training does not provide sufficient coverage over the broad region where fine-grained OOD samples locate. We then propose Mixture Outlier Exposure (MixOE), which mixes ID data and training outliers to expand the coverage of different OOD granularities, and trains the model such that the prediction confidence linearly decays as the input transitions from ID to OOD. Extensive experiments and analyses demonstrate the effectiveness of MixOE for building up OOD detector in fine-grained environments. The code is available at https://github.com/zjysteven/MixOE.

Semi-Supervised Learning (SSL) under class distribution mismatch aims to tackle a challenging problem wherein unlabeled data contain lots of unknown categories unseen in the labeled ones. In such mismatch scenarios, traditional SSL suffers severe performance damage due to the harmful invasion of the instances with unknown categories into the target classifier. In this study, by strict mathematical reasoning, we reveal that the SSL error under class distribution mismatch is composed of pseudo-labeling error and invasion error, both of which jointly bound the SSL population risk. To alleviate the SSL error, we propose a robust SSL framework called Weight-Aware Distillation (WAD) that, by weights, selectively transfers knowledge beneficial to the target task from unsupervised contrastive representation to the target classifier. Specifically, WAD captures adaptive weights and high-quality pseudo labels to target instances by exploring point mutual information (PMI) in representation space to maximize the role of unlabeled data and filter unknown categories. Theoretically, we prove that WAD has a tight upper bound of population risk under class distribution mismatch. Experimentally, extensive results demonstrate that WAD outperforms five state-of-the-art SSL approaches and one standard baseline on two benchmark datasets, CIFAR10 and CIFAR100, and an artificial cross-dataset. The code is available at https://github.com/RUC-DWBI-ML/research/tree/main/WAD-master.

Modern neural networks are known to give overconfident prediction for out-of-distribution inputs when deployed in the open world. It is common practice to leverage a surrogate outlier dataset to regularize the model during training, and recent studies emphasize the role of uncertainty in designing the sampling strategy for outlier dataset. However, the OOD samples selected solely based on predictive uncertainty can be biased towards certain types, which may fail to capture the full outlier distribution. In this work, we empirically show that diversity is critical in sampling outliers for OOD detection performance. Motivated by the observation, we propose a straightforward and novel sampling strategy named DOS (Diverse Outlier Sampling) to select diverse and informative outliers. Specifically, we cluster the normalized features at each iteration, and the most informative outlier from each cluster is selected for model training with absent category loss. With DOS, the sampled outliers efficiently shape a globally compact decision boundary between ID and OOD data. Extensive experiments demonstrate the superiority of DOS, reducing the average FPR95 by up to 25.79% on CIFAR-100 with TI-300K.

Uncertainty estimation is an essential and heavily-studied component for the reliable application of semantic segmentation methods. While various studies exist claiming methodological advances on the one hand, and successful application on the other hand, the field is currently hampered by a gap between theory and practice leaving fundamental questions unanswered: Can data-related and model-related uncertainty really be separated in practice? Which components of an uncertainty method are essential for real-world performance? Which uncertainty method works well for which application? In this work, we link this research gap to a lack of systematic and comprehensive evaluation of uncertainty methods. Specifically, we identify three key pitfalls in current literature and present an evaluation framework that bridges the research gap by providing 1) a controlled environment for studying data ambiguities as well as distribution shifts, 2) systematic ablations of relevant method components, and 3) test-beds for the five predominant uncertainty applications: OoD-detection, active learning, failure detection, calibration, and ambiguity modeling. Empirical results on simulated as well as real-world data demonstrate how the proposed framework is able to answer the predominant questions in the field revealing for instance that 1) separation of uncertainty types works on simulated data but does not necessarily translate to real-world data, 2) aggregation of scores is a crucial but currently neglected component of uncertainty methods, 3) While ensembles are performing most robustly across the different downstream tasks and settings, test-time augmentation often constitutes a light-weight alternative. Code is at: https://github.com/IML-DKFZ/values

Reliable probability estimation is of crucial importance in many real-world applications where there is inherent (aleatoric) uncertainty. Probability-estimation models are trained on observed outcomes (e.g. whether it has rained or not, or whether a patient has died or not), because the ground-truth probabilities of the events of interest are typically unknown. The problem is therefore analogous to binary classification, with the difference that the objective is to estimate probabilities rather than predicting the specific outcome. This work investigates probability estimation from high-dimensional data using deep neural networks. There exist several methods to improve the probabilities generated by these models but they mostly focus on model (epistemic) uncertainty. For problems with inherent uncertainty, it is challenging to evaluate performance without access to ground-truth probabilities. To address this, we build a synthetic dataset to study and compare different computable metrics. We evaluate existing methods on the synthetic data as well as on three real-world probability estimation tasks, all of which involve inherent uncertainty: precipitation forecasting from radar images, predicting cancer patient survival from histopathology images, and predicting car crashes from dashcam videos. We also give a theoretical analysis of a model for high-dimensional probability estimation which reproduces several of the phenomena evinced in our experiments. Finally, we propose a new method for probability estimation using neural networks, which modifies the training process to promote output probabilities that are consistent with empirical probabilities computed from the data. The method outperforms existing approaches on most metrics on the simulated as well as real-world data.

When deploying machine learning models in high-stakes real-world environments such as health care, it is crucial to accurately assess the uncertainty concerning a model's prediction on abnormal inputs. However, there is a scarcity of literature analyzing this problem on medical data, especially on mixed-type tabular data such as Electronic Health Records. We close this gap by presenting a series of tests including a large variety of contemporary uncertainty estimation techniques, in order to determine whether they are able to identify out-of-distribution (OOD) patients. In contrast to previous work, we design tests on realistic and clinically relevant OOD groups, and run experiments on real-world medical data. We find that almost all techniques fail to achieve convincing results, partly disagreeing with earlier findings.

Large-scale data collection is essential for developing personalized training data, mitigating the shortage of training data, and fine-tuning specialized models. However, creating high-quality datasets quickly and accurately remains a challenge due to annotation errors, the substantial time and costs associated with human labor. To address these issues, we propose Automatic Dataset Construction (ADC), an innovative methodology that automates dataset creation with negligible cost and high efficiency. Taking the image classification task as a starting point, ADC leverages LLMs for the detailed class design and code generation to collect relevant samples via search engines, significantly reducing the need for manual annotation and speeding up the data generation process. Despite these advantages, ADC also encounters real-world challenges such as label errors (label noise) and imbalanced data distributions (label bias). We provide open-source software that incorporates existing methods for label error detection, robust learning under noisy and biased data, ensuring a higher-quality training data and more robust model training procedure. Furthermore, we design three benchmark datasets focused on label noise detection, label noise learning, and class-imbalanced learning. These datasets are vital because there are few existing datasets specifically for label noise detection, despite its importance. Finally, we evaluate the performance of existing popular methods on these datasets, thereby facilitating further research in the field.

This paper presents insights from evaluating 16 frontier large language models (LLMs) on the WebApp1K benchmark, a test suite designed to assess the ability of LLMs to generate web application code. The results reveal that while all models possess similar underlying knowledge, their performance is differentiated by the frequency of mistakes they make. By analyzing lines of code (LOC) and failure distributions, we find that writing correct code is more complex than generating incorrect code. Furthermore, prompt engineering shows limited efficacy in reducing errors beyond specific cases. These findings suggest that further advancements in coding LLM should emphasize on model reliability and mistake minimization.

Text-to-SQL, which involves translating natural language into Structured Query Language (SQL), is crucial for enabling broad access to structured databases without expert knowledge. However, designing models for such tasks is challenging due to numerous factors, including the presence of 'noise,' such as ambiguous questions and syntactical errors. This study provides an in-depth analysis of the distribution and types of noise in the widely used BIRD-Bench benchmark and the impact of noise on models. While BIRD-Bench was created to model dirty and noisy database values, it was not created to contain noise and errors in the questions and gold queries. We found that noise in questions and gold queries are prevalent in the dataset, with varying amounts across domains, and with an uneven distribution between noise types. The presence of incorrect gold SQL queries, which then generate incorrect gold answers, has a significant impact on the benchmark's reliability. Surprisingly, when evaluating models on corrected SQL queries, zero-shot baselines surpassed the performance of state-of-the-art prompting methods. We conclude that informative noise labels and reliable benchmarks are crucial to developing new Text-to-SQL methods that can handle varying types of noise. All datasets, annotations, and code are available at https://github.com/niklaswretblad/the-effects-of-noise-in-text-to-SQL.

This paper describes our 3^{rd} place submission in the AVeriTeC shared task in which we attempted to address the challenge of fact-checking with evidence retrieved in the wild using a simple scheme of Retrieval-Augmented Generation (RAG) designed for the task, leveraging the predictive power of Large Language Models. We release our codebase and explain its two modules - the Retriever and the Evidence & Label generator - in detail, justifying their features such as MMR-reranking and Likert-scale confidence estimation. We evaluate our solution on AVeriTeC dev and test set and interpret the results, picking the GPT-4o as the most appropriate model for our pipeline at the time of our publication, with Llama 3.1 70B being a promising open-source alternative. We perform an empirical error analysis to see that faults in our predictions often coincide with noise in the data or ambiguous fact-checks, provoking further research and data augmentation.

Purpose: To evaluate the performance of an automated deep learning method in detecting ascites and subsequently quantifying its volume in patients with liver cirrhosis and ovarian cancer. Materials and Methods: This retrospective study included contrast-enhanced and non-contrast abdominal-pelvic CT scans of patients with cirrhotic ascites and patients with ovarian cancer from two institutions, National Institutes of Health (NIH) and University of Wisconsin (UofW). The model, trained on The Cancer Genome Atlas Ovarian Cancer dataset (mean age, 60 years +/- 11 [s.d.]; 143 female), was tested on two internal (NIH-LC and NIH-OV) and one external dataset (UofW-LC). Its performance was measured by the Dice coefficient, standard deviations, and 95% confidence intervals, focusing on ascites volume in the peritoneal cavity. Results: On NIH-LC (25 patients; mean age, 59 years +/- 14 [s.d.]; 14 male) and NIH-OV (166 patients; mean age, 65 years +/- 9 [s.d.]; all female), the model achieved Dice scores of 0.855 +/- 0.061 (CI: 0.831-0.878) and 0.826 +/- 0.153 (CI: 0.764-0.887), with median volume estimation errors of 19.6% (IQR: 13.2-29.0) and 5.3% (IQR: 2.4-9.7) respectively. On UofW-LC (124 patients; mean age, 46 years +/- 12 [s.d.]; 73 female), the model had a Dice score of 0.830 +/- 0.107 (CI: 0.798-0.863) and median volume estimation error of 9.7% (IQR: 4.5-15.1). The model showed strong agreement with expert assessments, with r^2 values of 0.79, 0.98, and 0.97 across the test sets. Conclusion: The proposed deep learning method performed well in segmenting and quantifying the volume of ascites in concordance with expert radiologist assessments.

We perform an average case analysis of the generalization dynamics of large neural networks trained using gradient descent. We study the practically-relevant "high-dimensional" regime where the number of free parameters in the network is on the order of or even larger than the number of examples in the dataset. Using random matrix theory and exact solutions in linear models, we derive the generalization error and training error dynamics of learning and analyze how they depend on the dimensionality of data and signal to noise ratio of the learning problem. We find that the dynamics of gradient descent learning naturally protect against overtraining and overfitting in large networks. Overtraining is worst at intermediate network sizes, when the effective number of free parameters equals the number of samples, and thus can be reduced by making a network smaller or larger. Additionally, in the high-dimensional regime, low generalization error requires starting with small initial weights. We then turn to non-linear neural networks, and show that making networks very large does not harm their generalization performance. On the contrary, it can in fact reduce overtraining, even without early stopping or regularization of any sort. We identify two novel phenomena underlying this behavior in overcomplete models: first, there is a frozen subspace of the weights in which no learning occurs under gradient descent; and second, the statistical properties of the high-dimensional regime yield better-conditioned input correlations which protect against overtraining. We demonstrate that naive application of worst-case theories such as Rademacher complexity are inaccurate in predicting the generalization performance of deep neural networks, and derive an alternative bound which incorporates the frozen subspace and conditioning effects and qualitatively matches the behavior observed in simulation.

When deploying large language models (LLMs), it is important to ensure that these models are not only capable, but also reliable. Many benchmarks have been created to track LLMs' growing capabilities, however there has been no similar focus on measuring their reliability. To understand the potential ramifications of this gap, we investigate how well current benchmarks quantify model reliability. We find that pervasive label errors can compromise these evaluations, obscuring lingering model failures and hiding unreliable behavior. Motivated by this gap in the evaluation of reliability, we then propose the concept of so-called platinum benchmarks, i.e., benchmarks carefully curated to minimize label errors and ambiguity. As a first attempt at constructing such benchmarks, we revise examples from fifteen existing popular benchmarks. We evaluate a wide range of models on these platinum benchmarks and find that, indeed, frontier LLMs still exhibit failures on simple tasks such as elementary-level math word problems. Analyzing these failures further reveals previously unidentified patterns of problems on which frontier models consistently struggle. We provide code at https://github.com/MadryLab/platinum-benchmarks

Recent observations by the James Webb Space Telescope have revealed massive galaxies at very high redshift (zsimeq 7-15). The question of whether the existence of such galaxies is expected in the corresponding JWST surveys has received a lot of attention, though the answer straddles areas of cosmology and complex astrophysical details of high-redshift galaxy formation. The growth rate of density fluctuations determines the amplitude of overdensities that collapse to form galaxies. Late-time modifications of growth, combined with measurements at both zsim 1 from large-scale structure and zsim 1000 from the cosmic microwave background, affect the predictions for the abundance of first galaxies in the universe. In this paper, we point out that the late-time growth rate of structure affects the statistical significance of high-redshift, high-mass objects very weakly. Consequently, if the existence and abundance of these objects are confirmed to be unexpected, the variations in the late-time growth history are unlikely to explain these anomalies.

Despite the recent advances in the field of computational Schr\"odinger Bridges (SB), most existing SB solvers are still heavy-weighted and require complex optimization of several neural networks. It turns out that there is no principal solver which plays the role of simple-yet-effective baseline for SB just like, e.g., k-means method in clustering, logistic regression in classification or Sinkhorn algorithm in discrete optimal transport. We address this issue and propose a novel fast and simple SB solver. Our development is a smart combination of two ideas which recently appeared in the field: (a) parameterization of the Schr\"odinger potentials with sum-exp quadratic functions and (b) viewing the log-Schr\"odinger potentials as the energy functions. We show that combined together these ideas yield a lightweight, simulation-free and theoretically justified SB solver with a simple straightforward optimization objective. As a result, it allows solving SB in moderate dimensions in a matter of minutes on CPU without a painful hyperparameter selection. Our light solver resembles the Gaussian mixture model which is widely used for density estimation. Inspired by this similarity, we also prove an important theoretical result showing that our light solver is a universal approximator of SBs. Furthemore, we conduct the analysis of the generalization error of our light solver. The code for our solver can be found at https://github.com/ngushchin/LightSB

Yes. SE data can have "smoother" boundaries between classes (compared to traditional AI data sets). To be more precise, the magnitude of the second derivative of the loss function found in SE data is typically much smaller. A new hyper-parameter optimizer, called SMOOTHIE, can exploit this idiosyncrasy of SE data. We compare SMOOTHIE and a state-of-the-art AI hyper-parameter optimizer on three tasks: (a) GitHub issue lifetime prediction (b) detecting static code warnings false alarm; (c) defect prediction. For completeness, we also show experiments on some standard AI datasets. SMOOTHIE runs faster and predicts better on the SE data--but ties on non-SE data with the AI tool. Hence we conclude that SE data can be different to other kinds of data; and those differences mean that we should use different kinds of algorithms for our data. To support open science and other researchers working in this area, all our scripts and datasets are available on-line at https://github.com/yrahul3910/smoothness-hpo/.

We study the problem of learning a single neuron with respect to the L_2^2-loss in the presence of adversarial label noise. We give an efficient algorithm that, for a broad family of activations including ReLUs, approximates the optimal L_2^2-error within a constant factor. Our algorithm applies under much milder distributional assumptions compared to prior work. The key ingredient enabling our results is a novel connection to local error bounds from optimization theory.

Large Language Models (LLMs) have emerged as a milestone in artificial intelligence, and their performance can improve as the model size increases. However, this scaling brings great challenges to training and inference efficiency, particularly for deploying LLMs in resource-constrained environments, and the scaling trend is becoming increasingly unsustainable. This paper introduces the concept of ``capacity density'' as a new metric to evaluate the quality of the LLMs across different scales and describes the trend of LLMs in terms of both effectiveness and efficiency. To calculate the capacity density of a given target LLM, we first introduce a set of reference models and develop a scaling law to predict the downstream performance of these reference models based on their parameter sizes. We then define the effective parameter size of the target LLM as the parameter size required by a reference model to achieve equivalent performance, and formalize the capacity density as the ratio of the effective parameter size to the actual parameter size of the target LLM. Capacity density provides a unified framework for assessing both model effectiveness and efficiency. Our further analysis of recent open-source base LLMs reveals an empirical law (the densing law)that the capacity density of LLMs grows exponentially over time. More specifically, using some widely used benchmarks for evaluation, the capacity density of LLMs doubles approximately every three months. The law provides new perspectives to guide future LLM development, emphasizing the importance of improving capacity density to achieve optimal results with minimal computational overhead.

Reliable out-of-distribution (OOD) detection is fundamental to implementing safer modern machine learning (ML) systems. In this paper, we introduce Igeood, an effective method for detecting OOD samples. Igeood applies to any pre-trained neural network, works under various degrees of access to the ML model, does not require OOD samples or assumptions on the OOD data but can also benefit (if available) from OOD samples. By building on the geodesic (Fisher-Rao) distance between the underlying data distributions, our discriminator can combine confidence scores from the logits outputs and the learned features of a deep neural network. Empirically, we show that Igeood outperforms competing state-of-the-art methods on a variety of network architectures and datasets.

We introduce an algorithm where the individual bits representing the weights of a neural network are learned. This method allows training weights with integer values on arbitrary bit-depths and naturally uncovers sparse networks, without additional constraints or regularization techniques. We show better results than the standard training technique with fully connected networks and similar performance as compared to standard training for convolutional and residual networks. By training bits in a selective manner we found that the biggest contribution to achieving high accuracy is given by the first three most significant bits, while the rest provide an intrinsic regularization. As a consequence more than 90\% of a network can be used to store arbitrary codes without affecting its accuracy. These codes may be random noise, binary files or even the weights of previously trained networks.

Multi-agent systems (MAS) are increasingly capable of tackling complex real-world tasks, yet their reliance on inter-agent coordination, tool use, and long-horizon reasoning makes error recognition particularly challenging. Minor errors can propagate across agents, escalating into task failures while producing long, intertwined execution trajectories that impose significant costs for both human developers and automated systems to debug and analyze. Our key insight is that, despite surface differences in failure trajectories (e.g., logs), MAS errors often recur with similar structural patterns. This paper presents CORRECT, the first lightweight, training-free framework that leverages an online cache of distilled error schemata to recognize and transfer knowledge of failure structures across new requests. This cache-based reuse allows LLMs to perform targeted error localization at inference time, avoiding the need for expensive retraining while adapting to dynamic MAS deployments in subseconds. To support rigorous study in this domain, we also introduce CORRECT-Error, a large-scale dataset of over 2,000 annotated trajectories collected through a novel error-injection pipeline guided by real-world distributions, and further validated through human evaluation to ensure alignment with natural failure patterns. Experiments across seven diverse MAS applications show that CORRECT improves step-level error localization up to 19.8% over existing advances while at near-zero overhead, substantially narrowing the gap between automated and human-level error recognition.

Ensuring the reliability and safety of automated decision-making is crucial. It is well-known that data distribution shifts in machine learning can produce unreliable outcomes. This paper proposes a new approach for measuring the reliability of predictions under distribution shifts. We analyze how the outputs of a trained neural network change using clustering to measure distances between outputs and class centroids. We propose this distance as a metric to evaluate the confidence of predictions under distribution shifts. We assign each prediction to a cluster with centroid representing the mean softmax output for all correct predictions of a given class. We then define a safety threshold for a class as the smallest distance from an incorrect prediction to the given class centroid. We evaluate the approach on the MNIST and CIFAR-10 datasets using a Convolutional Neural Network and a Vision Transformer, respectively. The results show that our approach is consistent across these data sets and network models, and indicate that the proposed metric can offer an efficient way of determining when automated predictions are acceptable and when they should be deferred to human operators given a distribution shift.

Tests that cause spurious failures without any code changes, i.e., flaky tests, hamper regression testing, increase maintenance costs, may shadow real bugs, and decrease trust in tests. While the prevalence and importance of flakiness is well established, prior research focused on Java projects, thus raising the question of how the findings generalize. In order to provide a better understanding of the role of flakiness in software development beyond Java, we empirically study the prevalence, causes, and degree of flakiness within software written in Python, one of the currently most popular programming languages. For this, we sampled 22352 open source projects from the popular PyPI package index, and analyzed their 876186 test cases for flakiness. Our investigation suggests that flakiness is equally prevalent in Python as it is in Java. The reasons, however, are different: Order dependency is a much more dominant problem in Python, causing 59% of the 7571 flaky tests in our dataset. Another 28% were caused by test infrastructure problems, which represent a previously undocumented cause of flakiness. The remaining 13% can mostly be attributed to the use of network and randomness APIs by the projects, which is indicative of the type of software commonly written in Python. Our data also suggests that finding flaky tests requires more runs than are often done in the literature: A 95% confidence that a passing test case is not flaky on average would require 170 reruns.

The ability to detect unfamiliar or unexpected images is essential for safe deployment of computer vision systems. In the context of classification, the task of detecting images outside of a model's training domain is known as out-of-distribution (OOD) detection. While there has been a growing research interest in developing post-hoc OOD detection methods, there has been comparably little discussion around how these methods perform when the underlying classifier is not trained on a clean, carefully curated dataset. In this work, we take a closer look at 20 state-of-the-art OOD detection methods in the (more realistic) scenario where the labels used to train the underlying classifier are unreliable (e.g. crowd-sourced or web-scraped labels). Extensive experiments across different datasets, noise types & levels, architectures and checkpointing strategies provide insights into the effect of class label noise on OOD detection, and show that poor separation between incorrectly classified ID samples vs. OOD samples is an overlooked yet important limitation of existing methods. Code: https://github.com/glhr/ood-labelnoise

Large Language Models (LLMs) are being increasingly used in software engineering tasks, with an increased focus on bug report resolution over the past year. However, most proposed systems fail to properly handle uncertain or incorrect inputs and outputs. Existing LLM-based tools and coding agents respond to every issue and generate a patch for every case, even when the input is vague or their own output is incorrect. There are no mechanisms in place to abstain when confidence is low. This leads to unreliable behaviour, such as hallucinated code changes or responses based on vague issue reports. We introduce BouncerBench, a benchmark that evaluates whether LLM-based software agents can refuse to act when inputs are ill-defined or refuse to respond when their own outputs are likely to be incorrect. Unlike prior benchmarks that implicitly incentivize models to generate responses even when uncertain, BouncerBench aims to improve precision by targeting two overlooked failure points: (1) vague or underspecified issue descriptions in tickets and (2) logically or functionally incorrect code patches created by the system. It measures whether proposed systems can distinguish actionable issues from vague tickets and valid patches from untrustworthy ones. We also implement a basic input and output bouncer, evaluating how well current LLMs can abstain when needed. Our results show that most models fail to abstain from underspecified inputs or incorrect outputs. Hence, we conclude that there is significant room for improvement before LLMs can be trusted to make correct decisions and recommendations in real-world software engineering workflows. BouncerBench provides a first step toward evaluating and building more cautious, trustworthy code agents. The replication package, dataset, and leaderboard can be found at bouncerbench.com

Deep learning has recently achieved initial success in program analysis tasks such as bug detection. Lacking real bugs, most existing works construct training and test data by injecting synthetic bugs into correct programs. Despite achieving high test accuracy (e.g., 90%), the resulting bug detectors are found to be surprisingly unusable in practice, i.e., <10% precision when used to scan real software repositories. In this work, we argue that this massive performance difference is caused by a distribution shift, i.e., a fundamental mismatch between the real bug distribution and the synthetic bug distribution used to train and evaluate the detectors. To address this key challenge, we propose to train a bug detector in two phases, first on a synthetic bug distribution to adapt the model to the bug detection domain, and then on a real bug distribution to drive the model towards the real distribution. During these two phases, we leverage a multi-task hierarchy, focal loss, and contrastive learning to further boost performance. We evaluate our approach extensively on three widely studied bug types, for which we construct new datasets carefully designed to capture the real bug distribution. The results demonstrate that our approach is practically effective and successfully mitigates the distribution shift: our learned detectors are highly performant on both our test set and the latest version of open source repositories. Our code, datasets, and models are publicly available at https://github.com/eth-sri/learning-real-bug-detector.

We propose a new method to determine the shape of the gravitational potential of the dark matter (DM) halo of the Milky Way (MW) with the galactocentric tangential velocities of a sample of hypervelocity stars (HVSs). We compute the trajectories of different samples of HVSs in a MW where the baryon distribution is axisymmetric and the DM potential either is spherical or is spheroidal or triaxial with radial-dependent axis ratios. We determine the shape of the DM potential with the distribution of the latitudinal velocity |v_{vartheta}| in axisymmetric Galactic potentials, or with the distribution of |v_{vartheta}| and of a function bar v_{varphi} of the azimuthal velocity in non-axisymmetric Galactic potentials. We recover the correct shape of the DM potential by comparing the distribution of |v_{vartheta}| and bar v_{varphi} against the corresponding distributions of mock samples of HVSs that traveled in DM halos of different shapes. We use the largest possible sample of sim 800 HVSs of 4~M_odot ejected with the Hills mechanism at a rate sim 10^{-4} yr^{-1}, currently outgoing, and located at more than 10 kpc from the Galactic center. In our ideal case of galactocentric velocities with null uncertainties and no observational limitations, our method recovers the correct shape of the DM potential with a success rate Sgtrsim 89% in axisymmetric Galactic potentials, and S > 96% in the explored non-axisymmetric cases. The unsuccessful cases yield axis ratios of the DM potential that are off by pm 0.1. The success rate decreases with decreasing sample size: for example, for a spherical DM halo, S drops from sim 98% to sim 38% when the sample size decreases from sim 800 to sim 40 HVSs. A robust determination of the shape of the DM potential thus requires the measure of the galactocentric velocity of a few hundred genuine HVSs.

Much research in machine learning involves finding appropriate inductive biases (e.g. convolutional neural networks, momentum-based optimizers, transformers) to promote generalization on tasks. However, quantification of the amount of inductive bias associated with these architectures and hyperparameters has been limited. We propose a novel method for efficiently computing the inductive bias required for generalization on a task with a fixed training data budget; formally, this corresponds to the amount of information required to specify well-generalizing models within a specific hypothesis space of models. Our approach involves modeling the loss distribution of random hypotheses drawn from a hypothesis space to estimate the required inductive bias for a task relative to these hypotheses. Unlike prior work, our method provides a direct estimate of inductive bias without using bounds and is applicable to diverse hypothesis spaces. Moreover, we derive approximation error bounds for our estimation approach in terms of the number of sampled hypotheses. Consistent with prior results, our empirical results demonstrate that higher dimensional tasks require greater inductive bias. We show that relative to other expressive model classes, neural networks as a model class encode large amounts of inductive bias. Furthermore, our measure quantifies the relative difference in inductive bias between different neural network architectures. Our proposed inductive bias metric provides an information-theoretic interpretation of the benefits of specific model architectures for certain tasks and provides a quantitative guide to developing tasks requiring greater inductive bias, thereby encouraging the development of more powerful inductive biases.

Out-of-distribution (OOD) detection is a critical task for reliable predictions over text. Fine-tuning with pre-trained language models has been a de facto procedure to derive OOD detectors with respect to in-distribution (ID) data. Despite its common use, the understanding of the role of fine-tuning and its necessity for OOD detection is largely unexplored. In this paper, we raise the question: is fine-tuning necessary for OOD detection? We present a study investigating the efficacy of directly leveraging pre-trained language models for OOD detection, without any model fine-tuning on the ID data. We compare the approach with several competitive fine-tuning objectives, and offer new insights under various types of distributional shifts. Extensive evaluations on 8 diverse ID-OOD dataset pairs demonstrate near-perfect OOD detection performance (with 0% FPR95 in many cases), strongly outperforming its fine-tuned counterparts. We show that using distance-based detection methods, pre-trained language models are near-perfect OOD detectors when the distribution shift involves a domain change. Furthermore, we study the effect of fine-tuning on OOD detection and identify how to balance ID accuracy with OOD detection performance. Our code is publically available at https://github.com/Uppaal/lm-ood.

Large models training is plagued by the intense compute cost and limited hardware memory. A practical solution is low-precision representation but is troubled by loss in numerical accuracy and unstable training rendering the model less useful. We argue that low-precision floating points can perform well provided the error is properly compensated at the critical locations in the training process. We propose Collage which utilizes multi-component float representation in low-precision to accurately perform operations with numerical errors accounted. To understand the impact of imprecision to training, we propose a simple and novel metric which tracks the lost information during training as well as differentiates various precision strategies. Our method works with commonly used low-precision such as half-precision (16-bit floating points) and can be naturally extended to work with even lower precision such as 8-bit. Experimental results show that pre-training using Collage removes the requirement of using 32-bit floating-point copies of the model and attains similar/better training performance compared to (16, 32)-bit mixed-precision strategy, with up to 3.7times speedup and sim 15% to 23% less memory usage in practice.

As the probability (and thus perplexity) of a text is calculated based on the product of the probabilities of individual tokens, it may happen that one unlikely token significantly reduces the probability (i.e., increase the perplexity) of some otherwise highly probable input, while potentially representing a simple typographical error. Also, given that perplexity is a scalar value that refers to the entire input, information about the probability distribution within it is lost in the calculation (a relatively good text that has one unlikely token and another text in which each token is equally likely they can have the same perplexity value), especially for longer texts. As an alternative to scalar perplexity this research proposes a simple algorithm used to calculate vector values based on n-gram perplexities within the input. Such representations consider the previously mentioned aspects, and instead of a unique value, the relative perplexity of each text token is calculated, and these values are combined into a single vector representing the input.

We present MixtureVitae, an open-access pretraining corpus built to minimize legal risk while providing strong model performance. MixtureVitae follows a risk-mitigated sourcing strategy that combines public-domain and permissively licensed text (e.g., CC-BY/Apache) with carefully justified low-risk additions (e.g., government works and EU TDM-eligible sources), alongside targeted instruction, reasoning and synthetic data with documented provenance. We detail a transparent, multi-stage pipeline for license-aware filtering, safety and quality screening, and domain-aware mixing, and we release the dataset and curation recipes to support reproducible research. In controlled experiments using the open-sci-ref training protocol (fixed architectures at 130M/400M/1.3B/1.7B parameters; training budgets of 50B and 300B tokens), models trained on MixtureVitae consistently outperform other permissive datasets across a suite of standard benchmarks, and at the 1.7B/300B setting they surpass FineWeb-Edu and approach DCLM in the later stages of training. Performance is particularly strong on math/code and competitive on QA tasks. These results demonstrate that permissive-first, risk-mitigated data provides a practical and legally mitigated foundation for training capable LLMs, reducing reliance on indiscriminate web scraping without sacrificing competitiveness. Code: https://github.com/ontocord/mixturevitae

We give the first efficient algorithm for learning halfspaces in the testable learning model recently defined by Rubinfeld and Vasilyan (2023). In this model, a learner certifies that the accuracy of its output hypothesis is near optimal whenever the training set passes an associated test, and training sets drawn from some target distribution -- e.g., the Gaussian -- must pass the test. This model is more challenging than distribution-specific agnostic or Massart noise models where the learner is allowed to fail arbitrarily if the distributional assumption does not hold. We consider the setting where the target distribution is Gaussian (or more generally any strongly log-concave distribution) in d dimensions and the noise model is either Massart or adversarial (agnostic). For Massart noise, our tester-learner runs in polynomial time and outputs a hypothesis with (information-theoretically optimal) error opt + epsilon for any strongly log-concave target distribution. For adversarial noise, our tester-learner obtains error O(opt) + epsilon in polynomial time when the target distribution is Gaussian; for strongly log-concave distributions, we obtain O(opt) + epsilon in quasipolynomial time. Prior work on testable learning ignores the labels in the training set and checks that the empirical moments of the covariates are close to the moments of the base distribution. Here we develop new tests of independent interest that make critical use of the labels and combine them with the moment-matching approach of Gollakota et al. (2023). This enables us to simulate a variant of the algorithm of Diakonikolas et al. (2020) for learning noisy halfspaces using nonconvex SGD but in the testable learning setting.

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.

Machine learning models are routinely used to support decisions that affect individuals -- be it to screen a patient for a serious illness or to gauge their response to treatment. In these tasks, we are limited to learning models from datasets with noisy labels. In this paper, we study the instance-level impact of learning under label noise. We introduce a notion of regret for this regime, which measures the number of unforeseen mistakes due to noisy labels. We show that standard approaches to learning under label noise can return models that perform well at a population-level while subjecting individuals to a lottery of mistakes. We present a versatile approach to estimate the likelihood of mistakes at the individual-level from a noisy dataset by training models over plausible realizations of datasets without label noise. This is supported by a comprehensive empirical study of label noise in clinical prediction tasks. Our results reveal how failure to anticipate mistakes can compromise model reliability and adoption -- we demonstrate how we can address these challenges by anticipating and avoiding regretful decisions.

This paper proposes one of the first clinical applications of multimodal large language models (LLMs) as an assistant for radiologists to check errors in their reports. We created an evaluation dataset from two real-world radiology datasets (MIMIC-CXR and IU-Xray), with 1,000 subsampled reports each. A subset of original reports was modified to contain synthetic errors by introducing various type of mistakes. The evaluation contained two difficulty levels: SIMPLE for binary error-checking and COMPLEX for identifying error types. LLaVA (Large Language and Visual Assistant) variant models, including our instruction-tuned model, were used for the evaluation. Additionally, a domain expert evaluation was conducted on a small test set. At the SIMPLE level, the LLaVA v1.5 model outperformed other publicly available models. Instruction tuning significantly enhanced performance by 47.4% and 25.4% on MIMIC-CXR and IU-Xray data, respectively. The model also surpassed the domain experts accuracy in the MIMIC-CXR dataset by 1.67%. Notably, among the subsets (N=21) of the test set where a clinician did not achieve the correct conclusion, the LLaVA ensemble mode correctly identified 71.4% of these cases. This study marks a promising step toward utilizing multi-modal LLMs to enhance diagnostic accuracy in radiology. The ensemble model demonstrated comparable performance to clinicians, even capturing errors overlooked by humans. Nevertheless, future work is needed to improve the model ability to identify the types of inconsistency.

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.

Machine learning for time-series forecasting remains a key area of research. Despite successful application of many machine learning techniques, relating computational efficiency to forecast error remains an under-explored domain. This paper addresses this topic through a series of real-time experiments to quantify the relationship between computational cost and forecast error using meteorological nowcasting as an example use-case. We employ a variety of popular regression techniques (XGBoost, FC-MLP, Transformer, and LSTM) for multi-horizon, short-term forecasting of three variables (temperature, wind speed, and cloud cover) for multiple locations. During a 5-day live experiment, 4000 data sources were streamed for training and inferencing 144 models per hour. These models were parameterized to explore forecast error for two computational cost minimization methods: a novel auto-adaptive data reduction technique (Variance Horizon) and a performance-based concept drift-detection mechanism. Forecast error of all model variations were benchmarked in real-time against a state-of-the-art numerical weather prediction model. Performance was assessed using classical and novel evaluation metrics. Results indicate that using the Variance Horizon reduced computational usage by more than 50\%, while increasing between 0-15\% in error. Meanwhile, performance-based retraining reduced computational usage by up to 90\% while also improving forecast error by up to 10\%. Finally, the combination of both the Variance Horizon and performance-based retraining outperformed other model configurations by up to 99.7\% when considering error normalized to computational usage.

Applying a machine learning model for decision-making in the real world requires to distinguish what the model knows from what it does not. A critical factor in assessing the knowledge of a model is to quantify its predictive uncertainty. Predictive uncertainty is commonly measured by the entropy of the Bayesian model average (BMA) predictive distribution. Yet, the properness of this current measure of predictive uncertainty was recently questioned. We provide new insights regarding those limitations. Our analyses show that the current measure erroneously assumes that the BMA predictive distribution is equivalent to the predictive distribution of the true model that generated the dataset. Consequently, we introduce a theoretically grounded measure to overcome these limitations. We experimentally verify the benefits of our introduced measure of predictive uncertainty. We find that our introduced measure behaves more reasonably in controlled synthetic tasks. Moreover, our evaluations on ImageNet demonstrate that our introduced measure is advantageous in real-world applications utilizing predictive uncertainty.

Quantization is a technique for reducing deep neural networks (DNNs) training and inference times, which is crucial for training in resource constrained environments or applications where inference is time critical. State-of-the-art (SOTA) quantization approaches focus on post-training quantization, i.e., quantization of pre-trained DNNs for speeding up inference. While work on quantized training exists, most approaches require refinement in full precision (usually single precision) in the final training phase or enforce a global word length across the entire DNN. This leads to suboptimal assignments of bit-widths to layers and, consequently, suboptimal resource usage. In an attempt to overcome such limitations, we introduce AdaPT, a new fixed-point quantized sparsifying training strategy. AdaPT decides about precision switches between training epochs based on information theoretic conditions. The goal is to determine on a per-layer basis the lowest precision that causes no quantization-induced information loss while keeping the precision high enough such that future learning steps do not suffer from vanishing gradients. The benefits of the resulting fully quantized DNN are evaluated based on an analytical performance model which we develop. We illustrate that an average speedup of 1.27 compared to standard training in float32 with an average accuracy increase of 0.98% can be achieved for AlexNet/ResNet on CIFAR10/100 and we further demonstrate these AdaPT trained models achieve an average inference speedup of 2.33 with a model size reduction of 0.52.

We propose an approach to estimate the number of samples required for a model to reach a target performance. We find that the power law, the de facto principle to estimate model performance, leads to large error when using a small dataset (e.g., 5 samples per class) for extrapolation. This is because the log-performance error against the log-dataset size follows a nonlinear progression in the few-shot regime followed by a linear progression in the high-shot regime. We introduce a novel piecewise power law (PPL) that handles the two data regimes differently. To estimate the parameters of the PPL, we introduce a random forest regressor trained via meta learning that generalizes across classification/detection tasks, ResNet/ViT based architectures, and random/pre-trained initializations. The PPL improves the performance estimation on average by 37% across 16 classification and 33% across 10 detection datasets, compared to the power law. We further extend the PPL to provide a confidence bound and use it to limit the prediction horizon that reduces over-estimation of data by 76% on classification and 91% on detection datasets.

As with many other problems, real-world regression is plagued by the presence of noisy labels, an inevitable issue that demands our attention. Fortunately, much real-world data often exhibits an intrinsic property of continuously ordered correlations between labels and features, where data points with similar labels are also represented with closely related features. In response, we propose a novel approach named ConFrag, where we collectively model the regression data by transforming them into disjoint yet contrasting fragmentation pairs. This enables the training of more distinctive representations, enhancing the ability to select clean samples. Our ConFrag framework leverages a mixture of neighboring fragments to discern noisy labels through neighborhood agreement among expert feature extractors. We extensively perform experiments on six newly curated benchmark datasets of diverse domains, including age prediction, price prediction, and music production year estimation. We also introduce a metric called Error Residual Ratio (ERR) to better account for varying degrees of label noise. Our approach consistently outperforms fourteen state-of-the-art baselines, being robust against symmetric and random Gaussian label noise.

Semi-supervised learning is attracting blooming attention, due to its success in combining unlabeled data. To mitigate potentially incorrect pseudo labels, recent frameworks mostly set a fixed confidence threshold to discard uncertain samples. This practice ensures high-quality pseudo labels, but incurs a relatively low utilization of the whole unlabeled set. In this work, our key insight is that these uncertain samples can be turned into certain ones, as long as the confusion classes for the top-1 class are detected and removed. Invoked by this, we propose a novel method dubbed ShrinkMatch to learn uncertain samples. For each uncertain sample, it adaptively seeks a shrunk class space, which merely contains the original top-1 class, as well as remaining less likely classes. Since the confusion ones are removed in this space, the re-calculated top-1 confidence can satisfy the pre-defined threshold. We then impose a consistency regularization between a pair of strongly and weakly augmented samples in the shrunk space to strive for discriminative representations. Furthermore, considering the varied reliability among uncertain samples and the gradually improved model during training, we correspondingly design two reweighting principles for our uncertain loss. Our method exhibits impressive performance on widely adopted benchmarks. Code is available at https://github.com/LiheYoung/ShrinkMatch.

Machine learning (ML) models are only as good as the data they are trained on. But recent studies have found datasets widely used to train and evaluate ML models, e.g. ImageNet, to have pervasive labeling errors. Erroneous labels on the train set hurt ML models' ability to generalize, and they impact evaluation and model selection using the test set. Consequently, learning in the presence of labeling errors is an active area of research, yet this field lacks a comprehensive benchmark to evaluate these methods. Most of these methods are evaluated on a few computer vision datasets with significant variance in the experimental protocols. With such a large pool of methods and inconsistent evaluation, it is also unclear how ML practitioners can choose the right models to assess label quality in their data. To this end, we propose a benchmarking environment AQuA to rigorously evaluate methods that enable machine learning in the presence of label noise. We also introduce a design space to delineate concrete design choices of label error detection models. We hope that our proposed design space and benchmark enable practitioners to choose the right tools to improve their label quality and that our benchmark enables objective and rigorous evaluation of machine learning tools facing mislabeled data.

Generalization to out-of-distribution (OOD) data is a critical challenge in machine learning. Ensemble-based methods, like weight space ensembles that interpolate model parameters, have been shown to achieve superior OOD performance. However, the underlying mechanism for their effectiveness remains unclear. In this study, we closely examine WiSE-FT, a popular weight space ensemble method that interpolates between a pre-trained and a fine-tuned model. We observe an unexpected phenomenon, in which WiSE-FT successfully corrects many cases where each individual model makes incorrect predictions, which contributes significantly to its OOD effectiveness. To gain further insights, we conduct theoretical analysis in a multi-class setting with a large number of spurious features. Our analysis predicts the above phenomenon and it further shows that ensemble-based models reduce prediction errors in the OOD settings by utilizing a more diverse set of spurious features. Contrary to the conventional wisdom that focuses on learning invariant features for better OOD performance, our findings suggest that incorporating a large number of diverse spurious features weakens their individual contributions, leading to improved overall OOD generalization performance. Empirically we demonstrate the effectiveness of utilizing diverse spurious features on a MultiColorMNIST dataset, and our experimental results are consistent with the theoretical analysis. Building upon the new theoretical insights into the efficacy of ensemble methods, we further identify an issue of WiSE-FT caused by the overconfidence of fine-tuned models in OOD situations. This overconfidence magnifies the fine-tuned model's incorrect prediction, leading to deteriorated OOD ensemble performance. To remedy this problem, we propose a novel method called BAlaNced averaGing (BANG), which significantly enhances the OOD performance of WiSE-FT.

The intrinsic probabilistic nature of quantum systems makes error correction or mitigation indispensable for quantum computation. While current error-correcting strategies focus on correcting errors in quantum states or quantum gates, these fine-grained error-correction methods can incur significant overhead for quantum algorithms of increasing complexity. We present a first step in achieving error correction at the level of quantum algorithms by combining a unified perspective on modern quantum algorithms via quantum signal processing (QSP). An error model of under- or over-rotation of the signal processing operator parameterized by epsilon < 1 is introduced. It is shown that while Pauli Z-errors are not recoverable without additional resources, Pauli X and Y errors can be arbitrarily suppressed by coherently appending a noisy `recovery QSP.' Furthermore, it is found that a recovery QSP of length O(2^k c^{k^2} d) is sufficient to correct any length-d QSP with c unique phases to k^{th}-order in error epsilon. Allowing an additional assumption, a lower bound of Omega(cd) is shown, which is tight for k = 1, on the length of the recovery sequence. Our algorithmic-level error correction method is applied to Grover's fixed-point search algorithm as a demonstration.

Recently, the large language models (LLMs) have shown extraordinary ability in understanding natural language and generating programming code. It has been a common practice of software engineers to consult LLMs when encountering coding questions. Although efforts have been made to avoid syntax errors and align the code with the intended semantics, the reliability and robustness of the code generationfrom LLMs have not yet been thoroughly studied. The executable code is not equivalent to the reliable and robust code, especially in the context of real-world software development. The misuse of APIs in the generated code could lead to severe problem, such as resource leaks, program crashes. To make things worse, the users of LLM code generation services are actually the developers that are most vulnerable to these code that seems right -- They are always novice developers that are not familiar with the APIs that LLMs generate code for them. Therefore, they could hardly tell the misuse in the code generated by LLMs, which further facilitates the incorrect code applied in real-world software. Existing code evaluation benchmark and datasets focus on crafting small tasks such as programming questions in coding interviews, which however deviates from the problem that developers would ask LLM for real-world coding help. To fill the missing piece, in this work, we propose a dataset RobustAPI for evaluating the reliability and robustness of code generated by LLMs. We collect 1208 coding questions from StackOverflow on 24 representative Java APIs. We summarize thecommon misuse patterns of these APIs and evaluate them oncurrent popular LLMs. The evaluation results show that evenfor GPT-4, 62% of the generated code contains API misuses,which would cause unexpected consequences if the code isintroduced into real-world software.

We study the effectiveness of Feature Density (FD) using different linguistically-backed feature preprocessing methods in order to estimate dataset complexity, which in turn is used to comparatively estimate the potential performance of machine learning (ML) classifiers prior to any training. We hypothesise that estimating dataset complexity allows for the reduction of the number of required experiments iterations. This way we can optimize the resource-intensive training of ML models which is becoming a serious issue due to the increases in available dataset sizes and the ever rising popularity of models based on Deep Neural Networks (DNN). The problem of constantly increasing needs for more powerful computational resources is also affecting the environment due to alarmingly-growing amount of CO2 emissions caused by training of large-scale ML models. The research was conducted on multiple datasets, including popular datasets, such as Yelp business review dataset used for training typical sentiment analysis models, as well as more recent datasets trying to tackle the problem of cyberbullying, which, being a serious social problem, is also a much more sophisticated problem form the point of view of linguistic representation. We use cyberbullying datasets collected for multiple languages, namely English, Japanese and Polish. The difference in linguistic complexity of datasets allows us to additionally discuss the efficacy of linguistically-backed word preprocessing.

Recent advancements in code large language models (LLMs) have demonstrated remarkable capabilities in code generation and understanding. It is still challenging to build a code LLM with comprehensive performance yet ultimate efficiency. Many attempts have been released in the open source community to break the trade-off between performance and efficiency, such as the Qwen Coder series and the DeepSeek Coder series. This paper introduces yet another attempt in this area, namely Ling-Coder-Lite. We leverage the efficient Mixture-of-Experts (MoE) architecture along with a set of high-quality data curation methods (especially those based on program analytics) to build an efficient yet powerful code LLM. Ling-Coder-Lite exhibits on-par performance on 12 representative coding benchmarks compared to state-of-the-art models of similar size, such as Qwen2.5-Coder-7B and DeepSeek-Coder-V2-Lite, while offering competitive latency and throughput. In practice, we achieve a 50\% reduction in deployment resources compared to the similar-sized dense model without performance loss. To facilitate further research and development in this area, we open-source our models as well as a substantial portion of high-quality data for the annealing and post-training stages. The models and data can be accessed at~https://huggingface.co/inclusionAI/Ling-Coder-lite.

Recent works have explored the use of weight sparsity to improve the training efficiency (test accuracy w.r.t training FLOPs) of deep neural networks (DNNs). These works aim to reduce training FLOPs but training with sparse weights often leads to accuracy loss or requires longer training schedules, making the resulting training efficiency less clear. In contrast, we focus on using sparsity to increase accuracy while using the same FLOPs as the dense model and show training efficiency gains through higher accuracy. In this work, we introduce Sparse-IFT, a family of Sparse Iso-FLOP Transformations which are used as drop-in replacements for dense layers to improve their representational capacity and FLOP efficiency. Each transformation is parameterized by a single hyperparameter (sparsity level) and provides a larger search space to find optimal sparse masks. Without changing any training hyperparameters, replacing dense layers with Sparse-IFT leads to significant improvements across computer vision (CV) and natural language processing (NLP) tasks, including ResNet-18 on ImageNet (+3.5%) and GPT-3 Small on WikiText-103 (-0.4 PPL), both matching larger dense model variants that use 2x or more FLOPs. To our knowledge, this is the first work to demonstrate the use of sparsity for improving the accuracy of dense models via a simple-to-use set of sparse transformations. Code is available at: https://github.com/CerebrasResearch/Sparse-IFT.

The Mini-SiTian (MST) project is a pathfinder for China's next-generation large-scale time-domain survey, SiTian, aimed at discovering variable stars, transients, and explosive events. MST generates hundreds of thousands of transient alerts every night, approximately 99\% of which are false alarms, posing a significant challenge to its scientific goals. To mitigate the impact of false positives, we propose a deep learning-based solution and systematically evaluate thirteen convolutional neural networks. The results show that ResNet achieves exceptional specificity (99.70\%), EfficientNet achieves the highest recall rate (98.68\%), and DenseNet provides balanced performance with a recall rate of 94.55\% and specificity of 98.66\%. Leveraging these complementary strengths, we developed a bagging-based ensemble classifier that integrates ResNet18, DenseNet121, and EfficientNet\_B0 using a soft voting strategy. This classifier achieved the best AUC value (0.9961) among all models, with a recall rate of 95.37\% and specificity of 99.25\%. It has now been successfully deployed in the MST real-time data processing pipeline. Validation using 5,000 practically processed samples with a classification threshold of 0.798 showed that the classifier achieved 88.31\% accuracy, 91.89\% recall rate, and 99.82\% specificity, confirming its effectiveness and robustness under real application conditions.

We present TIGERScore, a Trained metric that follows Instruction Guidance to perform Explainable, and Reference-free evaluation over a wide spectrum of text generation tasks. Different from other automatic evaluation methods that only provide arcane scores, TIGERScore is guided by the natural language instruction to provide error analysis to pinpoint the mistakes in the generated text. Our metric is based on LLaMA, trained on our meticulously curated instruction-tuning dataset MetricInstruct which covers 6 text generation tasks and 23 text generation datasets. The dataset consists of 48K quadruple in the form of (instruction, input, system output rightarrow error analysis). We collected the `system outputs' through diverse channels to cover different types of errors. To quantitatively assess our metric, we evaluate its correlation with human ratings on 5 held-in datasets, 2 held-out datasets and show that TIGERScore can achieve the highest overall Spearman's correlation with human ratings across these datasets and outperforms other metrics significantly. As a reference-free metric, its correlation can even surpass the best existing reference-based metrics. To further qualitatively assess the rationale generated by our metric, we conduct human evaluation on the generated explanations and found that the explanations are 70.8\% accurate. Through these experimental results, we believe TIGERScore demonstrates the possibility of building universal explainable metrics to evaluate any text generation task.

Reliable estimation of predictive uncertainty is crucial for machine learning applications, particularly in high-stakes scenarios where hedging against risks is essential. Despite its significance, there is no universal agreement on how to best quantify predictive uncertainty. In this work, we revisit core concepts to propose a framework for information-theoretic measures of predictive uncertainty. Our proposed framework categorizes predictive uncertainty measures according to two factors: (I) The predicting model (II) The approximation of the true predictive distribution. Examining all possible combinations of these two factors, we derive a set of predictive uncertainty measures that includes both known and newly introduced ones. We extensively evaluate these measures across a broad set of tasks, identifying conditions under which certain measures excel. Our findings show the importance of aligning the choice of uncertainty measure with the predicting model on in-distribution (ID) data, the limitations of epistemic uncertainty measures for out-of-distribution (OOD) data, and that the disentanglement between measures varies substantially between ID and OOD data. Together, these insights provide a more comprehensive understanding of predictive uncertainty measures, revealing their implicit assumptions and relationships.

A great deal of effort has been devoted to reducing the risk of spurious scientific discoveries, from the use of sophisticated validation techniques, to deep statistical methods for controlling the false discovery rate in multiple hypothesis testing. However, there is a fundamental disconnect between the theoretical results and the practice of data analysis: the theory of statistical inference assumes a fixed collection of hypotheses to be tested, or learning algorithms to be applied, selected non-adaptively before the data are gathered, whereas in practice data is shared and reused with hypotheses and new analyses being generated on the basis of data exploration and the outcomes of previous analyses. In this work we initiate a principled study of how to guarantee the validity of statistical inference in adaptive data analysis. As an instance of this problem, we propose and investigate the question of estimating the expectations of m adaptively chosen functions on an unknown distribution given n random samples. We show that, surprisingly, there is a way to estimate an exponential in n number of expectations accurately even if the functions are chosen adaptively. This gives an exponential improvement over standard empirical estimators that are limited to a linear number of estimates. Our result follows from a general technique that counter-intuitively involves actively perturbing and coordinating the estimates, using techniques developed for privacy preservation. We give additional applications of this technique to our question.

While it is widely known that neural networks are universal approximators of continuous functions, a less known and perhaps more powerful result is that a neural network with a single hidden layer can approximate accurately any nonlinear continuous operator. This universal approximation theorem is suggestive of the potential application of neural networks in learning nonlinear operators from data. However, the theorem guarantees only a small approximation error for a sufficient large network, and does not consider the important optimization and generalization errors. To realize this theorem in practice, we propose deep operator networks (DeepONets) to learn operators accurately and efficiently from a relatively small dataset. A DeepONet consists of two sub-networks, one for encoding the input function at a fixed number of sensors x_i, i=1,dots,m (branch net), and another for encoding the locations for the output functions (trunk net). We perform systematic simulations for identifying two types of operators, i.e., dynamic systems and partial differential equations, and demonstrate that DeepONet significantly reduces the generalization error compared to the fully-connected networks. We also derive theoretically the dependence of the approximation error in terms of the number of sensors (where the input function is defined) as well as the input function type, and we verify the theorem with computational results. More importantly, we observe high-order error convergence in our computational tests, namely polynomial rates (from half order to fourth order) and even exponential convergence with respect to the training dataset size.

Efficiency and trustworthiness are two eternal pursuits when applying deep learning in real-world applications. With regard to efficiency, dataset distillation (DD) endeavors to reduce training costs by distilling the large dataset into a tiny synthetic dataset. However, existing methods merely concentrate on in-distribution (InD) classification in a closed-world setting, disregarding out-of-distribution (OOD) samples. On the other hand, OOD detection aims to enhance models' trustworthiness, which is always inefficiently achieved in full-data settings. For the first time, we simultaneously consider both issues and propose a novel paradigm called Trustworthy Dataset Distillation (TrustDD). By distilling both InD samples and outliers, the condensed datasets are capable of training models competent in both InD classification and OOD detection. To alleviate the requirement of real outlier data, we further propose to corrupt InD samples to generate pseudo-outliers, namely Pseudo-Outlier Exposure (POE). Comprehensive experiments on various settings demonstrate the effectiveness of TrustDD, and POE surpasses the state-of-the-art method Outlier Exposure (OE). Compared with the preceding DD, TrustDD is more trustworthy and applicable to open-world scenarios. Our code is available at https://github.com/mashijie1028/TrustDD

Models of many engineering and natural systems are imperfect. The discrepancy between the mathematical representations of a true physical system and its imperfect model is called the model error. These model errors can lead to substantial differences between the numerical solutions of the model and the state of the system, particularly in those involving nonlinear, multi-scale phenomena. Thus, there is increasing interest in reducing model errors, particularly by leveraging the rapidly growing observational data to understand their physics and sources. Here, we introduce a framework named MEDIDA: Model Error Discovery with Interpretability and Data Assimilation. MEDIDA only requires a working numerical solver of the model and a small number of noise-free or noisy sporadic observations of the system. In MEDIDA, first the model error is estimated from differences between the observed states and model-predicted states (the latter are obtained from a number of one-time-step numerical integrations from the previous observed states). If observations are noisy, a data assimilation (DA) technique such as ensemble Kalman filter (EnKF) is employed to provide the analysis state of the system, which is then used to estimate the model error. Finally, an equation-discovery technique, here the relevance vector machine (RVM), a sparsity-promoting Bayesian method, is used to identify an interpretable, parsimonious, and closed-form representation of the model error. Using the chaotic Kuramoto-Sivashinsky (KS) system as the test case, we demonstrate the excellent performance of MEDIDA in discovering different types of structural/parametric model errors, representing different types of missing physics, using noise-free and noisy observations.

Deep learning and language models are increasingly dominating automated program repair research. While previous generate-and-validate approaches were able to find and use fix ingredients on a file or even project level, neural language models are limited to the code that fits their input window. In this work we investigate how important identifier ingredients are in neural program repair and present ScanFix, an approach that leverages an additional scanner model to extract identifiers from a bug's file and potentially project-level context. We find that lack of knowledge of far-away identifiers is an important cause of failed repairs. Augmenting repair model input with scanner-extracted identifiers yields relative improvements of up to 31%. However, ScanFix is outperformed by a model with a large input window (> 5k tokens). When passing ingredients from the ground-truth fix, improvements are even higher. This shows that, with refined extraction techniques, ingredient scanning, similar to fix candidate ranking, could have the potential to become an important subtask of future automated repair systems. At the same time, it also demonstrates that this idea is subject to Sutton's bitter lesson and may be rendered unnecessary by new code models with ever-increasing context windows.

The quality of many modern machine learning models improves as model complexity increases, an effect that has been quantified, for predictive performance, with the non-monotonic double descent learning curve. Here, we address the overarching question: is there an analogous theory of double descent for models which estimate uncertainty? We provide a partially affirmative and partially negative answer in the setting of Gaussian processes (GP). Under standard assumptions, we prove that higher model quality for optimally-tuned GPs (including uncertainty prediction) under marginal likelihood is realized for larger input dimensions, and therefore exhibits a monotone error curve. After showing that marginal likelihood does not naturally exhibit double descent in the input dimension, we highlight related forms of posterior predictive loss that do exhibit non-monotonicity. Finally, we verify empirically that our results hold for real data, beyond our considered assumptions, and we explore consequences involving synthetic covariates.

Post-training quantization of Large Language Models (LLMs) has proven effective in reducing the computational requirements for running inference on these models. In this study, we focus on a straightforward question: When aiming for a specific accuracy or perplexity target for low-precision quantization, how many high-precision numbers or calculations are required to preserve as we scale LLMs to larger sizes? We first introduce a critical metric named the quantization ratio, which compares the number of parameters quantized to low-precision arithmetic against the total parameter count. Through extensive and carefully controlled experiments across different model families, arithmetic types, and quantization granularities (e.g. layer-wise, matmul-wise), we identify two central phenomenons. 1) The larger the models, the better they can preserve performance with an increased quantization ratio, as measured by perplexity in pre-training tasks or accuracy in downstream tasks. 2) The finer the granularity of mixed-precision quantization (e.g., matmul-wise), the more the model can increase the quantization ratio. We believe these observed phenomena offer valuable insights for future AI hardware design and the development of advanced Efficient AI algorithms.

Data profiling is an essential process in modern data-driven industries. One of its critical components is the discovery and validation of complex statistics, including functional dependencies, data constraints, association rules, and others. However, most existing data profiling systems that focus on complex statistics do not provide proper integration with the tools used by contemporary data scientists. This creates a significant barrier to the adoption of these tools in the industry. Moreover, existing systems were not created with industrial-grade workloads in mind. Finally, they do not aim to provide descriptive explanations, i.e. why a given pattern is not found. It is a significant issue as it is essential to understand the underlying reasons for a specific pattern's absence to make informed decisions based on the data. Because of that, these patterns are effectively rest in thin air: their application scope is rather limited, they are rarely used by the broader public. At the same time, as we are going to demonstrate in this presentation, complex statistics can be efficiently used to solve many classic data quality problems. Desbordante is an open-source data profiler that aims to close this gap. It is built with emphasis on industrial application: it is efficient, scalable, resilient to crashes, and provides explanations. Furthermore, it provides seamless Python integration by offloading various costly operations to the C++ core, not only mining. In this demonstration, we show several scenarios that allow end users to solve different data quality problems. Namely, we showcase typo detection, data deduplication, and data anomaly detection scenarios.

This is the 1st part of the dissertation for my master degree and compares the power consumption using the default floating point (32bit) and Nvidia mixed precision (16bit and 32bit) while training a classification ML model. A custom PC with specific hardware was built to perform the experiments, and different ML hyper-parameters, such as batch size, neurons, and epochs, were chosen to build Deep Neural Networks (DNN). Additionally, various software was used during the experiments to collect the power consumption data in Watts from the Graphics Processing Unit (GPU), Central Processing Unit (CPU), Random Access Memory (RAM) and manually from a wattmeter connected to the wall. A benchmarking test with default hyper parameter values for the DNN was used as a reference, while the experiments used a combination of different settings. The results were recorded in Excel, and descriptive statistics were chosen to calculate the mean between the groups and compare them using graphs and tables. The outcome was positive when using mixed precision combined with specific hyper-parameters. Compared to the benchmarking, the optimisation for the classification reduced the power consumption between 7 and 11 Watts. Similarly, the carbon footprint is reduced because the calculation uses the same power consumption data. Still, a consideration is required when configuring hyper-parameters because it can negatively affect hardware performance. However, this research required inferential statistics, specifically ANOVA and T-test, to compare the relationship between the means. Furthermore, tests indicated no statistical significance of the relationship between the benchmarking and experiments. However, a more extensive implementation with a cluster of GPUs can increase the sample size significantly, as it is an essential factor and can change the outcome of the statistical analysis.

We introduce Mitiq, a Python package for error mitigation on noisy quantum computers. Error mitigation techniques can reduce the impact of noise on near-term quantum computers with minimal overhead in quantum resources by relying on a mixture of quantum sampling and classical post-processing techniques. Mitiq is an extensible toolkit of different error mitigation methods, including zero-noise extrapolation, probabilistic error cancellation, and Clifford data regression. The library is designed to be compatible with generic backends and interfaces with different quantum software frameworks. We describe Mitiq using code snippets to demonstrate usage and discuss features and contribution guidelines. We present several examples demonstrating error mitigation on IBM and Rigetti superconducting quantum processors as well as on noisy simulators.

Large language models (LLMs) have demonstrated an impressive ability to generate code for various programming tasks. In many instances, LLMs can generate a correct program for a task when given numerous trials. Consequently, a recent trend is to do large scale sampling of programs using a model and then filtering/ranking the programs based on the program execution on a small number of known unit tests to select one candidate solution. However, these approaches assume that the unit tests are given and assume the ability to safely execute the generated programs (which can do arbitrary dangerous operations such as file manipulations). Both of the above assumptions are impractical in real-world software development. In this paper, we propose CodeRanker, a neural ranker that can predict the correctness of a sampled program without executing it. Our CodeRanker is fault-aware i.e., it is trained to predict different kinds of execution information such as predicting the exact compile/runtime error type (e.g., an IndexError or a TypeError). We show that CodeRanker can significantly increase the pass@1 accuracy of various code generation models (including Codex, GPT-Neo, GPT-J) on APPS, HumanEval and MBPP datasets.

Flaky tests are software tests that exhibit a seemingly random outcome (pass or fail) when run against the same, identical code. Previous work has examined fixes to flaky tests and has proposed automated solutions to locate as well as fix flaky tests--we complement it by examining the perceptions of software developers about the nature, relevance, and challenges of this phenomenon. We asked 21 professional developers to classify 200 flaky tests they previously fixed, in terms of the nature of the flakiness, the origin of the flakiness, and the fixing effort. We complement this analysis with information about the fixing strategy. Subsequently, we conducted an online survey with 121 developers with a median industrial programming experience of five years. Our research shows that: The flakiness is due to several different causes, four of which have never been reported before, despite being the most costly to fix; flakiness is perceived as significant by the vast majority of developers, regardless of their team's size and project's domain, and it can have effects on resource allocation, scheduling, and the perceived reliability of the test suite; and the challenges developers report to face regard mostly the reproduction of the flaky behavior and the identification of the cause for the flakiness. Data and materials [https://doi.org/10.5281/zenodo.3265785].

The success of the machine learning field has reliably depended on training on large datasets. While effective, this trend comes at an extraordinary cost. This is due to two deeply intertwined factors: the size of models and the size of datasets. While promising research efforts focus on reducing the size of models, the other half of the equation remains fairly mysterious. Indeed, it is surprising that the standard approach to training remains to iterate over and over, uniformly sampling the training dataset. In this paper we explore a series of alternative training paradigms that leverage insights from hard-data-mining and dropout, simple enough to implement and use that can become the new training standard. The proposed Progressive Data Dropout reduces the number of effective epochs to as little as 12.4% of the baseline. This savings actually do not come at any cost for accuracy. Surprisingly, the proposed method improves accuracy by up to 4.82%. Our approach requires no changes to model architecture or optimizer, and can be applied across standard training pipelines, thus posing an excellent opportunity for wide adoption. Code can be found here: https://github.com/bazyagami/LearningWithRevision

This paper first answers the question "why do the two most powerful techniques Dropout and Batch Normalization (BN) often lead to a worse performance when they are combined together?" in both theoretical and statistical aspects. Theoretically, we find that Dropout would shift the variance of a specific neural unit when we transfer the state of that network from train to test. However, BN would maintain its statistical variance, which is accumulated from the entire learning procedure, in the test phase. The inconsistency of that variance (we name this scheme as "variance shift") causes the unstable numerical behavior in inference that leads to more erroneous predictions finally, when applying Dropout before BN. Thorough experiments on DenseNet, ResNet, ResNeXt and Wide ResNet confirm our findings. According to the uncovered mechanism, we next explore several strategies that modifies Dropout and try to overcome the limitations of their combination by avoiding the variance shift risks.

As recently demonstrated, Deep Neural Networks (DNN), usually trained using single precision IEEE 754 floating point numbers (binary32), can also work using lower precision. Therefore, 16-bit and 8-bit compressed format have attracted considerable attention. In this paper, we focused on two families of formats that have already achieved interesting results in compressing binary32 numbers in machine learning applications, without sensible degradation of the accuracy: bfloat and posit. Even if 16-bit and 8-bit bfloat/posit are routinely used for reducing the storage of the weights/biases of trained DNNs, the inference still often happens on the 32-bit FPU of the CPU (especially if GPUs are not available). In this paper we propose a way to decompress a tensor of bfloat/posits just before computations, i.e., after the compressed operands have been loaded within the vector registers of a vector capable CPU, in order to save bandwidth usage and increase cache efficiency. Finally, we show the architectural parameters and considerations under which this solution is advantageous with respect to the uncompressed one.

The task of out-of-distribution (OOD) detection is notoriously ill-defined. Earlier works focused on new-class detection, aiming to identify label-altering data distribution shifts, also known as "semantic shift." However, recent works argue for a focus on failure detection, expanding the OOD evaluation framework to account for label-preserving data distribution shifts, also known as "covariate shift." Intriguingly, under this new framework, complex OOD detectors that were previously considered state-of-the-art now perform similarly to, or even worse than the simple maximum softmax probability baseline. This raises the question: what are the latest OOD detectors actually detecting? Deciphering the behavior of OOD detection algorithms requires evaluation datasets that decouples semantic shift and covariate shift. To aid our investigations, we present ImageNet-OOD, a clean semantic shift dataset that minimizes the interference of covariate shift. Through comprehensive experiments, we show that OOD detectors are more sensitive to covariate shift than to semantic shift, and the benefits of recent OOD detection algorithms on semantic shift detection is minimal. Our dataset and analyses provide important insights for guiding the design of future OOD detectors.

In an age characterized by the proliferation of mis- and disinformation online, it is critical to empower readers to understand the content they are reading. Important efforts in this direction rely on manual or automatic fact-checking, which can be challenging for emerging claims with limited information. Such scenarios can be handled by assessing the reliability and the political bias of the source of the claim, i.e., characterizing entire news outlets rather than individual claims or articles. This is an important but understudied research direction. While prior work has looked into linguistic and social contexts, we do not analyze individual articles or information in social media. Instead, we propose a novel methodology that emulates the criteria that professional fact-checkers use to assess the factuality and political bias of an entire outlet. Specifically, we design a variety of prompts based on these criteria and elicit responses from large language models (LLMs), which we aggregate to make predictions. In addition to demonstrating sizable improvements over strong baselines via extensive experiments with multiple LLMs, we provide an in-depth error analysis of the effect of media popularity and region on model performance. Further, we conduct an ablation study to highlight the key components of our dataset that contribute to these improvements. To facilitate future research, we released our dataset and code at https://github.com/mbzuai-nlp/llm-media-profiling.

Supervised learning datasets may contain multiple cues that explain the training set equally well, i.e., learning any of them would lead to the correct predictions on the training data. However, many of them can be spurious, i.e., lose their predictive power under a distribution shift and consequently fail to generalize to out-of-distribution (OOD) data. Recently developed "diversification" methods (Lee et al., 2023; Pagliardini et al., 2023) approach this problem by finding multiple diverse hypotheses that rely on different features. This paper aims to study this class of methods and identify the key components contributing to their OOD generalization abilities. We show that (1) diversification methods are highly sensitive to the distribution of the unlabeled data used for diversification and can underperform significantly when away from a method-specific sweet spot. (2) Diversification alone is insufficient for OOD generalization. The choice of the used learning algorithm, e.g., the model's architecture and pretraining, is crucial. In standard experiments (classification on Waterbirds and Office-Home datasets), using the second-best choice leads to an up to 20\% absolute drop in accuracy. (3) The optimal choice of learning algorithm depends on the unlabeled data and vice versa i.e. they are co-dependent. (4) Finally, we show that, in practice, the above pitfalls cannot be alleviated by increasing the number of diverse hypotheses, the major feature of diversification methods. These findings provide a clearer understanding of the critical design factors influencing the OOD generalization abilities of diversification methods. They can guide practitioners in how to use the existing methods best and guide researchers in developing new, better ones.

Algorithms such as Differentially Private SGD enable training machine learning models with formal privacy guarantees. However, there is a discrepancy between the protection that such algorithms guarantee in theory and the protection they afford in practice. An emerging strand of work empirically estimates the protection afforded by differentially private training as a confidence interval for the privacy budget varepsilon spent on training a model. Existing approaches derive confidence intervals for varepsilon from confidence intervals for the false positive and false negative rates of membership inference attacks. Unfortunately, obtaining narrow high-confidence intervals for epsilon using this method requires an impractically large sample size and training as many models as samples. We propose a novel Bayesian method that greatly reduces sample size, and adapt and validate a heuristic to draw more than one sample per trained model. Our Bayesian method exploits the hypothesis testing interpretation of differential privacy to obtain a posterior for varepsilon (not just a confidence interval) from the joint posterior of the false positive and false negative rates of membership inference attacks. For the same sample size and confidence, we derive confidence intervals for varepsilon around 40% narrower than prior work. The heuristic, which we adapt from label-only DP, can be used to further reduce the number of trained models needed to get enough samples by up to 2 orders of magnitude.

Despite the rapid development of machine learning algorithms for domain generalization (DG), there is no clear empirical evidence that the existing DG algorithms outperform the classic empirical risk minimization (ERM) across standard benchmarks. To better understand this phenomenon, we investigate whether there are benefits of DG algorithms over ERM through the lens of label noise. Specifically, our finite-sample analysis reveals that label noise exacerbates the effect of spurious correlations for ERM, undermining generalization. Conversely, we illustrate that DG algorithms exhibit implicit label-noise robustness during finite-sample training even when spurious correlation is present. Such desirable property helps mitigate spurious correlations and improve generalization in synthetic experiments. However, additional comprehensive experiments on real-world benchmark datasets indicate that label-noise robustness does not necessarily translate to better performance compared to ERM. We conjecture that the failure mode of ERM arising from spurious correlations may be less pronounced in practice.

Understanding the performance of machine learning (ML) models across diverse data distributions is critically important for reliable applications. Despite recent empirical studies positing a near-perfect linear correlation between in-distribution (ID) and out-of-distribution (OOD) accuracies, we empirically demonstrate that this correlation is more nuanced under subpopulation shifts. Through rigorous experimentation and analysis across a variety of datasets, models, and training epochs, we demonstrate that OOD performance often has a nonlinear correlation with ID performance in subpopulation shifts. Our findings, which contrast previous studies that have posited a linear correlation in model performance during distribution shifts, reveal a "moon shape" correlation (parabolic uptrend curve) between the test performance on the majority subpopulation and the minority subpopulation. This non-trivial nonlinear correlation holds across model architectures, hyperparameters, training durations, and the imbalance between subpopulations. Furthermore, we found that the nonlinearity of this "moon shape" is causally influenced by the degree of spurious correlations in the training data. Our controlled experiments show that stronger spurious correlation in the training data creates more nonlinear performance correlation. We provide complementary experimental and theoretical analyses for this phenomenon, and discuss its implications for ML reliability and fairness. Our work highlights the importance of understanding the nonlinear effects of model improvement on performance in different subpopulations, and has the potential to inform the development of more equitable and responsible machine learning models.

Industry 4.0 has revolutionized manufacturing by driving digitalization and shifting the paradigm toward additive manufacturing (AM). Fused Deposition Modeling (FDM), a key AM technology, enables the creation of highly customized, cost-effective products with minimal material waste through layer-by-layer extrusion, posing a significant challenge to traditional subtractive methods. However, the susceptibility of material extrusion techniques to errors often requires expert intervention to detect and mitigate defects that can severely compromise product quality. While automated error detection and machine learning models exist, their generalizability across diverse 3D printer setups, firmware, and sensors is limited, and deep learning methods require extensive labeled datasets, hindering scalability and adaptability. To address these challenges, we present a process monitoring and control framework that leverages pre-trained Large Language Models (LLMs) alongside 3D printers to detect and address printing defects. The LLM evaluates print quality by analyzing images captured after each layer or print segment, identifying failure modes and querying the printer for relevant parameters. It then generates and executes a corrective action plan. We validated the effectiveness of the proposed framework in identifying defects by comparing it against a control group of engineers with diverse AM expertise. Our evaluation demonstrated that LLM-based agents not only accurately identify common 3D printing errors, such as inconsistent extrusion, stringing, warping, and layer adhesion, but also effectively determine the parameters causing these failures and autonomously correct them without any need for human intervention.

Precision and Recall are two prominent metrics of generative performance, which were proposed to separately measure the fidelity and diversity of generative models. Given their central role in comparing and improving generative models, understanding their limitations are crucially important. To that end, in this work, we identify a critical flaw in the common approximation of these metrics using k-nearest-neighbors, namely, that the very interpretations of fidelity and diversity that are assigned to Precision and Recall can fail in high dimensions, resulting in very misleading conclusions. Specifically, we empirically and theoretically show that as the number of dimensions grows, two model distributions with supports at equal point-wise distance from the support of the real distribution, can have vastly different Precision and Recall regardless of their respective distributions, hence an emergent asymmetry in high dimensions. Based on our theoretical insights, we then provide simple yet effective modifications to these metrics to construct symmetric metrics regardless of the number of dimensions. Finally, we provide experiments on real-world datasets to illustrate that the identified flaw is not merely a pathological case, and that our proposed metrics are effective in alleviating its impact.

Accurate coding of tumor diagnoses with ICD-10-GM and ICD-O-3 is essential for structured cancer documentation in Germany. Smaller open-weight LLMs are appealing for privacy-preserving automation but often struggle with coding accuracy in German-language contexts. This study investigates whether instruction-based fine-tuning on public datasets improves the coding accuracy of open-weight LLMs for German tumor diagnosis texts. The evaluation uses coded diagnoses from the local tumor documentation system as test data. In a systematic data quality assessment, the upper limit for ICD-10 coding performance was estimated at 60-79% for exact and 81-94% for partial (three-character codes only) derivation. As training data, over 500,000 question-answer pairs were created based on the ICD-10-GM, ICD-O-3, and OPS catalogues. Eight open-weight models from the Qwen, Llama, and Mistral families (7-70 B parameters) were fine-tuned. ICD-10-GM accuracy rose from 1.4-24% to 41-58%, and partial accuracy from 31-74% to 73-83%. The accuracy of ICD-O-3 topography coding also improved but started and remained considerably lower with an exact accuracy of 22-40% and a partial accuracy of 56-67% after fine-tuning. Malformed code outputs dropped to 0% for all models. Tumor-diagnosis recognition reached 99%. Accuracy correlated positively with model size, but gaps between small and large models narrowed after fine-tuning. The reasoning mode in Qwen3 generally yielded a lower performance than fine-tuning and was over 100 times slower. Our findings highlight the potential of leveraging public catalogues to build instruction datasets that improve LLMs in medical documentation tasks. The complete training dataset and the best-performing checkpoints of the fine-tuned models are available from https://huggingface.co/datasets/stefan-m-lenz/ICDOPS-QA-2024.

GPT-3.5 and GPT-4 are the two most widely used large language model (LLM) services. However, when and how these models are updated over time is opaque. Here, we evaluate the March 2023 and June 2023 versions of GPT-3.5 and GPT-4 on four diverse tasks: 1) solving math problems, 2) answering sensitive/dangerous questions, 3) generating code and 4) visual reasoning. We find that the performance and behavior of both GPT-3.5 and GPT-4 can vary greatly over time. For example, GPT-4 (March 2023) was very good at identifying prime numbers (accuracy 97.6%) but GPT-4 (June 2023) was very poor on these same questions (accuracy 2.4%). Interestingly GPT-3.5 (June 2023) was much better than GPT-3.5 (March 2023) in this task. GPT-4 was less willing to answer sensitive questions in June than in March, and both GPT-4 and GPT-3.5 had more formatting mistakes in code generation in June than in March. Overall, our findings shows that the behavior of the same LLM service can change substantially in a relatively short amount of time, highlighting the need for continuous monitoring of LLM quality.

Out-of-distribution (OOD) detection is critical for safety-sensitive machine learning applications and has been extensively studied, yielding a plethora of methods developed in the literature. However, most studies for OOD detection did not use pre-trained models and trained a backbone from scratch. In recent years, transferring knowledge from large pre-trained models to downstream tasks by lightweight tuning has become mainstream for training in-distribution (ID) classifiers. To bridge the gap between the practice of OOD detection and current classifiers, the unique and crucial problem is that the samples whose information networks know often come as OOD input. We consider that such data may significantly affect the performance of large pre-trained networks because the discriminability of these OOD data depends on the pre-training algorithm. Here, we define such OOD data as PT-OOD (Pre-Trained OOD) data. In this paper, we aim to reveal the effect of PT-OOD on the OOD detection performance of pre-trained networks from the perspective of pre-training algorithms. To achieve this, we explore the PT-OOD detection performance of supervised and self-supervised pre-training algorithms with linear-probing tuning, the most common efficient tuning method. Through our experiments and analysis, we find that the low linear separability of PT-OOD in the feature space heavily degrades the PT-OOD detection performance, and self-supervised models are more vulnerable to PT-OOD than supervised pre-trained models, even with state-of-the-art detection methods. To solve this vulnerability, we further propose a unique solution to large-scale pre-trained models: Leveraging powerful instance-by-instance discriminative representations of pre-trained models and detecting OOD in the feature space independent of the ID decision boundaries. The code will be available via https://github.com/AtsuMiyai/PT-OOD.

Modern deep neural networks can achieve high accuracy when the training distribution and test distribution are identically distributed, but this assumption is frequently violated in practice. When the train and test distributions are mismatched, accuracy can plummet. Currently there are few techniques that improve robustness to unforeseen data shifts encountered during deployment. In this work, we propose a technique to improve the robustness and uncertainty estimates of image classifiers. We propose AugMix, a data processing technique that is simple to implement, adds limited computational overhead, and helps models withstand unforeseen corruptions. AugMix significantly improves robustness and uncertainty measures on challenging image classification benchmarks, closing the gap between previous methods and the best possible performance in some cases by more than half.

In this paper I investigate the effect of random seed selection on the accuracy when using popular deep learning architectures for computer vision. I scan a large amount of seeds (up to 10^4) on CIFAR 10 and I also scan fewer seeds on Imagenet using pre-trained models to investigate large scale datasets. The conclusions are that even if the variance is not very large, it is surprisingly easy to find an outlier that performs much better or much worse than the average.

Estimating the difficulty of a dataset typically involves comparing state-of-the-art models to humans; the bigger the performance gap, the harder the dataset is said to be. However, this comparison provides little understanding of how difficult each instance in a given distribution is, or what attributes make the dataset difficult for a given model. To address these questions, we frame dataset difficulty -- w.r.t. a model V -- as the lack of V-usable information (Xu et al., 2019), where a lower value indicates a more difficult dataset for V. We further introduce pointwise \mathcal{V-information} (PVI) for measuring the difficulty of individual instances w.r.t. a given distribution. While standard evaluation metrics typically only compare different models for the same dataset, V-usable information and PVI also permit the converse: for a given model V, we can compare different datasets, as well as different instances/slices of the same dataset. Furthermore, our framework allows for the interpretability of different input attributes via transformations of the input, which we use to discover annotation artefacts in widely-used NLP benchmarks.

Commit messages are natural language descriptions of code changes, which are important for software evolution such as code understanding and maintenance. However, previous methods are trained on the entire dataset without considering the fact that a portion of commit messages adhere to good practice (i.e., good-practice commits), while the rest do not. On the basis of our empirical study, we discover that training on good-practice commits significantly contributes to the commit message generation. Motivated by this finding, we propose a novel knowledge-aware denoising learning method called KADEL. Considering that good-practice commits constitute only a small proportion of the dataset, we align the remaining training samples with these good-practice commits. To achieve this, we propose a model that learns the commit knowledge by training on good-practice commits. This knowledge model enables supplementing more information for training samples that do not conform to good practice. However, since the supplementary information may contain noise or prediction errors, we propose a dynamic denoising training method. This method composes a distribution-aware confidence function and a dynamic distribution list, which enhances the effectiveness of the training process. Experimental results on the whole MCMD dataset demonstrate that our method overall achieves state-of-the-art performance compared with previous methods. Our source code and data are available at https://github.com/DeepSoftwareAnalytics/KADEL

In this paper, we describe a feedforward artificial neural network trained on the ImageNet 2012 contest dataset [7] with the new method of [5] to an accuracy rate of 98.3% with a 99.69 Top-1 rate, and an average of 285.9 labels that are perfectly classified over the 10 batch partitions of the dataset. The best performing model uses 322,430,160 parameters, with 4 decimal places precision. We conjecture that the reason our model does not achieve a 100% accuracy rate is due to a double-labeling problem, by which there are duplicate images in the dataset with different labels.

Large language models trained on code have shown great potential to increase productivity of software developers. Several execution-based benchmarks have been proposed to evaluate functional correctness of model-generated code on simple programming problems. Nevertheless, it is expensive to perform the same evaluation on complex real-world projects considering the execution cost. On the contrary, static analysis tools such as linters, which can detect errors without running the program, haven't been well explored for evaluating code generation models. In this work, we propose a static evaluation framework to quantify static errors in Python code completions, by leveraging Abstract Syntax Trees. Compared with execution-based evaluation, our method is not only more efficient, but also applicable to code in the wild. For experiments, we collect code context from open source repos to generate one million function bodies using public models. Our static analysis reveals that Undefined Name and Unused Variable are the most common errors among others made by language models. Through extensive studies, we also show the impact of sampling temperature, model size, and context on static errors in code completions.

Training data attribution (TDA) techniques find influential training data for the model's prediction on the test data of interest. They approximate the impact of down- or up-weighting a particular training sample. While conceptually useful, they are hardly applicable to deep models in practice, particularly because of their sensitivity to different model initialisation. In this paper, we introduce a Bayesian perspective on the TDA task, where the learned model is treated as a Bayesian posterior and the TDA estimates as random variables. From this novel viewpoint, we observe that the influence of an individual training sample is often overshadowed by the noise stemming from model initialisation and SGD batch composition. Based on this observation, we argue that TDA can only be reliably used for explaining deep model predictions that are consistently influenced by certain training data, independent of other noise factors. Our experiments demonstrate the rarity of such noise-independent training-test data pairs but confirm their existence. We recommend that future researchers and practitioners trust TDA estimates only in such cases. Further, we find a disagreement between ground truth and estimated TDA distributions and encourage future work to study this gap. Code is provided at https://github.com/ElisaNguyen/bayesian-tda.

We introduce KodCode, a synthetic dataset that addresses the persistent challenge of acquiring high-quality, verifiable training data across diverse difficulties and domains for training Large Language Models for coding. Existing code-focused resources typically fail to ensure either the breadth of coverage (e.g., spanning simple coding tasks to advanced algorithmic problems) or verifiable correctness (e.g., unit tests). In contrast, KodCode comprises question-solution-test triplets that are systematically validated via a self-verification procedure. Our pipeline begins by synthesizing a broad range of coding questions, then generates solutions and test cases with additional attempts allocated to challenging problems. Finally, post-training data synthesis is done by rewriting questions into diverse formats and generating responses under a test-based reject sampling procedure from a reasoning model (DeepSeek R1). This pipeline yields a large-scale, robust and diverse coding dataset. KodCode is suitable for supervised fine-tuning and the paired unit tests also provide great potential for RL tuning. Fine-tuning experiments on coding benchmarks (HumanEval(+), MBPP(+), BigCodeBench, and LiveCodeBench) demonstrate that KodCode-tuned models achieve state-of-the-art performance, surpassing models like Qwen2.5-Coder-32B-Instruct and DeepSeek-R1-Distill-Llama-70B.

Misinformation is a complex societal issue, and mitigating solutions are difficult to create due to data deficiencies. To address this problem, we have curated the largest collection of (mis)information datasets in the literature, totaling 75. From these, we evaluated the quality of all of the 36 datasets that consist of statements or claims. We assess these datasets to identify those with solid foundations for empirical work and those with flaws that could result in misleading and non-generalizable results, such as insufficient label quality, spurious correlations, or political bias. We further provide state-of-the-art baselines on all these datasets, but show that regardless of label quality, categorical labels may no longer give an accurate evaluation of detection model performance. We discuss alternatives to mitigate this problem. Overall, this guide aims to provide a roadmap for obtaining higher quality data and conducting more effective evaluations, ultimately improving research in misinformation detection. All datasets and other artifacts are available at https://misinfo-datasets.complexdatalab.com/.

Zipf's law appears in many application areas but does not have a closed form expression, which may make its use cumbersome. Since it coincides with the truncated version of the Zeta distribution, in this paper we propose three approximate closed form expressions for the truncated Zeta distribution, which may be employed for Zipf's law as well. The three approximations are based on the replacement of the sum occurring in Zipf's law with an integral, and are named respectively the integral approximation, the average integral approximation, and the trapezoidal approximation. While the first one is shown to be of little use, the trapezoidal approximation exhibits an error which is typically lower than 1\%, but is as low as 0.1\% for the range of values of the Zipf parameter below 1.

Deep learning techniques are increasingly applied to scientific problems, where the precision of networks is crucial. Despite being deemed as universal function approximators, neural networks, in practice, struggle to reduce the prediction errors below O(10^{-5}) even with large network size and extended training iterations. To address this issue, we developed the multi-stage neural networks that divides the training process into different stages, with each stage using a new network that is optimized to fit the residue from the previous stage. Across successive stages, the residue magnitudes decreases substantially and follows an inverse power-law relationship with the residue frequencies. The multi-stage neural networks effectively mitigate the spectral biases associated with regular neural networks, enabling them to capture the high frequency feature of target functions. We demonstrate that the prediction error from the multi-stage training for both regression problems and physics-informed neural networks can nearly reach the machine-precision O(10^{-16}) of double-floating point within a finite number of iterations. Such levels of accuracy are rarely attainable using single neural networks alone.

Static analysis is a cornerstone for software vulnerability detection, yet it often struggles with the classic precision-scalability trade-off. In practice, such tools often produce high false positive rates, particularly in large codebases like the Linux kernel. This imprecision can arise from simplified vulnerability modeling and over-approximation of path and data constraints. While large language models (LLMs) show promise in code understanding, their naive application to program analysis yields unreliable results due to inherent reasoning limitations. We introduce BugLens, a post-refinement framework that significantly improves static analysis precision. BugLens guides an LLM to follow traditional analysis steps by assessing buggy code patterns for security impact and validating the constraints associated with static warnings. Evaluated on real-world Linux kernel bugs, BugLens raises precision from 0.10 (raw) and 0.50 (semi-automated refinement) to 0.72, substantially reducing false positives and revealing four previously unreported vulnerabilities. Our results suggest that a structured LLM-based workflow can meaningfully enhance the effectiveness of static analysis tools.

With the growing interest on Large Language Models (LLMs) for fault localization and program repair, ensuring the integrity and generalizability of the LLM-based methods becomes paramount. The code in existing widely-adopted benchmarks for these tasks was written before the the bloom of LLMs and may be included in the training data of existing popular LLMs, thereby suffering from the threat of data leakage, leading to misleadingly optimistic performance metrics. To address this issue, we introduce "ConDefects", a novel dataset of real faults meticulously curated to eliminate such overlap. ConDefects contains 1,254 Java faulty programs and 1,625 Python faulty programs. All these programs are sourced from the online competition platform AtCoder and were produced between October 2021 and September 2023. We pair each fault with fault locations and the corresponding repaired code versions, making it tailored for in fault localization and program repair related research. We also provide interfaces for selecting subsets based on different time windows and coding task difficulties. While inspired by LLM-based tasks, ConDefects can be adopted for benchmarking ALL types of fault localization and program repair methods. The dataset is publicly available, and a demo video can be found at https://www.youtube.com/watch?v=22j15Hj5ONk.

Knowledge distillation (KD) is a general neural network training approach that uses a teacher model to guide the student model. Existing works mainly study KD from the network output side (e.g., trying to design a better KD loss function), while few have attempted to understand it from the input side. Especially, its interplay with data augmentation (DA) has not been well understood. In this paper, we ask: Why do some DA schemes (e.g., CutMix) inherently perform much better than others in KD? What makes a "good" DA in KD? Our investigation from a statistical perspective suggests that a good DA scheme should reduce the covariance of the teacher-student cross-entropy. A practical metric, the stddev of teacher's mean probability (T. stddev), is further presented and well justified empirically. Besides the theoretical understanding, we also introduce a new entropy-based data-mixing DA scheme, CutMixPick, to further enhance CutMix. Extensive empirical studies support our claims and demonstrate how we can harvest considerable performance gains simply by using a better DA scheme in knowledge distillation.

Autoencoders have been proposed as a powerful tool for model-independent anomaly detection in high-energy physics. The operating principle is that events which do not belong to the space of training data will be reconstructed poorly, thus flagging them as anomalies. We point out that in a variety of examples of interest, the connection between large reconstruction error and anomalies is not so clear. In particular, for data sets with nontrivial topology, there will always be points that erroneously seem anomalous due to global issues. Conversely, neural networks typically have an inductive bias or prior to locally interpolate such that undersampled or rare events may be reconstructed with small error, despite actually being the desired anomalies. Taken together, these facts are in tension with the simple picture of the autoencoder as an anomaly detector. Using a series of illustrative low-dimensional examples, we show explicitly how the intrinsic and extrinsic topology of the dataset affects the behavior of an autoencoder and how this topology is manifested in the latent space representation during training. We ground this analysis in the discussion of a mock "bump hunt" in which the autoencoder fails to identify an anomalous "signal" for reasons tied to the intrinsic topology of n-particle phase space.

Source code is rarely written in isolation. It depends significantly on the programmatic context, such as the class that the code would reside in. To study this phenomenon, we introduce the task of generating class member functions given English documentation and the programmatic context provided by the rest of the class. This task is challenging because the desired code can vary greatly depending on the functionality the class provides (e.g., a sort function may or may not be available when we are asked to "return the smallest element" in a particular member variable list). We introduce CONCODE, a new large dataset with over 100,000 examples consisting of Java classes from online code repositories, and develop a new encoder-decoder architecture that models the interaction between the method documentation and the class environment. We also present a detailed error analysis suggesting that there is significant room for future work on this task.

Distribution inference, sometimes called property inference, infers statistical properties about a training set from access to a model trained on that data. Distribution inference attacks can pose serious risks when models are trained on private data, but are difficult to distinguish from the intrinsic purpose of statistical machine learning -- namely, to produce models that capture statistical properties about a distribution. Motivated by Yeom et al.'s membership inference framework, we propose a formal definition of distribution inference attacks that is general enough to describe a broad class of attacks distinguishing between possible training distributions. We show how our definition captures previous ratio-based property inference attacks as well as new kinds of attack including revealing the average node degree or clustering coefficient of a training graph. To understand distribution inference risks, we introduce a metric that quantifies observed leakage by relating it to the leakage that would occur if samples from the training distribution were provided directly to the adversary. We report on a series of experiments across a range of different distributions using both novel black-box attacks and improved versions of the state-of-the-art white-box attacks. Our results show that inexpensive attacks are often as effective as expensive meta-classifier attacks, and that there are surprising asymmetries in the effectiveness of attacks. Code is available at https://github.com/iamgroot42/FormEstDistRisks

Generative search engines and deep research LLM agents promise trustworthy, source-grounded synthesis, yet users regularly encounter overconfidence, weak sourcing, and confusing citation practices. We introduce DeepTRACE, a novel sociotechnically grounded audit framework that turns prior community-identified failure cases into eight measurable dimensions spanning answer text, sources, and citations. DeepTRACE uses statement-level analysis (decomposition, confidence scoring) and builds citation and factual-support matrices to audit how systems reason with and attribute evidence end-to-end. Using automated extraction pipelines for popular public models (e.g., GPT-4.5/5, You.com, Perplexity, Copilot/Bing, Gemini) and an LLM-judge with validated agreement to human raters, we evaluate both web-search engines and deep-research configurations. Our findings show that generative search engines and deep research agents frequently produce one-sided, highly confident responses on debate queries and include large fractions of statements unsupported by their own listed sources. Deep-research configurations reduce overconfidence and can attain high citation thoroughness, but they remain highly one-sided on debate queries and still exhibit large fractions of unsupported statements, with citation accuracy ranging from 40--80% across systems.

Advances in natural language processing, such as transfer learning from pre-trained language models, have impacted how models are trained for programming language tasks too. Previous research primarily explored code pre-training and expanded it through multi-modality and multi-tasking, yet the data for downstream tasks remain modest in size. Focusing on data utilization for downstream tasks, we propose and adapt augmentation methods that yield consistent improvements in code translation and summarization by up to 6.9% and 7.5% respectively. Further analysis suggests that our methods work orthogonally and show benefits in output code style and numeric consistency. We also discuss test data imperfections.

Neural networks (NNs) are increasingly used in always-on safety-critical applications deployed on hardware accelerators (NN-HAs) employing various memory technologies. Reliable continuous operation of NN is essential for safety-critical applications. During online operation, NNs are susceptible to single and multiple permanent and soft errors due to factors such as radiation, aging, and thermal effects. Explicit NN-HA testing methods cannot detect transient faults during inference, are unsuitable for always-on applications, and require extensive test vector generation and storage. Therefore, in this paper, we propose the uncertainty fingerprint approach representing the online fault status of NN. Furthermore, we propose a dual head NN topology specifically designed to produce uncertainty fingerprints and the primary prediction of the NN in a single shot. During the online operation, by matching the uncertainty fingerprint, we can concurrently self-test NNs with up to 100% coverage with a low false positive rate while maintaining a similar performance of the primary task. Compared to existing works, memory overhead is reduced by up to 243.7 MB, multiply and accumulate (MAC) operation is reduced by up to 10000times, and false-positive rates are reduced by up to 89%.

We present Azimuth, an open-source and easy-to-use tool to perform error analysis for text classification. Compared to other stages of the ML development cycle, such as model training and hyper-parameter tuning, the process and tooling for the error analysis stage are less mature. However, this stage is critical for the development of reliable and trustworthy AI systems. To make error analysis more systematic, we propose an approach comprising dataset analysis and model quality assessment, which Azimuth facilitates. We aim to help AI practitioners discover and address areas where the model does not generalize by leveraging and integrating a range of ML techniques, such as saliency maps, similarity, uncertainty, and behavioral analyses, all in one tool. Our code and documentation are available at github.com/servicenow/azimuth.

Anomaly detection is the task of identifying examples that do not behave as expected. Because anomalies are rare and unexpected events, collecting real anomalous examples is often challenging in several applications. In addition, learning an anomaly detector with limited (or no) anomalies often yields poor prediction performance. One option is to employ auxiliary synthetic anomalies to improve the model training. However, synthetic anomalies may be of poor quality: anomalies that are unrealistic or indistinguishable from normal samples may deteriorate the detector's performance. Unfortunately, no existing methods quantify the quality of auxiliary anomalies. We fill in this gap and propose the expected anomaly posterior (EAP), an uncertainty-based score function that measures the quality of auxiliary anomalies by quantifying the total uncertainty of an anomaly detector. Experimentally on 40 benchmark datasets of images and tabular data, we show that EAP outperforms 12 adapted data quality estimators in the majority of cases.

We present an accessible first course on diffusion models and flow matching for machine learning, aimed at a technical audience with no diffusion experience. We try to simplify the mathematical details as much as possible (sometimes heuristically), while retaining enough precision to derive correct algorithms.

The study of jet-inflated X-ray cavities provides a powerful insight into the energetics of hot galactic atmospheres and radio-mechanical AGN feedback. By estimating the volumes of X-ray cavities, the total energy and thus also the corresponding mechanical jet power required for their inflation can be derived. Properly estimating their total extent is, however, non-trivial, prone to biases, nearly impossible for poor-quality data, and so far has been done manually by scientists. We present a novel and automated machine-learning pipeline called Cavity Detection Tool (CADET), developed to detect and estimate the sizes of X-ray cavities from raw Chandra images. The pipeline consists of a convolutional neural network trained for producing pixel-wise cavity predictions and a DBSCAN clustering algorithm, which decomposes the predictions into individual cavities. The convolutional network was trained using mock observations of early-type galaxies simulated to resemble real noisy Chandra-like images. The network's performance has been tested on simulated data obtaining an average cavity volume error of 14 % at an 89 % true-positive rate. For simulated images without any X-ray cavities inserted, we obtain a 5 % false-positive rate. When applied to real Chandra images, the pipeline recovered 91 out of 100 previously known X-ray cavities in nearby early-type galaxies and all 14 cavities in chosen galaxy clusters. Besides that, the CADET pipeline discovered 8 new cavity pairs in atmospheres of early-type galaxies and galaxy clusters (IC4765, NGC533, NGC2300, NGC3091, NGC4073, NGC4125, NGC4472, NGC5129) and a number of potential cavity candidates.

Large Language Models (LLMs) are now integral across various domains and have demonstrated impressive performance. Progress, however, rests on the premise that benchmark scores are both accurate and reproducible. We demonstrate that the reproducibility of LLM performance is fragile: changing system configuration such as evaluation batch size, GPU count, and GPU version can introduce significant difference in the generated responses. This issue is especially pronounced in reasoning models, where minor rounding differences in early tokens can cascade into divergent chains of thought, ultimately affecting accuracy. For instance, under bfloat16 precision with greedy decoding, a reasoning model like DeepSeek-R1-Distill-Qwen-7B can exhibit up to 9% variation in accuracy and 9,000 tokens difference in response length due to differences in GPU count, type, and evaluation batch size. We trace the root cause of this variability to the non-associative nature of floating-point arithmetic under limited numerical precision. This work presents the first systematic investigation into how numerical precision affects reproducibility in LLM inference. Through carefully controlled experiments across various hardware, software, and precision settings, we quantify when and how model outputs diverge. Our analysis reveals that floating-point precision -- while critical for reproducibility -- is often neglected in evaluation practices. Inspired by this, we develop a lightweight inference pipeline, dubbed LayerCast, that stores weights in 16-bit precision but performs all computations in FP32, balancing memory efficiency with numerical stability. Code is available at https://github.com/nanomaoli/llm_reproducibility.

Computers calculate transcendental functions by approximating them through the composition of a few limited-precision instructions. For example, an exponential can be calculated with a Taylor series. These approximation methods were developed over the centuries by mathematicians, who emphasized the attainability of arbitrary precision. Computers, however, operate on few limited precision types, such as the popular float32. In this study, we show that when aiming for limited precision, existing approximation methods can be outperformed by programs automatically discovered from scratch by a simple evolutionary algorithm. In particular, over real numbers, our method can approximate the exponential function reaching orders of magnitude more precision for a given number of operations when compared to previous approaches. More practically, over float32 numbers and constrained to less than 1 ULP of error, the same method attains a speedup over baselines by generating code that triggers better XLA/LLVM compilation paths. In other words, in both cases, evolution searched a vast space of possible programs, without knowledge of mathematics, to discover previously unknown optimized approximations to high precision, for the first time. We also give evidence that these results extend beyond the exponential. The ubiquity of transcendental functions suggests that our method has the potential to reduce the cost of scientific computing applications.

Anomaly detection methods identify examples that do not follow the expected behaviour, typically in an unsupervised fashion, by assigning real-valued anomaly scores to the examples based on various heuristics. These scores need to be transformed into actual predictions by thresholding, so that the proportion of examples marked as anomalies equals the expected proportion of anomalies, called contamination factor. Unfortunately, there are no good methods for estimating the contamination factor itself. We address this need from a Bayesian perspective, introducing a method for estimating the posterior distribution of the contamination factor of a given unlabeled dataset. We leverage on outputs of several anomaly detectors as a representation that already captures the basic notion of anomalousness and estimate the contamination using a specific mixture formulation. Empirically on 22 datasets, we show that the estimated distribution is well-calibrated and that setting the threshold using the posterior mean improves the anomaly detectors' performance over several alternative methods. All code is publicly available for full reproducibility.

Evaluating the performance of machine learning models under distribution shift is challenging, especially when we only have unlabeled data from the shifted (target) domain, along with labeled data from the original (source) domain. Recent work suggests that the notion of disagreement, the degree to which two models trained with different randomness differ on the same input, is a key to tackle this problem. Experimentally, disagreement and prediction error have been shown to be strongly connected, which has been used to estimate model performance. Experiments have led to the discovery of the disagreement-on-the-line phenomenon, whereby the classification error under the target domain is often a linear function of the classification error under the source domain; and whenever this property holds, disagreement under the source and target domain follow the same linear relation. In this work, we develop a theoretical foundation for analyzing disagreement in high-dimensional random features regression; and study under what conditions the disagreement-on-the-line phenomenon occurs in our setting. Experiments on CIFAR-10-C, Tiny ImageNet-C, and Camelyon17 are consistent with our theory and support the universality of the theoretical findings.

Driven by new types of wireless devices and the proliferation of bandwidth-intensive applications, data traffic and the corresponding network load are increasing dramatically. Network densification has been recognized as a promising and efficient way to provide higher network capacity and enhanced coverage. Most prior work on performance analysis of ultra-dense networks (UDNs) has focused on random spatial deployment with idealized singular path loss models and Rayleigh fading. In this paper, we consider a more precise and general model, which incorporates multi-slope path loss and general fading distributions. We derive the tail behavior and scaling laws for the coverage probability and the capacity considering strongest base station association in a Poisson field network. Our analytical results identify the regimes in which the signal-to-interference-plus-noise ratio (SINR) either asymptotically grows, saturates, or decreases with increasing network density. We establish general results on when UDNs lead to worse or even zero SINR coverage and capacity, and we provide crisp insights on the fundamental limits of wireless network densification.

In a recent paper Juodis and Reese (2022) (JR) show that the application of the CD test proposed by Pesaran (2004) to residuals from panels with latent factors results in over-rejection. They propose a randomized test statistic to correct for over-rejection, and add a screening component to achieve power. This paper considers the same problem but from a different perspective, and shows that the standard CD test remains valid if the latent factors are weak in the sense the strength is less than half. In the case where latent factors are strong, we propose a bias-corrected version, CD*, which is shown to be asymptotically standard normal under the null of error cross-sectional independence and have power against network type alternatives. This result is shown to hold for pure latent factor models as well as for panel regression models with latent factors. The case where the errors are serially correlated is also considered. Small sample properties of the CD* test are investigated by Monte Carlo experiments and are shown to have the correct size for strong and weak factors as well as for Gaussian and non-Gaussian errors. In contrast, it is found that JR's test tends to over-reject in the case of panels with non-Gaussian errors, and has low power against spatial network alternatives. In an empirical application, using the CD* test, it is shown that there remains spatial error dependence in a panel data model for real house price changes across 377 Metropolitan Statistical Areas in the U.S., even after the effects of latent factors are filtered out.

Monitoring machine learning models once they are deployed is challenging. It is even more challenging to decide when to retrain models in real-case scenarios when labeled data is beyond reach, and monitoring performance metrics becomes unfeasible. In this work, we use non-parametric bootstrapped uncertainty estimates and SHAP values to provide explainable uncertainty estimation as a technique that aims to monitor the deterioration of machine learning models in deployment environments, as well as determine the source of model deterioration when target labels are not available. Classical methods are purely aimed at detecting distribution shift, which can lead to false positives in the sense that the model has not deteriorated despite a shift in the data distribution. To estimate model uncertainty we construct prediction intervals using a novel bootstrap method, which improves upon the work of Kumar & Srivastava (2012). We show that both our model deterioration detection system as well as our uncertainty estimation method achieve better performance than the current state-of-the-art. Finally, we use explainable AI techniques to gain an understanding of the drivers of model deterioration. We release an open source Python package, doubt, which implements our proposed methods, as well as the code used to reproduce our experiments.

We derive a simple and model-independent formula for the change in the generalization gap due to a gradient descent update. We then compare the change in the test error for stochastic gradient descent to the change in test error from an equivalent number of gradient descent updates and show explicitly that stochastic gradient descent acts to regularize generalization error by decorrelating nearby updates. These calculations depends on the details of the model only through the mean and covariance of the gradient distribution, which may be readily measured for particular models of interest. We discuss further improvements to these calculations and comment on possible implications for stochastic optimization.

Software maintenance faces a persistent challenge with crash bugs, especially across diverse release channels catering to distinct user bases. Nightly builds, favoured by enthusiasts, often reveal crashes that are cheaper to fix but may differ significantly from those in stable releases. In this paper, we emphasize the need for a data-driven solution to predict the impact of crashes happening on nightly channels once they are released to stable channels. We also list the challenges that need to be considered when approaching this problem.

Simulation-based inference with conditional neural density estimators is a powerful approach to solving inverse problems in science. However, these methods typically treat the underlying forward model as a black box, with no way to exploit geometric properties such as equivariances. Equivariances are common in scientific models, however integrating them directly into expressive inference networks (such as normalizing flows) is not straightforward. We here describe an alternative method to incorporate equivariances under joint transformations of parameters and data. Our method -- called group equivariant neural posterior estimation (GNPE) -- is based on self-consistently standardizing the "pose" of the data while estimating the posterior over parameters. It is architecture-independent, and applies both to exact and approximate equivariances. As a real-world application, we use GNPE for amortized inference of astrophysical binary black hole systems from gravitational-wave observations. We show that GNPE achieves state-of-the-art accuracy while reducing inference times by three orders of magnitude.

Self-training is a well-known approach for semi-supervised learning. It consists of iteratively assigning pseudo-labels to unlabeled data for which the model is confident and treating them as labeled examples. For neural networks, softmax prediction probabilities are often used as a confidence measure, although they are known to be overconfident, even for wrong predictions. This phenomenon is particularly intensified in the presence of sample selection bias, i.e., when data labeling is subject to some constraint. To address this issue, we propose a novel confidence measure, called T-similarity, built upon the prediction diversity of an ensemble of linear classifiers. We provide the theoretical analysis of our approach by studying stationary points and describing the relationship between the diversity of the individual members and their performance. We empirically demonstrate the benefit of our confidence measure for three different pseudo-labeling policies on classification datasets of various data modalities. The code is available at https://github.com/ambroiseodt/tsim.

Multi-task learning is a paradigm that leverages information from related tasks to improve the performance of machine learning. Self-Admitted Technical Debt (SATD) are comments in the code that indicate not-quite-right code introduced for short-term needs, i.e., technical debt (TD). Previous research has provided evidence of a possible relationship between SATD and the existence of vulnerabilities in the code. In this work, we investigate if multi-task learning could leverage the information shared between SATD and vulnerabilities to improve the automatic detection of these issues. To this aim, we implemented VulSATD, a deep learner that detects vulnerable and SATD code based on CodeBERT, a pre-trained transformers model. We evaluated VulSATD on MADE-WIC, a fused dataset of functions annotated for TD (through SATD) and vulnerability. We compared the results using single and multi-task approaches, obtaining no significant differences even after employing a weighted loss. Our findings indicate the need for further investigation into the relationship between these two aspects of low-quality code. Specifically, it is possible that only a subset of technical debt is directly associated with security concerns. Therefore, the relationship between different types of technical debt and software vulnerabilities deserves future exploration and a deeper understanding.

We derive a minimalist but powerful deterministic denoising-diffusion model. While denoising diffusion has shown great success in many domains, its underlying theory remains largely inaccessible to non-expert users. Indeed, an understanding of graduate-level concepts such as Langevin dynamics or score matching appears to be required to grasp how it works. We propose an alternative approach that requires no more than undergrad calculus and probability. We consider two densities and observe what happens when random samples from these densities are blended (linearly interpolated). We show that iteratively blending and deblending samples produces random paths between the two densities that converge toward a deterministic mapping. This mapping can be evaluated with a neural network trained to deblend samples. We obtain a model that behaves like deterministic denoising diffusion: it iteratively maps samples from one density (e.g., Gaussian noise) to another (e.g., cat images). However, compared to the state-of-the-art alternative, our model is simpler to derive, simpler to implement, more numerically stable, achieves higher quality results in our experiments, and has interesting connections to computer graphics.

Reinforcement learning (RL) fine-tuning of large language models (LLMs) often suffers from instability due to the numerical mismatch between the training and inference policies. While prior work has attempted to mitigate this issue through algorithmic corrections or engineering alignments, we show that its root cause lies in the floating point precision itself. The widely adopted BF16, despite its large dynamic range, introduces large rounding errors that breaks the consistency between training and inference. In this work, we demonstrate that simply reverting to FP16 effectively eliminates this mismatch. The change is simple, fully supported by modern frameworks with only a few lines of code change, and requires no modification to the model architecture or learning algorithm. Our results suggest that using FP16 uniformly yields more stable optimization, faster convergence, and stronger performance across diverse tasks, algorithms and frameworks. We hope these findings motivate a broader reconsideration of precision trade-offs in RL fine-tuning.

Low-precision data types are essential in modern neural networks during both training and inference as they enhance throughput and computational capacity by better exploiting available hardware resources. Despite the incorporation of FP8 in commercially available neural network accelerators, a comprehensive exposition of its underlying mechanisms, along with rigorous performance and accuracy evaluations, is still lacking. In this work, we contribute in three significant ways. First, we analyze the implementation details and quantization options associated with FP8 for inference on the Intel Gaudi AI accelerator. Second, we empirically quantify the throughput improvements afforded by the use of FP8 at both the operator level and in end-to-end scenarios. Third, we assess the accuracy impact of various FP8 quantization methods. Our experimental results indicate that the Intel Gaudi 2 accelerator consistently achieves high computational unit utilization, frequently exceeding 90% MFU, while incurring an accuracy degradation of less than 1%.

Machine learning systems are known to be sensitive to spurious correlations between biased features of the inputs (e.g., background, texture, and secondary objects) and the corresponding labels. These features and their correlations with the labels are known as "spurious" because they tend to change with shifts in real-world data distributions, which can negatively impact the model's generalization and robustness. In this survey, we provide a comprehensive review of this issue, along with a taxonomy of current state-of-the-art methods for addressing spurious correlations in machine learning models. Additionally, we summarize existing datasets, benchmarks, and metrics to aid future research. The paper concludes with a discussion of the recent advancements and future research challenges in this field, aiming to provide valuable insights for researchers in the related domains.

We study the task of agnostically learning halfspaces under the Gaussian distribution. Specifically, given labeled examples (x,y) from an unknown distribution on R^n times { pm 1}, whose marginal distribution on x is the standard Gaussian and the labels y can be arbitrary, the goal is to output a hypothesis with 0-1 loss OPT+epsilon, where OPT is the 0-1 loss of the best-fitting halfspace. We prove a near-optimal computational hardness result for this task, under the widely believed sub-exponential time hardness of the Learning with Errors (LWE) problem. Prior hardness results are either qualitatively suboptimal or apply to restricted families of algorithms. Our techniques extend to yield near-optimal lower bounds for related problems, including ReLU regression.

A critical barrier to learning an accurate decision rule for outlier detection is the scarcity of outlier data. As such, practitioners often turn to the use of similar but imperfect outlier data from which they might transfer information to the target outlier detection task. Despite the recent empirical success of transfer learning approaches in outlier detection, a fundamental understanding of when and how knowledge can be transferred from a source to a target outlier detection task remains elusive. In this work, we adopt the traditional framework of Neyman-Pearson classification -- which formalizes supervised outlier detection -- with the added assumption that one has access to some related but imperfect outlier data. Our main results are as follows: We first determine the information-theoretic limits of the problem under a measure of discrepancy that extends some existing notions from traditional balanced classification; interestingly, unlike in balanced classification, seemingly very dissimilar sources can provide much information about a target, thus resulting in fast transfer. We then show that, in principle, these information-theoretic limits are achievable by adaptive procedures, i.e., procedures with no a priori information on the discrepancy between source and target outlier distributions.

We show that feedforward neural networks with ReLU activation generalize on low complexity data, suitably defined. Given i.i.d. data generated from a simple programming language, the minimum description length (MDL) feedforward neural network which interpolates the data generalizes with high probability. We define this simple programming language, along with a notion of description length of such networks. We provide several examples on basic computational tasks, such as checking primality of a natural number, and more. For primality testing, our theorem shows the following. Suppose that we draw an i.i.d. sample of Theta(N^{delta}ln N) numbers uniformly at random from 1 to N, where deltain (0,1). For each number x_i, let y_i = 1 if x_i is a prime and 0 if it is not. Then with high probability, the MDL network fitted to this data accurately answers whether a newly drawn number between 1 and N is a prime or not, with test error leq O(N^{-delta}). Note that the network is not designed to detect primes; minimum description learning discovers a network which does so.

Large language models (LLMs) have been widely applied to assist test generation with the source code under test provided as the context. This paper aims to answer the question: If the source code under test is incorrect, will LLMs be misguided when generating tests? The effectiveness of test cases is measured by their accuracy, coverage, and bug detection effectiveness. Our evaluation results with five open- and six closed-source LLMs on four datasets demonstrate that incorrect code can significantly mislead LLMs in generating correct, high-coverage, and bug-revealing tests. For instance, in the HumanEval dataset, LLMs achieve 80.45% test accuracy when provided with task descriptions and correct code, but only 57.12% when given task descriptions and incorrect code. For the APPS dataset, prompts with correct code yield tests that detect 39.85% of the bugs, while prompts with incorrect code detect only 19.61%. These findings have important implications for the deployment of LLM-based testing: using it on mature code may help protect against future regression, but on early-stage immature code, it may simply bake in errors. Our findings also underscore the need for further research to improve LLMs resilience against incorrect code in generating reliable and bug-revealing tests.

Finetuning large language models on instruction data is crucial for enhancing pre-trained knowledge and improving instruction-following capabilities. As instruction datasets proliferate, selecting optimal data for effective training becomes increasingly important. This work addresses the question: How can we determine the optimal subset of data for effective training? While existing research often emphasizes local criteria like instance quality for subset selection, we argue that a global approach focused on data diversity is more critical. Our method employs k-means clustering to ensure the selected subset effectively represents the full dataset. We propose an iterative refinement method inspired by active learning techniques to resample instances from clusters, reassessing each cluster's importance and sampling weight in every training iteration. This approach reduces the effect of outliers and automatically filters out clusters containing low-quality data. Through extensive evaluation across natural language reasoning, general world knowledge, code and math reasoning tasks, and by fine-tuning models from various families, we observe consistent improvements, achieving a 7% increase over random selection and a 3.8% improvement over state-of-the-art sampling methods. Our work highlights the significance of diversity-first sampling when finetuning LLMs to enhance performance across a broad array of evaluation tasks. Our code is available at https://github.com/for-ai/iterative-data-selection.

Likelihood-free inference methods typically make use of a distance between simulated and real data. A common example is the maximum mean discrepancy (MMD), which has previously been used for approximate Bayesian computation, minimum distance estimation, generalised Bayesian inference, and within the nonparametric learning framework. The MMD is commonly estimated at a root-m rate, where m is the number of simulated samples. This can lead to significant computational challenges since a large m is required to obtain an accurate estimate, which is crucial for parameter estimation. In this paper, we propose a novel estimator for the MMD with significantly improved sample complexity. The estimator is particularly well suited for computationally expensive smooth simulators with low- to mid-dimensional inputs. This claim is supported through both theoretical results and an extensive simulation study on benchmark simulators.