Daily Papers

This technical report introduces PaddleOCR 3.0, an Apache-licensed open-source toolkit for OCR and document parsing. To address the growing demand for document understanding in the era of large language models, PaddleOCR 3.0 presents three major solutions: (1) PP-OCRv5 for multilingual text recognition, (2) PP-StructureV3 for hierarchical document parsing, and (3) PP-ChatOCRv4 for key information extraction. Compared to mainstream vision-language models (VLMs), these models with fewer than 100 million parameters achieve competitive accuracy and efficiency, rivaling billion-parameter VLMs. In addition to offering a high-quality OCR model library, PaddleOCR 3.0 provides efficient tools for training, inference, and deployment, supports heterogeneous hardware acceleration, and enables developers to easily build intelligent document applications.

Currently, a substantial volume of document data exists in an unstructured format, encompassing Portable Document Format (PDF) files and images. Extracting information from these documents presents formidable challenges due to diverse table styles, complex forms, and the inclusion of different languages. Several open-source toolkits, such as Camelot, Plumb a PDF (pdfnumber), and Paddle Paddle Structure V2 (PP-StructureV2), have been developed to facilitate table extraction from PDFs or images. However, each toolkit has its limitations. Camelot and pdfnumber can solely extract tables from digital PDFs and cannot handle image-based PDFs and pictures. On the other hand, PP-StructureV2 can comprehensively extract image-based PDFs and tables from pictures. Nevertheless, it lacks the ability to differentiate between diverse application scenarios, such as wired tables and wireless tables, digital PDFs, and image-based PDFs. To address these issues, we have introduced the PDF table extraction (PdfTable) toolkit. This toolkit integrates numerous open-source models, including seven table recognition models, four Optical character recognition (OCR) recognition tools, and three layout analysis models. By refining the PDF table extraction process, PdfTable achieves adaptability across various application scenarios. We substantiate the efficacy of the PdfTable toolkit through verification on a self-labeled wired table dataset and the open-source wireless Publicly Table Reconition Dataset (PubTabNet). The PdfTable code will available on Github: https://github.com/CycloneBoy/pdf_table.

Multimodal protein language models (PLMs) integrate sequence and token-based structural information, serving as a powerful foundation for protein modeling, generation, and design. However, the reliance on tokenizing 3D structures into discrete tokens causes substantial loss of fidelity about fine-grained structural details and correlations. In this paper, we systematically elucidate the design space of multimodal PLMs to overcome their limitations. We identify tokenization loss and inaccurate structure token predictions by the PLMs as major bottlenecks. To address these, our proposed design space covers improved generative modeling, structure-aware architectures and representation learning, and data exploration. Our advancements approach finer-grained supervision, demonstrating that token-based multimodal PLMs can achieve robust structural modeling. The effective design methods dramatically improve the structure generation diversity, and notably, folding abilities of our 650M model by reducing the RMSD from 5.52 to 2.36 on PDB testset, even outperforming 3B baselines and on par with the specialized folding models.

Multimodal molecular models often suffer from 3D conformer unreliability and modality collapse, limiting their robustness and generalization. We propose MuMo, a structured multimodal fusion framework that addresses these challenges in molecular representation through two key strategies. To reduce the instability of conformer-dependent fusion, we design a Structured Fusion Pipeline (SFP) that combines 2D topology and 3D geometry into a unified and stable structural prior. To mitigate modality collapse caused by naive fusion, we introduce a Progressive Injection (PI) mechanism that asymmetrically integrates this prior into the sequence stream, preserving modality-specific modeling while enabling cross-modal enrichment. Built on a state space backbone, MuMo supports long-range dependency modeling and robust information propagation. Across 29 benchmark tasks from Therapeutics Data Commons (TDC) and MoleculeNet, MuMo achieves an average improvement of 2.7% over the best-performing baseline on each task, ranking first on 22 of them, including a 27% improvement on the LD50 task. These results validate its robustness to 3D conformer noise and the effectiveness of multimodal fusion in molecular representation. The code is available at: github.com/selmiss/MuMo.

Invariant Point Attention (IPA) is a key algorithm for geometry-aware modeling in structural biology, central to many protein and RNA models. However, its quadratic complexity limits the input sequence length. We introduce FlashIPA, a factorized reformulation of IPA that leverages hardware-efficient FlashAttention to achieve linear scaling in GPU memory and wall-clock time with sequence length. FlashIPA matches or exceeds standard IPA performance while substantially reducing computational costs. FlashIPA extends training to previously unattainable lengths, and we demonstrate this by re-training generative models without length restrictions and generating structures of thousands of residues. FlashIPA is available at https://github.com/flagshippioneering/flash_ipa.

Protein representation learning (PRL) is crucial for understanding structure-function relationships, yet current sequence- and graph-based methods fail to capture the hierarchical organization inherent in protein structures. We introduce Topotein, a comprehensive framework that applies topological deep learning to PRL through the novel Protein Combinatorial Complex (PCC) and Topology-Complete Perceptron Network (TCPNet). Our PCC represents proteins at multiple hierarchical levels -- from residues to secondary structures to complete proteins -- while preserving geometric information at each level. TCPNet employs SE(3)-equivariant message passing across these hierarchical structures, enabling more effective capture of multi-scale structural patterns. Through extensive experiments on four PRL tasks, TCPNet consistently outperforms state-of-the-art geometric graph neural networks. Our approach demonstrates particular strength in tasks such as fold classification which require understanding of secondary structure arrangements, validating the importance of hierarchical topological features for protein analysis.

The design of novel protein structures remains a challenge in protein engineering for applications across biomedicine and chemistry. In this line of work, a diffusion model over rigid bodies in 3D (referred to as frames) has shown success in generating novel, functional protein backbones that have not been observed in nature. However, there exists no principled methodological framework for diffusion on SE(3), the space of orientation preserving rigid motions in R3, that operates on frames and confers the group invariance. We address these shortcomings by developing theoretical foundations of SE(3) invariant diffusion models on multiple frames followed by a novel framework, FrameDiff, for learning the SE(3) equivariant score over multiple frames. We apply FrameDiff on monomer backbone generation and find it can generate designable monomers up to 500 amino acids without relying on a pretrained protein structure prediction network that has been integral to previous methods. We find our samples are capable of generalizing beyond any known protein structure.

Protein function prediction is a crucial task in bioinformatics, with significant implications for understanding biological processes and disease mechanisms. While the relationship between sequence and function has been extensively explored, translating protein structure to function continues to present substantial challenges. Various models, particularly, CNN and graph-based deep learning approaches that integrate structural and functional data, have been proposed to address these challenges. However, these methods often fall short in elucidating the functional significance of key residues essential for protein functionality, as they predominantly adopt a retrospective perspective, leading to suboptimal performance. Inspired by region proposal networks in computer vision, we introduce the Protein Region Proposal Network (ProteinRPN) for accurate protein function prediction. Specifically, the region proposal module component of ProteinRPN identifies potential functional regions (anchors) which are refined through the hierarchy-aware node drop pooling layer favoring nodes with defined secondary structures and spatial proximity. The representations of the predicted functional nodes are enriched using attention mechanisms and subsequently fed into a Graph Multiset Transformer, which is trained with supervised contrastive (SupCon) and InfoNCE losses on perturbed protein structures. Our model demonstrates significant improvements in predicting Gene Ontology (GO) terms, effectively localizing functional residues within protein structures. The proposed framework provides a robust, scalable solution for protein function annotation, advancing the understanding of protein structure-function relationships in computational biology.

Protein folding models have achieved groundbreaking results typically via a combination of integrating domain knowledge into the architectural blocks and training pipelines. Nonetheless, given the success of generative models across different but related problems, it is natural to question whether these architectural designs are a necessary condition to build performant models. In this paper, we introduce SimpleFold, the first flow-matching based protein folding model that solely uses general purpose transformer blocks. Protein folding models typically employ computationally expensive modules involving triangular updates, explicit pair representations or multiple training objectives curated for this specific domain. Instead, SimpleFold employs standard transformer blocks with adaptive layers and is trained via a generative flow-matching objective with an additional structural term. We scale SimpleFold to 3B parameters and train it on approximately 9M distilled protein structures together with experimental PDB data. On standard folding benchmarks, SimpleFold-3B achieves competitive performance compared to state-of-the-art baselines, in addition SimpleFold demonstrates strong performance in ensemble prediction which is typically difficult for models trained via deterministic reconstruction objectives. Due to its general-purpose architecture, SimpleFold shows efficiency in deployment and inference on consumer-level hardware. SimpleFold challenges the reliance on complex domain-specific architectures designs in protein folding, opening up an alternative design space for future progress.

Protein structure prediction is pivotal for understanding the structure-function relationship of proteins, advancing biological research, and facilitating pharmaceutical development and experimental design. While deep learning methods and the expanded availability of experimental 3D protein structures have accelerated structure prediction, the dynamic nature of protein structures has received limited attention. This study introduces an innovative 4D diffusion model incorporating molecular dynamics (MD) simulation data to learn dynamic protein structures. Our approach is distinguished by the following components: (1) a unified diffusion model capable of generating dynamic protein structures, including both the backbone and side chains, utilizing atomic grouping and side-chain dihedral angle predictions; (2) a reference network that enhances structural consistency by integrating the latent embeddings of the initial 3D protein structures; and (3) a motion alignment module aimed at improving temporal structural coherence across multiple time steps. To our knowledge, this is the first diffusion-based model aimed at predicting protein trajectories across multiple time steps simultaneously. Validation on benchmark datasets demonstrates that our model exhibits high accuracy in predicting dynamic 3D structures of proteins containing up to 256 amino acids over 32 time steps, effectively capturing both local flexibility in stable states and significant conformational changes.

Proteins are essential macromolecules defined by their amino acid sequences, which determine their three-dimensional structures and, consequently, their functions in all living organisms. Therefore, generative protein modeling necessitates a multimodal approach to simultaneously model, understand, and generate both sequences and structures. However, existing methods typically use separate models for each modality, limiting their ability to capture the intricate relationships between sequence and structure. This results in suboptimal performance in tasks that requires joint understanding and generation of both modalities. In this paper, we introduce DPLM-2, a multimodal protein foundation model that extends discrete diffusion protein language model (DPLM) to accommodate both sequences and structures. To enable structural learning with the language model, 3D coordinates are converted to discrete tokens using a lookup-free quantization-based tokenizer. By training on both experimental and high-quality synthetic structures, DPLM-2 learns the joint distribution of sequence and structure, as well as their marginals and conditionals. We also implement an efficient warm-up strategy to exploit the connection between large-scale evolutionary data and structural inductive biases from pre-trained sequence-based protein language models. Empirical evaluation shows that DPLM-2 can simultaneously generate highly compatible amino acid sequences and their corresponding 3D structures eliminating the need for a two-stage generation approach. Moreover, DPLM-2 demonstrates competitive performance in various conditional generation tasks, including folding, inverse folding, and scaffolding with multimodal motif inputs, as well as providing structure-aware representations for predictive tasks.

This paper is not motivated to seek innovation within the attention mechanism. Instead, it focuses on overcoming the existing trade-offs between accuracy and efficiency within the context of point cloud processing, leveraging the power of scale. Drawing inspiration from recent advances in 3D large-scale representation learning, we recognize that model performance is more influenced by scale than by intricate design. Therefore, we present Point Transformer V3 (PTv3), which prioritizes simplicity and efficiency over the accuracy of certain mechanisms that are minor to the overall performance after scaling, such as replacing the precise neighbor search by KNN with an efficient serialized neighbor mapping of point clouds organized with specific patterns. This principle enables significant scaling, expanding the receptive field from 16 to 1024 points while remaining efficient (a 3x increase in processing speed and a 10x improvement in memory efficiency compared with its predecessor, PTv2). PTv3 attains state-of-the-art results on over 20 downstream tasks that span both indoor and outdoor scenarios. Further enhanced with multi-dataset joint training, PTv3 pushes these results to a higher level.

Recent advances in protein structure prediction have achieved near-atomic accuracy for well-folded proteins. However, current benchmarks inadequately assess model performance in biologically challenging contexts, especially those involving intrinsically disordered regions (IDRs), limiting their utility in applications such as drug discovery, disease variant interpretation, and protein interface design. We introduce DisProtBench, a comprehensive benchmark for evaluating protein structure prediction models (PSPMs) under structural disorder and complex biological conditions. DisProtBench spans three key axes: (1) Data complexity, covering disordered regions, G protein-coupled receptor (GPCR) ligand pairs, and multimeric complexes; (2) Task diversity, benchmarking twelve leading PSPMs across structure-based tasks with unified classification, regression, and interface metrics; and (3) Interpretability, via the DisProtBench Portal, which provides precomputed 3D structures and visual error analyses. Our results reveal significant variability in model robustness under disorder, with low-confidence regions linked to functional prediction failures. Notably, global accuracy metrics often fail to predict task performance in disordered settings, emphasizing the need for function-aware evaluation. DisProtBench establishes a reproducible, extensible, and biologically grounded framework for assessing next-generation PSPMs in realistic biomedical scenarios.

Training accurate 3D human pose estimators requires large amount of 3D ground-truth data which is costly to collect. Various weakly or self supervised pose estimation methods have been proposed due to lack of 3D data. Nevertheless, these methods, in addition to 2D ground-truth poses, require either additional supervision in various forms (e.g. unpaired 3D ground truth data, a small subset of labels) or the camera parameters in multiview settings. To address these problems, we present EpipolarPose, a self-supervised learning method for 3D human pose estimation, which does not need any 3D ground-truth data or camera extrinsics. During training, EpipolarPose estimates 2D poses from multi-view images, and then, utilizes epipolar geometry to obtain a 3D pose and camera geometry which are subsequently used to train a 3D pose estimator. We demonstrate the effectiveness of our approach on standard benchmark datasets i.e. Human3.6M and MPI-INF-3DHP where we set the new state-of-the-art among weakly/self-supervised methods. Furthermore, we propose a new performance measure Pose Structure Score (PSS) which is a scale invariant, structure aware measure to evaluate the structural plausibility of a pose with respect to its ground truth. Code and pretrained models are available at https://github.com/mkocabas/EpipolarPose

Biological processes, functions, and properties are intricately linked to the ensemble of protein conformations, rather than being solely determined by a single stable conformation. In this study, we have developed P2DFlow, a generative model based on SE(3) flow matching, to predict the structural ensembles of proteins. We specifically designed a valuable prior for the flow process and enhanced the model's ability to distinguish each intermediate state by incorporating an additional dimension to describe the ensemble data, which can reflect the physical laws governing the distribution of ensembles, so that the prior knowledge can effectively guide the generation process. When trained and evaluated on the MD datasets of ATLAS, P2DFlow outperforms other baseline models on extensive experiments, successfully capturing the observable dynamic fluctuations as evidenced in crystal structure and MD simulations. As a potential proxy agent for protein molecular simulation, the high-quality ensembles generated by P2DFlow could significantly aid in understanding protein functions across various scenarios. Code is available at https://github.com/BLEACH366/P2DFlow

Proteins are essential biological macromolecules that execute life functions. Local motifs within protein structures, such as active sites, are the most critical components for linking structure to function and are key to understanding protein evolution and enabling protein engineering. Existing computational methods struggle to identify and compare these local structures, which leaves a significant gap in understanding protein structures and harnessing their functions. This study presents PLASMA, the first deep learning framework for efficient and interpretable residue-level protein substructure alignment. We reformulate the problem as a regularized optimal transport task and leverage differentiable Sinkhorn iterations. For a pair of input protein structures, PLASMA outputs a clear alignment matrix with an interpretable overall similarity score. Through extensive quantitative evaluations and three biological case studies, we demonstrate that PLASMA achieves accurate, lightweight, and interpretable residue-level alignment. Additionally, we introduce PLASMA-PF, a training-free variant that provides a practical alternative when training data are unavailable. Our method addresses a critical gap in protein structure analysis tools and offers new opportunities for functional annotation, evolutionary studies, and structure-based drug design. Reproducibility is ensured via our official implementation at https://github.com/ZW471/PLASMA-Protein-Local-Alignment.git.

The lifting of 3D structure and camera from 2D landmarks is at the cornerstone of the entire discipline of computer vision. Traditional methods have been confined to specific rigid objects, such as those in Perspective-n-Point (PnP) problems, but deep learning has expanded our capability to reconstruct a wide range of object classes (e.g. C3PDO and PAUL) with resilience to noise, occlusions, and perspective distortions. All these techniques, however, have been limited by the fundamental need to establish correspondences across the 3D training data -- significantly limiting their utility to applications where one has an abundance of "in-correspondence" 3D data. Our approach harnesses the inherent permutation equivariance of transformers to manage varying number of points per 3D data instance, withstands occlusions, and generalizes to unseen categories. We demonstrate state of the art performance across 2D-3D lifting task benchmarks. Since our approach can be trained across such a broad class of structures we refer to it simply as a 3D Lifting Foundation Model (3D-LFM) -- the first of its kind.

We introduce IntFold, a controllable foundation model for both general and specialized biomolecular structure prediction. IntFold demonstrates predictive accuracy comparable to the state-of-the-art AlphaFold3, while utilizing a superior customized attention kernel. Beyond standard structure prediction, IntFold can be adapted to predict allosteric states, constrained structures, and binding affinity through the use of individual adapters. Furthermore, we introduce a novel confidence head to estimate docking quality, offering a more nuanced assessment for challenging targets such as antibody-antigen complexes. Finally, we share insights gained during the training process of this computationally intensive model.

Discovering mutations enhancing protein-protein interactions (PPIs) is critical for advancing biomedical research and developing improved therapeutics. While machine learning approaches have substantially advanced the field, they often struggle to generalize beyond training data in practical scenarios. The contributions of this work are three-fold. First, we construct PPIRef, the largest and non-redundant dataset of 3D protein-protein interactions, enabling effective large-scale learning. Second, we leverage the PPIRef dataset to pre-train PPIformer, a new SE(3)-equivariant model generalizing across diverse protein-binder variants. We fine-tune PPIformer to predict effects of mutations on protein-protein interactions via a thermodynamically motivated adjustment of the pre-training loss function. Finally, we demonstrate the enhanced generalization of our new PPIformer approach by outperforming other state-of-the-art methods on new, non-leaking splits of standard labeled PPI mutational data and independent case studies optimizing a human antibody against SARS-CoV-2 and increasing the thrombolytic activity of staphylokinase.

Strategies for the generation of periodic discrete structures with identical two-point correlation are developed. Starting from a pair of root structures, which are not related by translation, phase inversion or axis reflections, child structures of arbitrary resolution (i.e., pixel or voxel numbers) and number of phases (i.e., material phases/species) can be generated by means of trivial embedding based phase extension, application of kernels and/or phase coalescence, such that the generated structures inherit the two-point-correlation equivalence. Proofs of the inheritance property are provided by means of the Discrete Fourier Transform theory. A Python 3 implementation of the results is offered by the authors through the Github repository https://github.com/DataAnalyticsEngineering/EQ2PC in order to make the provided results reproducible and useful for all interested readers. Examples for the generation of structures are demonstrated, together with applications in the homogenization theory of periodic media.

Cryo-electron microscopy (cryo-EM) is a technique for reconstructing the 3-dimensional (3D) structure of biomolecules (especially large protein complexes and molecular assemblies). As the resolution increases to the near-atomic scale, building protein structures de novo from cryo-EM maps becomes possible. Recently, recognition-based de novo building methods have shown the potential to streamline this process. However, it cannot build a complete structure due to the low signal-to-noise ratio (SNR) problem. At the same time, AlphaFold has led to a great breakthrough in predicting protein structures. This has inspired us to combine fragment recognition and structure prediction methods to build a complete structure. In this paper, we propose a new method named FFF that bridges protein structure prediction and protein structure recognition with flexible fitting. First, a multi-level recognition network is used to capture various structural features from the input 3D cryo-EM map. Next, protein structural fragments are generated using pseudo peptide vectors and a protein sequence alignment method based on these extracted features. Finally, a complete structural model is constructed using the predicted protein fragments via flexible fitting. Based on our benchmark tests, FFF outperforms the baseline methods for building complete protein structures.

Recent years have witnessed a surge in the development of protein foundation models, significantly improving performance in protein prediction and generative tasks ranging from 3D structure prediction and protein design to conformational dynamics. However, the capabilities and limitations associated with these models remain poorly understood due to the absence of a unified evaluation framework. To fill this gap, we introduce ProteinBench, a holistic evaluation framework designed to enhance the transparency of protein foundation models. Our approach consists of three key components: (i) A taxonomic classification of tasks that broadly encompass the main challenges in the protein domain, based on the relationships between different protein modalities; (ii) A multi-metric evaluation approach that assesses performance across four key dimensions: quality, novelty, diversity, and robustness; and (iii) In-depth analyses from various user objectives, providing a holistic view of model performance. Our comprehensive evaluation of protein foundation models reveals several key findings that shed light on their current capabilities and limitations. To promote transparency and facilitate further research, we release the evaluation dataset, code, and a public leaderboard publicly for further analysis and a general modular toolkit. We intend for ProteinBench to be a living benchmark for establishing a standardized, in-depth evaluation framework for protein foundation models, driving their development and application while fostering collaboration within the field.

Room layout estimation from multiple-perspective images is poorly investigated due to the complexities that emerge from multi-view geometry, which requires muti-step solutions such as camera intrinsic and extrinsic estimation, image matching, and triangulation. However, in 3D reconstruction, the advancement of recent 3D foundation models such as DUSt3R has shifted the paradigm from the traditional multi-step structure-from-motion process to an end-to-end single-step approach. To this end, we introduce Plane-DUSt3R, a novel method for multi-view room layout estimation leveraging the 3D foundation model DUSt3R. Plane-DUSt3R incorporates the DUSt3R framework and fine-tunes on a room layout dataset (Structure3D) with a modified objective to estimate structural planes. By generating uniform and parsimonious results, Plane-DUSt3R enables room layout estimation with only a single post-processing step and 2D detection results. Unlike previous methods that rely on single-perspective or panorama image, Plane-DUSt3R extends the setting to handle multiple-perspective images. Moreover, it offers a streamlined, end-to-end solution that simplifies the process and reduces error accumulation. Experimental results demonstrate that Plane-DUSt3R not only outperforms state-of-the-art methods on the synthetic dataset but also proves robust and effective on in the wild data with different image styles such as cartoon.Our code is available at: https://github.com/justacar/Plane-DUSt3R

We present PreF3R, Pose-Free Feed-forward 3D Reconstruction from an image sequence of variable length. Unlike previous approaches, PreF3R removes the need for camera calibration and reconstructs the 3D Gaussian field within a canonical coordinate frame directly from a sequence of unposed images, enabling efficient novel-view rendering. We leverage DUSt3R's ability for pair-wise 3D structure reconstruction, and extend it to sequential multi-view input via a spatial memory network, eliminating the need for optimization-based global alignment. Additionally, PreF3R incorporates a dense Gaussian parameter prediction head, which enables subsequent novel-view synthesis with differentiable rasterization. This allows supervising our model with the combination of photometric loss and pointmap regression loss, enhancing both photorealism and structural accuracy. Given a sequence of ordered images, PreF3R incrementally reconstructs the 3D Gaussian field at 20 FPS, therefore enabling real-time novel-view rendering. Empirical experiments demonstrate that PreF3R is an effective solution for the challenging task of pose-free feed-forward novel-view synthesis, while also exhibiting robust generalization to unseen scenes.

Antibody design is an essential yet challenging task in various domains like therapeutics and biology. There are two major defects in current learning-based methods: 1) tackling only a certain subtask of the whole antibody design pipeline, making them suboptimal or resource-intensive. 2) omitting either the framework regions or side chains, thus incapable of capturing the full-atom geometry. To address these pitfalls, we propose dynamic Multi-channel Equivariant grAph Network (dyMEAN), an end-to-end full-atom model for E(3)-equivariant antibody design given the epitope and the incomplete sequence of the antibody. Specifically, we first explore structural initialization as a knowledgeable guess of the antibody structure and then propose shadow paratope to bridge the epitope-antibody connections. Both 1D sequences and 3D structures are updated via an adaptive multi-channel equivariant encoder that is able to process protein residues of variable sizes when considering full atoms. Finally, the updated antibody is docked to the epitope via the alignment of the shadow paratope. Experiments on epitope-binding CDR-H3 design, complex structure prediction, and affinity optimization demonstrate the superiority of our end-to-end framework and full-atom modeling.

The ability to generate 3D multiphase microstructures on-demand with targeted attributes can greatly accelerate the design of advanced materials. Here, we present a conditional latent diffusion model (LDM) framework that rapidly synthesizes high-fidelity 3D multiphase microstructures tailored to user specifications. Using this approach, we generate diverse two-phase and three-phase microstructures at high resolution (volumes of 128 times 128 times 64 voxels, representing >10^6 voxels each) within seconds, overcoming the scalability and time limitations of traditional simulation-based methods. Key design features, such as desired volume fractions and tortuosities, are incorporated as controllable inputs to guide the generative process, ensuring that the output structures meet prescribed statistical and topological targets. Moreover, the framework predicts corresponding manufacturing (processing) parameters for each generated microstructure, helping to bridge the gap between digital microstructure design and experimental fabrication. While demonstrated on organic photovoltaic (OPV) active-layer morphologies, the flexible architecture of our approach makes it readily adaptable to other material systems and microstructure datasets. By combining computational efficiency, adaptability, and experimental relevance, this framework addresses major limitations of existing methods and offers a powerful tool for accelerated materials discovery.

Lightweight inference is critical for biomolecular structure prediction and other downstream tasks, enabling efficient real-world deployment and inference-time scaling for large-scale applications. In this work, we address the challenge of balancing model efficiency and prediction accuracy by making several key modifications, 1) Multi-step AF3 sampler is replaced by a few-step ODE sampler, significantly reducing computational overhead for the diffusion module part during inference; 2) In the open-source Protenix framework, a subset of pairformer or diffusion transformer blocks doesn't make contributions to the final structure prediction, presenting opportunities for architectural pruning and lightweight redesign; 3) A model incorporating an ESM module is trained to substitute the conventional MSA module, reducing MSA preprocessing time. Building on these key insights, we present Protenix-Mini, a compact and optimized model designed for efficient protein structure prediction. This streamlined version incorporates a more efficient architectural design with a two-step Ordinary Differential Equation (ODE) sampling strategy. By eliminating redundant Transformer components and refining the sampling process, Protenix-Mini significantly reduces model complexity with slight accuracy drop. Evaluations on benchmark datasets demonstrate that it achieves high-fidelity predictions, with only a negligible 1 to 5 percent decrease in performance on benchmark datasets compared to its full-scale counterpart. This makes Protenix-Mini an ideal choice for applications where computational resources are limited but accurate structure prediction remains crucial.

Recent advances in dense 3D reconstruction have led to significant progress, yet achieving accurate unified geometric prediction remains a major challenge. Most existing methods are limited to predicting a single geometry quantity from input images. However, geometric quantities such as depth, surface normals, and point maps are inherently correlated, and estimating them in isolation often fails to ensure consistency, thereby limiting both accuracy and practical applicability. This motivates us to explore a unified framework that explicitly models the structural coupling among different geometric properties to enable joint regression. In this paper, we present Dens3R, a 3D foundation model designed for joint geometric dense prediction and adaptable to a wide range of downstream tasks. Dens3R adopts a two-stage training framework to progressively build a pointmap representation that is both generalizable and intrinsically invariant. Specifically, we design a lightweight shared encoder-decoder backbone and introduce position-interpolated rotary positional encoding to maintain expressive power while enhancing robustness to high-resolution inputs. By integrating image-pair matching features with intrinsic invariance modeling, Dens3R accurately regresses multiple geometric quantities such as surface normals and depth, achieving consistent geometry perception from single-view to multi-view inputs. Additionally, we propose a post-processing pipeline that supports geometrically consistent multi-view inference. Extensive experiments demonstrate the superior performance of Dens3R across various dense 3D prediction tasks and highlight its potential for broader applications.

Proteins power a vast array of functional processes in living cells. The capability to create new proteins with designed structures and functions would thus enable the engineering of cellular behavior and development of protein-based therapeutics and materials. Structure-based protein design aims to find structures that are designable (can be realized by a protein sequence), novel (have dissimilar geometry from natural proteins), and diverse (span a wide range of geometries). While advances in protein structure prediction have made it possible to predict structures of novel protein sequences, the combinatorially large space of sequences and structures limits the practicality of search-based methods. Generative models provide a compelling alternative, by implicitly learning the low-dimensional structure of complex data distributions. Here, we leverage recent advances in denoising diffusion probabilistic models and equivariant neural networks to develop Genie, a generative model of protein structures that performs discrete-time diffusion using a cloud of oriented reference frames in 3D space. Through in silico evaluations, we demonstrate that Genie generates protein backbones that are more designable, novel, and diverse than existing models. This indicates that Genie is capturing key aspects of the distribution of protein structure space and facilitates protein design with high success rates. Code for generating new proteins and training new versions of Genie is available at https://github.com/aqlaboratory/genie.

Despite substantial progress in text-to-video generation, achieving precise and flexible control over fine-grained spatiotemporal attributes remains a significant unresolved challenge in video generation research. To address these limitations, we introduce VCtrl (also termed PP-VCtrl), a novel framework designed to enable fine-grained control over pre-trained video diffusion models in a unified manner. VCtrl integrates diverse user-specified control signals-such as Canny edges, segmentation masks, and human keypoints-into pretrained video diffusion models via a generalizable conditional module capable of uniformly encoding multiple types of auxiliary signals without modifying the underlying generator. Additionally, we design a unified control signal encoding pipeline and a sparse residual connection mechanism to efficiently incorporate control representations. Comprehensive experiments and human evaluations demonstrate that VCtrl effectively enhances controllability and generation quality. The source code and pre-trained models are publicly available and implemented using the PaddlePaddle framework at http://github.com/PaddlePaddle/PaddleMIX/tree/develop/ppdiffusers/examples/ppvctrl.

Structure-from-motion (SfM) is a long-standing problem in the computer vision community, which aims to reconstruct the camera poses and 3D structure of a scene from a set of unconstrained 2D images. Classical frameworks solve this problem in an incremental manner by detecting and matching keypoints, registering images, triangulating 3D points, and conducting bundle adjustment. Recent research efforts have predominantly revolved around harnessing the power of deep learning techniques to enhance specific elements (e.g., keypoint matching), but are still based on the original, non-differentiable pipeline. Instead, we propose a new deep pipeline VGGSfM, where each component is fully differentiable and thus can be trained in an end-to-end manner. To this end, we introduce new mechanisms and simplifications. First, we build on recent advances in deep 2D point tracking to extract reliable pixel-accurate tracks, which eliminates the need for chaining pairwise matches. Furthermore, we recover all cameras simultaneously based on the image and track features instead of gradually registering cameras. Finally, we optimise the cameras and triangulate 3D points via a differentiable bundle adjustment layer. We attain state-of-the-art performance on three popular datasets, CO3D, IMC Phototourism, and ETH3D.

The recognition capabilities of current state-of-the-art 3D models are limited by datasets with a small number of annotated data and a pre-defined set of categories. In its 2D counterpart, recent advances have shown that similar problems can be significantly alleviated by employing knowledge from other modalities, such as language. Inspired by this, leveraging multimodal information for 3D modality could be promising to improve 3D understanding under the restricted data regime, but this line of research is not well studied. Therefore, we introduce ULIP to learn a unified representation of images, texts, and 3D point clouds by pre-training with object triplets from the three modalities. To overcome the shortage of training triplets, ULIP leverages a pre-trained vision-language model that has already learned a common visual and textual space by training with massive image-text pairs. Then, ULIP learns a 3D representation space aligned with the common image-text space, using a small number of automatically synthesized triplets. ULIP is agnostic to 3D backbone networks and can easily be integrated into any 3D architecture. Experiments show that ULIP effectively improves the performance of multiple recent 3D backbones by simply pre-training them on ShapeNet55 using our framework, achieving state-of-the-art performance in both standard 3D classification and zero-shot 3D classification on ModelNet40 and ScanObjectNN. ULIP also improves the performance of PointMLP by around 3% in 3D classification on ScanObjectNN, and outperforms PointCLIP by 28.8% on top-1 accuracy for zero-shot 3D classification on ModelNet40. Our code and pre-trained models are released at https://github.com/salesforce/ULIP.

Innovations like protein diffusion have enabled significant progress in de novo protein design, which is a vital topic in life science. These methods typically depend on protein structure encoders to model residue backbone frames, where atoms do not exist. Most prior encoders rely on atom-wise features, such as angles and distances between atoms, which are not available in this context. Thus far, only several simple encoders, such as IPA, have been proposed for this scenario, exposing the frame modeling as a bottleneck. In this work, we proffer the Vector Field Network (VFN), which enables network layers to perform learnable vector computations between coordinates of frame-anchored virtual atoms, thus achieving a higher capability for modeling frames. The vector computation operates in a manner similar to a linear layer, with each input channel receiving 3D virtual atom coordinates instead of scalar values. The multiple feature vectors output by the vector computation are then used to update the residue representations and virtual atom coordinates via attention aggregation. Remarkably, VFN also excels in modeling both frames and atoms, as the real atoms can be treated as the virtual atoms for modeling, positioning VFN as a potential universal encoder. In protein diffusion (frame modeling), VFN exhibits an impressive performance advantage over IPA, excelling in terms of both designability (67.04% vs. 53.58%) and diversity (66.54% vs. 51.98%). In inverse folding (frame and atom modeling), VFN outperforms the previous SoTA model, PiFold (54.7% vs. 51.66%), on sequence recovery rate. We also propose a method of equipping VFN with the ESM model, which significantly surpasses the previous ESM-based SoTA (62.67% vs. 55.65%), LM-Design, by a substantial margin.

Reconstructing 3D objects from a single image guided by pretrained diffusion models has demonstrated promising outcomes. However, due to utilizing the case-agnostic rigid strategy, their generalization ability to arbitrary cases and the 3D consistency of reconstruction are still poor. In this work, we propose Consistent123, a case-aware two-stage method for highly consistent 3D asset reconstruction from one image with both 2D and 3D diffusion priors. In the first stage, Consistent123 utilizes only 3D structural priors for sufficient geometry exploitation, with a CLIP-based case-aware adaptive detection mechanism embedded within this process. In the second stage, 2D texture priors are introduced and progressively take on a dominant guiding role, delicately sculpting the details of the 3D model. Consistent123 aligns more closely with the evolving trends in guidance requirements, adaptively providing adequate 3D geometric initialization and suitable 2D texture refinement for different objects. Consistent123 can obtain highly 3D-consistent reconstruction and exhibits strong generalization ability across various objects. Qualitative and quantitative experiments show that our method significantly outperforms state-of-the-art image-to-3D methods. See https://Consistent123.github.io for a more comprehensive exploration of our generated 3D assets.

AlphaFold predicts protein structures from the amino acid sequence at or near experimental resolution, solving the 50-year-old protein folding challenge, leading to progress by transforming large-scale genomics data into protein structures. AlphaFold will also greatly change the scientific research model from low-throughput to high-throughput manner. The AlphaFold framework is a mixture of two types of workloads: MSA construction based on CPUs and model inference on GPUs. The first CPU stage dominates the overall runtime, taking hours for a single protein due to the large database sizes and I/O bottlenecks. However, GPUs in this CPU stage remain idle, resulting in low GPU utilization and restricting the capacity of large-scale structure predictions. Therefore, we proposed ParaFold, an open-source parallel version of AlphaFold for high throughput protein structure predictions. ParaFold separates the CPU and GPU parts to enable large-scale structure predictions. ParaFold also effectively reduces the CPU and GPU runtime with two optimizations without compromising the quality of prediction results: using multi-threaded parallelism on CPUs and using optimized JAX compilation on GPUs. We evaluated ParaFold with three datasets of different size and protein lengths. We evaluated the accuracy and efficiency of optimizations on CPUs and GPUs, and showed the large-scale prediction capability by running ParaFold inferences of 19,704 small proteins in five hours on one NVIDIA DGX-2. Using the JAX compile optimization, ParaFold attained a 13.8X average speedup over AlphaFold. ParaFold offers a rapid and effective approach for high-throughput structure predictions, leveraging the predictive power by running on supercomputers, with shorter time, and at a lower cost. The development of ParaFold will greatly speed up high-throughput studies and render the protein "structure-omics" feasible.

Document layout analysis is a critical preprocessing step in document intelligence, enabling the detection and localization of structural elements such as titles, text blocks, tables, and formulas. Despite its importance, existing layout detection models face significant challenges in generalizing across diverse document types, handling complex layouts, and achieving real-time performance for large-scale data processing. To address these limitations, we present PP-DocLayout, which achieves high precision and efficiency in recognizing 23 types of layout regions across diverse document formats. To meet different needs, we offer three models of varying scales. PP-DocLayout-L is a high-precision model based on the RT-DETR-L detector, achieving 90.4% mAP@0.5 and an end-to-end inference time of 13.4 ms per page on a T4 GPU. PP-DocLayout-M is a balanced model, offering 75.2% mAP@0.5 with an inference time of 12.7 ms per page on a T4 GPU. PP-DocLayout-S is a high-efficiency model designed for resource-constrained environments and real-time applications, with an inference time of 8.1 ms per page on a T4 GPU and 14.5 ms on a CPU. This work not only advances the state of the art in document layout analysis but also provides a robust solution for constructing high-quality training data, enabling advancements in document intelligence and multimodal AI systems. Code and models are available at https://github.com/PaddlePaddle/PaddleX .

Antibodies are Y-shaped proteins that neutralize pathogens and constitute the core of our adaptive immune system. De novo generation of new antibodies that target specific antigens holds the key to accelerating vaccine discovery. However, this co-design of the amino acid sequence and the 3D structure subsumes and accentuates some central challenges from multiple tasks, including protein folding (sequence to structure), inverse folding (structure to sequence), and docking (binding). We strive to surmount these challenges with a new generative model AbODE that extends graph PDEs to accommodate both contextual information and external interactions. Unlike existing approaches, AbODE uses a single round of full-shot decoding and elicits continuous differential attention that encapsulates and evolves with latent interactions within the antibody as well as those involving the antigen. We unravel fundamental connections between AbODE and temporal networks as well as graph-matching networks. The proposed model significantly outperforms existing methods on standard metrics across benchmarks.

Recently, efficient fine-tuning of large-scale pre-trained models has attracted increasing research interests, where linear probing (LP) as a fundamental module is involved in exploiting the final representations for task-dependent classification. However, most of the existing methods focus on how to effectively introduce a few of learnable parameters, and little work pays attention to the commonly used LP module. In this paper, we propose a novel Moment Probing (MP) method to further explore the potential of LP. Distinguished from LP which builds a linear classification head based on the mean of final features (e.g., word tokens for ViT) or classification tokens, our MP performs a linear classifier on feature distribution, which provides the stronger representation ability by exploiting richer statistical information inherent in features. Specifically, we represent feature distribution by its characteristic function, which is efficiently approximated by using first- and second-order moments of features. Furthermore, we propose a multi-head convolutional cross-covariance (MHC^3) to compute second-order moments in an efficient and effective manner. By considering that MP could affect feature learning, we introduce a partially shared module to learn two recalibrating parameters (PSRP) for backbones based on MP, namely MP_{+}. Extensive experiments on ten benchmarks using various models show that our MP significantly outperforms LP and is competitive with counterparts at less training cost, while our MP_{+} achieves state-of-the-art performance.

Recent advancements in 2D-to-3D perception have significantly improved the understanding of 3D scenes from 2D images. However, existing methods face critical challenges, including limited generalization across scenes, suboptimal perception accuracy, and slow reconstruction speeds. To address these limitations, we propose Perception-Efficient 3D Reconstruction (PE3R), a novel framework designed to enhance both accuracy and efficiency. PE3R employs a feed-forward architecture to enable rapid 3D semantic field reconstruction. The framework demonstrates robust zero-shot generalization across diverse scenes and objects while significantly improving reconstruction speed. Extensive experiments on 2D-to-3D open-vocabulary segmentation and 3D reconstruction validate the effectiveness and versatility of PE3R. The framework achieves a minimum 9-fold speedup in 3D semantic field reconstruction, along with substantial gains in perception accuracy and reconstruction precision, setting new benchmarks in the field. The code is publicly available at: https://github.com/hujiecpp/PE3R.

We introduce POP3D, a novel framework that creates a full 360^circ-view 3D model from a single image. POP3D resolves two prominent issues that limit the single-view reconstruction. Firstly, POP3D offers substantial generalizability to arbitrary categories, a trait that previous methods struggle to achieve. Secondly, POP3D further improves reconstruction fidelity and naturalness, a crucial aspect that concurrent works fall short of. Our approach marries the strengths of four primary components: (1) a monocular depth and normal predictor that serves to predict crucial geometric cues, (2) a space carving method capable of demarcating the potentially unseen portions of the target object, (3) a generative model pre-trained on a large-scale image dataset that can complete unseen regions of the target, and (4) a neural implicit surface reconstruction method tailored in reconstructing objects using RGB images along with monocular geometric cues. The combination of these components enables POP3D to readily generalize across various in-the-wild images and generate state-of-the-art reconstructions, outperforming similar works by a significant margin. Project page: http://cg.postech.ac.kr/research/POP3D

In biological research, fluorescence staining is a key technique to reveal the locations and morphology of subcellular structures. However, it is slow, expensive, and harmful to cells. In this paper, we model it as a deep learning task termed subcellular structure prediction (SSP), aiming to predict the 3D fluorescent images of multiple subcellular structures from a 3D transmitted-light image. Unfortunately, due to the limitations of current biotechnology, each image is partially labeled in SSP. Besides, naturally, subcellular structures vary considerably in size, which causes the multi-scale issue of SSP. To overcome these challenges, we propose Re-parameterizing Mixture-of-Diverse-Experts (RepMode), a network that dynamically organizes its parameters with task-aware priors to handle specified single-label prediction tasks. In RepMode, the Mixture-of-Diverse-Experts (MoDE) block is designed to learn the generalized parameters for all tasks, and gating re-parameterization (GatRep) is performed to generate the specialized parameters for each task, by which RepMode can maintain a compact practical topology exactly like a plain network, and meanwhile achieves a powerful theoretical topology. Comprehensive experiments show that RepMode can achieve state-of-the-art overall performance in SSP.

Monocular 3D human pose estimation (HPE) methods estimate the 3D positions of joints from individual images. Existing 3D HPE approaches often use the cropped image alone as input for their models. However, the relative depths of joints cannot be accurately estimated from cropped images without the corresponding camera intrinsics, which determine the perspective relationship between 3D objects and the cropped images. In this work, we introduce Perspective Encoding (PE) to encode the camera intrinsics of the cropped images. Moreover, since the human subject can appear anywhere within the original image, the perspective relationship between the 3D scene and the cropped image differs significantly, which complicates model fitting. Additionally, the further the human subject deviates from the image center, the greater the perspective distortions in the cropped image. To address these issues, we propose Perspective Rotation (PR), a transformation applied to the original image that centers the human subject, thereby reducing perspective distortions and alleviating the difficulty of model fitting. By incorporating PE and PR, we propose a novel 3D HPE framework, PersPose. Experimental results demonstrate that PersPose achieves state-of-the-art (SOTA) performance on the 3DPW, MPI-INF-3DHP, and Human3.6M datasets. For example, on the in-the-wild dataset 3DPW, PersPose achieves an MPJPE of 60.1 mm, 7.54% lower than the previous SOTA approach. Code is available at: https://github.com/KenAdamsJoseph/PersPose.

Segmenting 3D assets into their constituent parts is crucial for enhancing 3D understanding, facilitating model reuse, and supporting various applications such as part generation. However, current methods face limitations such as poor robustness when dealing with complex objects and cannot fully automate the process. In this paper, we propose a native 3D point-promptable part segmentation model termed P3-SAM, designed to fully automate the segmentation of any 3D objects into components. Inspired by SAM, P3-SAM consists of a feature extractor, multiple segmentation heads, and an IoU predictor, enabling interactive segmentation for users. We also propose an algorithm to automatically select and merge masks predicted by our model for part instance segmentation. Our model is trained on a newly built dataset containing nearly 3.7 million models with reasonable segmentation labels. Comparisons show that our method achieves precise segmentation results and strong robustness on any complex objects, attaining state-of-the-art performance. Our code will be released soon.

In recent years, 3D Gaussian splatting has emerged as a powerful technique for 3D reconstruction and generation, known for its fast and high-quality rendering capabilities. To address these shortcomings, this paper introduces a novel diffusion-based framework, GVGEN, designed to efficiently generate 3D Gaussian representations from text input. We propose two innovative techniques:(1) Structured Volumetric Representation. We first arrange disorganized 3D Gaussian points as a structured form GaussianVolume. This transformation allows the capture of intricate texture details within a volume composed of a fixed number of Gaussians. To better optimize the representation of these details, we propose a unique pruning and densifying method named the Candidate Pool Strategy, enhancing detail fidelity through selective optimization. (2) Coarse-to-fine Generation Pipeline. To simplify the generation of GaussianVolume and empower the model to generate instances with detailed 3D geometry, we propose a coarse-to-fine pipeline. It initially constructs a basic geometric structure, followed by the prediction of complete Gaussian attributes. Our framework, GVGEN, demonstrates superior performance in qualitative and quantitative assessments compared to existing 3D generation methods. Simultaneously, it maintains a fast generation speed (sim7 seconds), effectively striking a balance between quality and efficiency.

In the field of antibody engineering, an essential task is to design a novel antibody whose paratopes bind to a specific antigen with correct epitopes. Understanding antibody structure and its paratope can facilitate a mechanistic understanding of its function. Therefore, antibody structure prediction from its sequence alone has always been a highly valuable problem for de novo antibody design. AlphaFold2, a breakthrough in the field of structural biology, provides a solution to predict protein structure based on protein sequences and computationally expensive coevolutionary multiple sequence alignments (MSAs). However, the computational efficiency and undesirable prediction accuracy of antibodies, especially on the complementarity-determining regions (CDRs) of antibodies limit their applications in the industrially high-throughput drug design. To learn an informative representation of antibodies, we employed a deep antibody language model (ALM) on curated sequences from the observed antibody space database via a transformer model. We also developed a novel model named xTrimoABFold to predict antibody structure from antibody sequence based on the pretrained ALM as well as efficient evoformers and structural modules. The model was trained end-to-end on the antibody structures in PDB by minimizing the ensemble loss of domain-specific focal loss on CDR and the frame-aligned point loss. xTrimoABFold outperforms AlphaFold2 and other protein language model based SOTAs, e.g., OmegaFold, HelixFold-Single, and IgFold with a large significant margin (30+\% improvement on RMSD) while performing 151 times faster than AlphaFold2. To the best of our knowledge, xTrimoABFold achieved state-of-the-art antibody structure prediction. Its improvement in both accuracy and efficiency makes it a valuable tool for de novo antibody design and could make further improvements in immuno-theory.

We introduce pi^3, a feed-forward neural network that offers a novel approach to visual geometry reconstruction, breaking the reliance on a conventional fixed reference view. Previous methods often anchor their reconstructions to a designated viewpoint, an inductive bias that can lead to instability and failures if the reference is suboptimal. In contrast, pi^3 employs a fully permutation-equivariant architecture to predict affine-invariant camera poses and scale-invariant local point maps without any reference frames. This design makes our model inherently robust to input ordering and highly scalable. These advantages enable our simple and bias-free approach to achieve state-of-the-art performance on a wide range of tasks, including camera pose estimation, monocular/video depth estimation, and dense point map reconstruction. Code and models are publicly available.

Crystal Structure Prediction (CSP) is crucial in various scientific disciplines. While CSP can be addressed by employing currently-prevailing generative models (e.g. diffusion models), this task encounters unique challenges owing to the symmetric geometry of crystal structures -- the invariance of translation, rotation, and periodicity. To incorporate the above symmetries, this paper proposes DiffCSP, a novel diffusion model to learn the structure distribution from stable crystals. To be specific, DiffCSP jointly generates the lattice and atom coordinates for each crystal by employing a periodic-E(3)-equivariant denoising model, to better model the crystal geometry. Notably, different from related equivariant generative approaches, DiffCSP leverages fractional coordinates other than Cartesian coordinates to represent crystals, remarkably promoting the diffusion and the generation process of atom positions. Extensive experiments verify that our DiffCSP significantly outperforms existing CSP methods, with a much lower computation cost in contrast to DFT-based methods. Moreover, the superiority of DiffCSP is also observed when it is extended for ab initio crystal generation.

Foundation models for interactive segmentation in 2D natural images and videos have sparked significant interest in building 3D foundation models for medical imaging. However, the domain gaps and clinical use cases for 3D medical imaging require a dedicated model that diverges from existing 2D solutions. Specifically, such foundation models should support a full workflow that can actually reduce human effort. Treating 3D medical images as sequences of 2D slices and reusing interactive 2D foundation models seems straightforward, but 2D annotation is too time-consuming for 3D tasks. Moreover, for large cohort analysis, it's the highly accurate automatic segmentation models that reduce the most human effort. However, these models lack support for interactive corrections and lack zero-shot ability for novel structures, which is a key feature of "foundation". While reusing pre-trained 2D backbones in 3D enhances zero-shot potential, their performance on complex 3D structures still lags behind leading 3D models. To address these issues, we present VISTA3D, Versatile Imaging SegmenTation and Annotation model, that targets to solve all these challenges and requirements with one unified foundation model. VISTA3D is built on top of the well-established 3D segmentation pipeline, and it is the first model to achieve state-of-the-art performance in both 3D automatic (supporting 127 classes) and 3D interactive segmentation, even when compared with top 3D expert models on large and diverse benchmarks. Additionally, VISTA3D's 3D interactive design allows efficient human correction, and a novel 3D supervoxel method that distills 2D pretrained backbones grants VISTA3D top 3D zero-shot performance. We believe the model, recipe, and insights represent a promising step towards a clinically useful 3D foundation model. Code and weights are publicly available at https://github.com/Project-MONAI/VISTA.

Conditional 3D generation is undergoing a significant advancement, enabling the free creation of 3D content from inputs such as text or 2D images. However, previous approaches have suffered from low inference efficiency, limited generation categories, and restricted downstream applications. In this work, we revisit the impact of different 3D representations on generation quality and efficiency. We propose a progressive generation method through Voxel-Point Progressive Representation (VPP). VPP leverages structured voxel representation in the proposed Voxel Semantic Generator and the sparsity of unstructured point representation in the Point Upsampler, enabling efficient generation of multi-category objects. VPP can generate high-quality 8K point clouds within 0.2 seconds. Additionally, the masked generation Transformer allows for various 3D downstream tasks, such as generation, editing, completion, and pre-training. Extensive experiments demonstrate that VPP efficiently generates high-fidelity and diverse 3D shapes across different categories, while also exhibiting excellent representation transfer performance. Codes will be released at https://github.com/qizekun/VPP.

Recent advancements in large language models and their multi-modal extensions have demonstrated the effectiveness of unifying generation and understanding through autoregressive next-token prediction. However, despite the critical role of 3D structural generation and understanding ({3D GU}) in AI for science, these tasks have largely evolved independently, with autoregressive methods remaining underexplored. To bridge this gap, we introduce Uni-3DAR, a unified framework that seamlessly integrates {3D GU} tasks via autoregressive prediction. At its core, Uni-3DAR employs a novel hierarchical tokenization that compresses 3D space using an octree, leveraging the inherent sparsity of 3D structures. It then applies an additional tokenization for fine-grained structural details, capturing key attributes such as atom types and precise spatial coordinates in microscopic 3D structures. We further propose two optimizations to enhance efficiency and effectiveness. The first is a two-level subtree compression strategy, which reduces the octree token sequence by up to 8x. The second is a masked next-token prediction mechanism tailored for dynamically varying token positions, significantly boosting model performance. By combining these strategies, Uni-3DAR successfully unifies diverse {3D GU} tasks within a single autoregressive framework. Extensive experiments across multiple microscopic {3D GU} tasks, including molecules, proteins, polymers, and crystals, validate its effectiveness and versatility. Notably, Uni-3DAR surpasses previous state-of-the-art diffusion models by a substantial margin, achieving up to 256\% relative improvement while delivering inference speeds up to 21.8x faster. The code is publicly available at https://github.com/dptech-corp/Uni-3DAR.

We present Probabilistic Structure Integration (PSI), a system for learning richly controllable and flexibly promptable world models from data. PSI consists of a three-step cycle. The first step, Probabilistic prediction, involves building a probabilistic graphical model Psi of the data, in the form of a random-access autoregressive sequence model. Psi supports a complete set of learned conditional distributions describing the dependence of any variables in the data on any other set of variables. In step 2, Structure extraction, we show how to extract underlying low-dimensional properties in the data, corresponding to a diverse set of meaningful "intermediate structures", in a zero-shot fashion via causal inference on Psi. Step 3, Integration, completes the cycle by converting these structures into new token types that are then continually mixed back into the training diet as conditioning signals and prediction targets. Each such cycle augments the capabilities of Psi, both allowing it to model the underlying data better, and creating new control handles -- akin to an LLM-like universal prompting language. We train an instance of Psi on 1.4 trillion tokens of internet video data; we use it to perform a variety of useful video prediction and understanding inferences; we extract state-of-the-art optical flow, self-supervised depth and object segmentation; and we use these structures to support a full cycle of predictive improvements.

Target proteins that lack accessible binding pockets and conformational stability have posed increasing challenges for drug development. Induced proximity strategies, such as PROTACs and molecular glues, have thus gained attention as pharmacological alternatives, but still require small molecule docking at binding pockets for targeted protein degradation (TPD). The computational design of protein-based binders presents unique opportunities to access undruggable targets, but have often relied on stable 3D structures or predictions for effective binder generation. Recently, we have leveraged the expressive latent spaces of protein language models (pLMs) for the prioritization of peptide binders from sequence alone, which we have then fused to E3 ubiquitin ligase domains, creating a CRISPR-analogous TPD system for target proteins. However, our methods rely on training discriminator models for ranking heuristically or unconditionally-derived guide peptides for their target binding capability. In this work, we introduce PepMLM, a purely target sequence-conditioned de novo generator of linear peptide binders. By employing a novel masking strategy that uniquely positions cognate peptide sequences at the terminus of target protein sequences, PepMLM tasks the state-of-the-art ESM-2 pLM to fully reconstruct the binder region, achieving low perplexities matching or improving upon previously-validated peptide-protein sequence pairs. After successful in silico benchmarking with AlphaFold-Multimer, we experimentally verify PepMLM's efficacy via fusion of model-derived peptides to E3 ubiquitin ligase domains, demonstrating endogenous degradation of target substrates in cellular models. In total, PepMLM enables the generative design of candidate binders to any target protein, without the requirement of target structure, empowering downstream programmable proteome editing applications.

Recent innovations on text-to-3D generation have featured Score Distillation Sampling (SDS), which enables the zero-shot learning of implicit 3D models (NeRF) by directly distilling prior knowledge from 2D diffusion models. However, current SDS-based models still struggle with intricate text prompts and commonly result in distorted 3D models with unrealistic textures or cross-view inconsistency issues. In this work, we introduce a novel Visual Prompt-guided text-to-3D diffusion model (VP3D) that explicitly unleashes the visual appearance knowledge in 2D visual prompt to boost text-to-3D generation. Instead of solely supervising SDS with text prompt, VP3D first capitalizes on 2D diffusion model to generate a high-quality image from input text, which subsequently acts as visual prompt to strengthen SDS optimization with explicit visual appearance. Meanwhile, we couple the SDS optimization with additional differentiable reward function that encourages rendering images of 3D models to better visually align with 2D visual prompt and semantically match with text prompt. Through extensive experiments, we show that the 2D Visual Prompt in our VP3D significantly eases the learning of visual appearance of 3D models and thus leads to higher visual fidelity with more detailed textures. It is also appealing in view that when replacing the self-generating visual prompt with a given reference image, VP3D is able to trigger a new task of stylized text-to-3D generation. Our project page is available at https://vp3d-cvpr24.github.io.

The advent of large-scale vision foundation models, pre-trained on diverse natural images, has marked a paradigm shift in computer vision. However, how the frontier vision foundation models' efficacies transfer to specialized domains remains such as medical imaging remains an open question. This report investigates whether DINOv3, a state-of-the-art self-supervised vision transformer (ViT) that features strong capability in dense prediction tasks, can directly serve as a powerful, unified encoder for medical vision tasks without domain-specific pre-training. To answer this, we benchmark DINOv3 across common medical vision tasks, including 2D/3D classification and segmentation on a wide range of medical imaging modalities. We systematically analyze its scalability by varying model sizes and input image resolutions. Our findings reveal that DINOv3 shows impressive performance and establishes a formidable new baseline. Remarkably, it can even outperform medical-specific foundation models like BiomedCLIP and CT-Net on several tasks, despite being trained solely on natural images. However, we identify clear limitations: The model's features degrade in scenarios requiring deep domain specialization, such as in Whole-Slide Pathological Images (WSIs), Electron Microscopy (EM), and Positron Emission Tomography (PET). Furthermore, we observe that DINOv3 does not consistently obey scaling law in the medical domain; performance does not reliably increase with larger models or finer feature resolutions, showing diverse scaling behaviors across tasks. Ultimately, our work establishes DINOv3 as a strong baseline, whose powerful visual features can serve as a robust prior for multiple complex medical tasks. This opens promising future directions, such as leveraging its features to enforce multiview consistency in 3D reconstruction.

The current 3D human pose estimators face challenges in adapting to new datasets due to the scarcity of 2D-3D pose pairs in target domain training sets. We present the Multi-Hypothesis \textbf{Pose Synthesis Domain Adaptation} (PoSynDA) framework to overcome this issue without extensive target domain annotation. Utilizing a diffusion-centric structure, PoSynDA simulates the 3D pose distribution in the target domain, filling the data diversity gap. By incorporating a multi-hypothesis network, it creates diverse pose hypotheses and aligns them with the target domain. Target-specific source augmentation obtains the target domain distribution data from the source domain by decoupling the scale and position parameters. The teacher-student paradigm and low-rank adaptation further refine the process. PoSynDA demonstrates competitive performance on benchmarks, such as Human3.6M, MPI-INF-3DHP, and 3DPW, even comparable with the target-trained MixSTE model~zhang2022mixste. This work paves the way for the practical application of 3D human pose estimation. The code is available at https://github.com/hbing-l/PoSynDA.

In this paper, we propose PETRv2, a unified framework for 3D perception from multi-view images. Based on PETR, PETRv2 explores the effectiveness of temporal modeling, which utilizes the temporal information of previous frames to boost 3D object detection. More specifically, we extend the 3D position embedding (3D PE) in PETR for temporal modeling. The 3D PE achieves the temporal alignment on object position of different frames. A feature-guided position encoder is further introduced to improve the data adaptability of 3D PE. To support for multi-task learning (e.g., BEV segmentation and 3D lane detection), PETRv2 provides a simple yet effective solution by introducing task-specific queries, which are initialized under different spaces. PETRv2 achieves state-of-the-art performance on 3D object detection, BEV segmentation and 3D lane detection. Detailed robustness analysis is also conducted on PETR framework. We hope PETRv2 can serve as a strong baseline for 3D perception. Code is available at https://github.com/megvii-research/PETR.

Predicting which proteins interact together from amino-acid sequences is an important task. We develop a method to pair interacting protein sequences which leverages the power of protein language models trained on multiple sequence alignments, such as MSA Transformer and the EvoFormer module of AlphaFold. We formulate the problem of pairing interacting partners among the paralogs of two protein families in a differentiable way. We introduce a method called DiffPALM that solves it by exploiting the ability of MSA Transformer to fill in masked amino acids in multiple sequence alignments using the surrounding context. MSA Transformer encodes coevolution between functionally or structurally coupled amino acids. We show that it captures inter-chain coevolution, while it was trained on single-chain data, which means that it can be used out-of-distribution. Relying on MSA Transformer without fine-tuning, DiffPALM outperforms existing coevolution-based pairing methods on difficult benchmarks of shallow multiple sequence alignments extracted from ubiquitous prokaryotic protein datasets. It also outperforms an alternative method based on a state-of-the-art protein language model trained on single sequences. Paired alignments of interacting protein sequences are a crucial ingredient of supervised deep learning methods to predict the three-dimensional structure of protein complexes. DiffPALM substantially improves the structure prediction of some eukaryotic protein complexes by AlphaFold-Multimer, without significantly deteriorating any of those we tested. It also achieves competitive performance with using orthology-based pairing.

Unified generation of sequence and structure for scientific data (e.g., materials, molecules, proteins) is a critical task. Existing approaches primarily rely on either autoregressive sequence models or diffusion models, each offering distinct advantages and facing notable limitations. Autoregressive models, such as GPT, Llama, and Phi-4, have demonstrated remarkable success in natural language generation and have been extended to multimodal tasks (e.g., image, video, and audio) using advanced encoders like VQ-VAE to represent complex modalities as discrete sequences. However, their direct application to scientific domains is challenging due to the high precision requirements and the diverse nature of scientific data. On the other hand, diffusion models excel at generating high-dimensional scientific data, such as protein, molecule, and material structures, with remarkable accuracy. Yet, their inability to effectively model sequences limits their potential as general-purpose multimodal foundation models. To address these challenges, we propose UniGenX, a unified framework that combines autoregressive next-token prediction with conditional diffusion models. This integration leverages the strengths of autoregressive models to ease the training of conditional diffusion models, while diffusion-based generative heads enhance the precision of autoregressive predictions. We validate the effectiveness of UniGenX on material and small molecule generation tasks, achieving a significant leap in state-of-the-art performance for material crystal structure prediction and establishing new state-of-the-art results for small molecule structure prediction, de novo design, and conditional generation. Notably, UniGenX demonstrates significant improvements, especially in handling long sequences for complex structures, showcasing its efficacy as a versatile tool for scientific data generation.

Accurately modeling protein 3D structure is essential for the design of functional proteins. An important sub-task of structure modeling is protein side-chain packing: predicting the conformation of side-chains (rotamers) given the protein's backbone structure and amino-acid sequence. Conventional approaches for this task rely on expensive sampling procedures over hand-crafted energy functions and rotamer libraries. Recently, several deep learning methods have been developed to tackle the problem in a data-driven way, albeit with vastly different formulations (from image-to-image translation to directly predicting atomic coordinates). Here, we frame the problem as a joint regression over the side-chains' true degrees of freedom: the dihedral chi angles. We carefully study possible objective functions for this task, while accounting for the underlying symmetries of the task. We propose Holographic Packer (H-Packer), a novel two-stage algorithm for side-chain packing built on top of two light-weight rotationally equivariant neural networks. We evaluate our method on CASP13 and CASP14 targets. H-Packer is computationally efficient and shows favorable performance against conventional physics-based algorithms and is competitive against alternative deep learning solutions.

This paper presents a parameter-efficient prompt tuning method, named PPT, to adapt a large multi-modal model for 3D point cloud understanding. Existing strategies are quite expensive in computation and storage, and depend on time-consuming prompt engineering. We address the problems from three aspects. Firstly, a PromptLearner module is devised to replace hand-crafted prompts with learnable contexts to automate the prompt tuning process. Then, we lock the pre-trained backbone instead of adopting the full fine-tuning paradigm to substantially improve the parameter efficiency. Finally, a lightweight PointAdapter module is arranged near target tasks to enhance prompt tuning for 3D point cloud understanding. Comprehensive experiments are conducted to demonstrate the superior parameter and data efficiency of the proposed method.Meanwhile, we obtain new records on 4 public datasets and multiple 3D tasks, i.e., point cloud recognition, few-shot learning, and part segmentation. The implementation is available at https://github.com/auniquesun/PPT.

How can we design protein sequences folding into the desired structures effectively and efficiently? AI methods for structure-based protein design have attracted increasing attention in recent years; however, few methods can simultaneously improve the accuracy and efficiency due to the lack of expressive features and autoregressive sequence decoder. To address these issues, we propose PiFold, which contains a novel residue featurizer and PiGNN layers to generate protein sequences in a one-shot way with improved recovery. Experiments show that PiFold could achieve 51.66\% recovery on CATH 4.2, while the inference speed is 70 times faster than the autoregressive competitors. In addition, PiFold achieves 58.72\% and 60.42\% recovery scores on TS50 and TS500, respectively. We conduct comprehensive ablation studies to reveal the role of different types of protein features and model designs, inspiring further simplification and improvement. The PyTorch code is available at https://github.com/A4Bio/PiFold{GitHub}.

Generating molecules with high binding affinities to target proteins (a.k.a. structure-based drug design) is a fundamental and challenging task in drug discovery. Recently, deep generative models have achieved remarkable success in generating 3D molecules conditioned on the protein pocket. However, most existing methods consider molecular generation for protein pockets independently while neglecting the underlying connections such as subpocket-level similarities. Subpockets are the local protein environments of ligand fragments and pockets with similar subpockets may bind the same molecular fragment (motif) even though their overall structures are different. Therefore, the trained models can hardly generalize to unseen protein pockets in real-world applications. In this paper, we propose a novel method DrugGPS for generalizable structure-based drug design. With the biochemical priors, we propose to learn subpocket prototypes and construct a global interaction graph to model the interactions between subpocket prototypes and molecular motifs. Moreover, a hierarchical graph transformer encoder and motif-based 3D molecule generation scheme are used to improve the model's performance. The experimental results show that our model consistently outperforms baselines in generating realistic drug candidates with high affinities in challenging out-of-distribution settings.

The Multiplane Image (MPI), containing a set of fronto-parallel RGBA layers, is an effective and efficient representation for view synthesis from sparse inputs. Yet, its fixed structure limits the performance, especially for surfaces imaged at oblique angles. We introduce the Structural MPI (S-MPI), where the plane structure approximates 3D scenes concisely. Conveying RGBA contexts with geometrically-faithful structures, the S-MPI directly bridges view synthesis and 3D reconstruction. It can not only overcome the critical limitations of MPI, i.e., discretization artifacts from sloped surfaces and abuse of redundant layers, and can also acquire planar 3D reconstruction. Despite the intuition and demand of applying S-MPI, great challenges are introduced, e.g., high-fidelity approximation for both RGBA layers and plane poses, multi-view consistency, non-planar regions modeling, and efficient rendering with intersected planes. Accordingly, we propose a transformer-based network based on a segmentation model. It predicts compact and expressive S-MPI layers with their corresponding masks, poses, and RGBA contexts. Non-planar regions are inclusively handled as a special case in our unified framework. Multi-view consistency is ensured by sharing global proxy embeddings, which encode plane-level features covering the complete 3D scenes with aligned coordinates. Intensive experiments show that our method outperforms both previous state-of-the-art MPI-based view synthesis methods and planar reconstruction methods.

Recent approaches for predicting layouts from 360 panoramas produce excellent results. These approaches build on a common framework consisting of three steps: a pre-processing step based on edge-based alignment, prediction of layout elements, and a post-processing step by fitting a 3D layout to the layout elements. Until now, it has been difficult to compare the methods due to multiple different design decisions, such as the encoding network (e.g. SegNet or ResNet), type of elements predicted (e.g. corners, wall/floor boundaries, or semantic segmentation), or method of fitting the 3D layout. To address this challenge, we summarize and describe the common framework, the variants, and the impact of the design decisions. For a complete evaluation, we also propose extended annotations for the Matterport3D dataset [3], and introduce two depth-based evaluation metrics.

Current popular backbones in computer vision, such as Vision Transformers (ViT) and ResNets are trained to perceive the world from 2D images. However, to more effectively understand 3D structural priors in 2D backbones, we propose Mask3D to leverage existing large-scale RGB-D data in a self-supervised pre-training to embed these 3D priors into 2D learned feature representations. In contrast to traditional 3D contrastive learning paradigms requiring 3D reconstructions or multi-view correspondences, our approach is simple: we formulate a pre-text reconstruction task by masking RGB and depth patches in individual RGB-D frames. We demonstrate the Mask3D is particularly effective in embedding 3D priors into the powerful 2D ViT backbone, enabling improved representation learning for various scene understanding tasks, such as semantic segmentation, instance segmentation and object detection. Experiments show that Mask3D notably outperforms existing self-supervised 3D pre-training approaches on ScanNet, NYUv2, and Cityscapes image understanding tasks, with an improvement of +6.5% mIoU against the state-of-the-art Pri3D on ScanNet image semantic segmentation.

The motif-scaffolding problem is a central task in computational protein design: Given the coordinates of atoms in a geometry chosen to confer a desired biochemical function (a motif), the task is to identify diverse protein structures (scaffolds) that include the motif and maintain its geometry. Significant recent progress on motif-scaffolding has been made due to computational evaluation with reliable protein structure prediction and fixed-backbone sequence design methods. However, significant variability in evaluation strategies across publications has hindered comparability of results, challenged reproducibility, and impeded robust progress. In response we introduce MotifBench, comprising (1) a precisely specified pipeline and evaluation metrics, (2) a collection of 30 benchmark problems, and (3) an implementation of this benchmark and leaderboard at github.com/blt2114/MotifBench. The MotifBench test cases are more difficult compared to earlier benchmarks, and include protein design problems for which solutions are known but on which, to the best of our knowledge, state-of-the-art methods fail to identify any solution.

Imitation learning provides an efficient way to teach robots dexterous skills; however, learning complex skills robustly and generalizablely usually consumes large amounts of human demonstrations. To tackle this challenging problem, we present 3D Diffusion Policy (DP3), a novel visual imitation learning approach that incorporates the power of 3D visual representations into diffusion policies, a class of conditional action generative models. The core design of DP3 is the utilization of a compact 3D visual representation, extracted from sparse point clouds with an efficient point encoder. In our experiments involving 72 simulation tasks, DP3 successfully handles most tasks with just 10 demonstrations and surpasses baselines with a 55.3% relative improvement. In 4 real robot tasks, DP3 demonstrates precise control with a high success rate of 85%, given only 40 demonstrations of each task, and shows excellent generalization abilities in diverse aspects, including space, viewpoint, appearance, and instance. Interestingly, in real robot experiments, DP3 rarely violates safety requirements, in contrast to baseline methods which frequently do, necessitating human intervention. Our extensive evaluation highlights the critical importance of 3D representations in real-world robot learning. Videos, code, and data are available on https://3d-diffusion-policy.github.io .

We introduce ShowRoom3D, a three-stage approach for generating high-quality 3D room-scale scenes from texts. Previous methods using 2D diffusion priors to optimize neural radiance fields for generating room-scale scenes have shown unsatisfactory quality. This is primarily attributed to the limitations of 2D priors lacking 3D awareness and constraints in the training methodology. In this paper, we utilize a 3D diffusion prior, MVDiffusion, to optimize the 3D room-scale scene. Our contributions are in two aspects. Firstly, we propose a progressive view selection process to optimize NeRF. This involves dividing the training process into three stages, gradually expanding the camera sampling scope. Secondly, we propose the pose transformation method in the second stage. It will ensure MVDiffusion provide the accurate view guidance. As a result, ShowRoom3D enables the generation of rooms with improved structural integrity, enhanced clarity from any view, reduced content repetition, and higher consistency across different perspectives. Extensive experiments demonstrate that our method, significantly outperforms state-of-the-art approaches by a large margin in terms of user study.

The ability to computationally generate novel yet physically foldable protein structures could lead to new biological discoveries and new treatments targeting yet incurable diseases. Despite recent advances in protein structure prediction, directly generating diverse, novel protein structures from neural networks remains difficult. In this work, we present a new diffusion-based generative model that designs protein backbone structures via a procedure that mirrors the native folding process. We describe protein backbone structure as a series of consecutive angles capturing the relative orientation of the constituent amino acid residues, and generate new structures by denoising from a random, unfolded state towards a stable folded structure. Not only does this mirror how proteins biologically twist into energetically favorable conformations, the inherent shift and rotational invariance of this representation crucially alleviates the need for complex equivariant networks. We train a denoising diffusion probabilistic model with a simple transformer backbone and demonstrate that our resulting model unconditionally generates highly realistic protein structures with complexity and structural patterns akin to those of naturally-occurring proteins. As a useful resource, we release the first open-source codebase and trained models for protein structure diffusion.

The creation of 3D assets with explicit, editable part structures is crucial for advancing interactive applications, yet most generative methods produce only monolithic shapes, limiting their utility. We introduce OmniPart, a novel framework for part-aware 3D object generation designed to achieve high semantic decoupling among components while maintaining robust structural cohesion. OmniPart uniquely decouples this complex task into two synergistic stages: (1) an autoregressive structure planning module generates a controllable, variable-length sequence of 3D part bounding boxes, critically guided by flexible 2D part masks that allow for intuitive control over part decomposition without requiring direct correspondences or semantic labels; and (2) a spatially-conditioned rectified flow model, efficiently adapted from a pre-trained holistic 3D generator, synthesizes all 3D parts simultaneously and consistently within the planned layout. Our approach supports user-defined part granularity, precise localization, and enables diverse downstream applications. Extensive experiments demonstrate that OmniPart achieves state-of-the-art performance, paving the way for more interpretable, editable, and versatile 3D content.

Autoregressive transformers have revolutionized generative models in language processing and shown substantial promise in image and video generation. However, these models face significant challenges when extended to 3D generation tasks due to their reliance on next-token prediction to learn token sequences, which is incompatible with the unordered nature of 3D data. Instead of imposing an artificial order on 3D data, in this paper, we introduce G3PT, a scalable coarse-to-fine 3D generative model utilizing a cross-scale querying transformer. The key is to map point-based 3D data into discrete tokens with different levels of detail, naturally establishing a sequential relationship between different levels suitable for autoregressive modeling. Additionally, the cross-scale querying transformer connects tokens globally across different levels of detail without requiring an ordered sequence. Benefiting from this approach, G3PT features a versatile 3D generation pipeline that effortlessly supports diverse conditional structures, enabling the generation of 3D shapes from various types of conditions. Extensive experiments demonstrate that G3PT achieves superior generation quality and generalization ability compared to previous 3D generation methods. Most importantly, for the first time in 3D generation, scaling up G3PT reveals distinct power-law scaling behaviors.

Existing single image-to-3D creation methods typically involve a two-stage process, first generating multi-view images, and then using these images for 3D reconstruction. However, training these two stages separately leads to significant data bias in the inference phase, thus affecting the quality of reconstructed results. We introduce a unified 3D generation framework, named Ouroboros3D, which integrates diffusion-based multi-view image generation and 3D reconstruction into a recursive diffusion process. In our framework, these two modules are jointly trained through a self-conditioning mechanism, allowing them to adapt to each other's characteristics for robust inference. During the multi-view denoising process, the multi-view diffusion model uses the 3D-aware maps rendered by the reconstruction module at the previous timestep as additional conditions. The recursive diffusion framework with 3D-aware feedback unites the entire process and improves geometric consistency.Experiments show that our framework outperforms separation of these two stages and existing methods that combine them at the inference phase. Project page: https://costwen.github.io/Ouroboros3D/

AlphaFold has transformed protein structure prediction, but emerging applications such as virtual ligand screening, proteome-wide folding, and de novo binder design demand predictions at a massive scale, where runtime and memory costs become prohibitive. A major bottleneck lies in the Pairformer backbone of AlphaFold3-style models, which relies on computationally expensive triangular primitives-especially triangle attention-for pairwise reasoning. We introduce Pairmixer, a streamlined alternative that eliminates triangle attention while preserving higher-order geometric reasoning capabilities that are critical for structure prediction. Pairmixer substantially improves computational efficiency, matching state-of-the-art structure predictors across folding and docking benchmarks, delivering up to 4x faster inference on long sequences while reducing training cost by 34%. Its efficiency alleviates the computational burden of downstream applications such as modeling large protein complexes, high-throughput ligand and binder screening, and hallucination-based design. Within BoltzDesign, for example, Pairmixer delivers over 2x faster sampling and scales to sequences ~30% longer than the memory limits of Pairformer.

In recent years, while natural language processing and multimodal learning have seen rapid advancements, the field of de novo protein design has also experienced significant growth. However, most current methods rely on proprietary datasets and evaluation rubrics, making fair comparisons between different approaches challenging. Moreover, these methods often employ evaluation metrics that capture only a subset of the desired properties of designed proteins, lacking a comprehensive assessment framework. To address these, we introduce PDFBench, the first comprehensive benchmark for evaluating de novo protein design from function. PDFBench supports two tasks: description-guided design and keyword-guided design. To ensure fair and multifaceted evaluation, we compile 22 metrics covering sequence plausibility, structural fidelity, and language-protein alignment, along with measures of novelty and diversity. We evaluate five state-of-the-art baselines, revealing their respective strengths and weaknesses across tasks. Finally, we analyze inter-metric correlations, exploring the relationships between four categories of metrics, and offering guidelines for metric selection. PDFBench establishes a unified framework to drive future advances in function-driven de novo protein design.

Peptides, short chains of amino acid residues, play a vital role in numerous biological processes by interacting with other target molecules, offering substantial potential in drug discovery. In this work, we present PepFlow, the first multi-modal deep generative model grounded in the flow-matching framework for the design of full-atom peptides that target specific protein receptors. Drawing inspiration from the crucial roles of residue backbone orientations and side-chain dynamics in protein-peptide interactions, we characterize the peptide structure using rigid backbone frames within the SE(3) manifold and side-chain angles on high-dimensional tori. Furthermore, we represent discrete residue types in the peptide sequence as categorical distributions on the probability simplex. By learning the joint distributions of each modality using derived flows and vector fields on corresponding manifolds, our method excels in the fine-grained design of full-atom peptides. Harnessing the multi-modal paradigm, our approach adeptly tackles various tasks such as fix-backbone sequence design and side-chain packing through partial sampling. Through meticulously crafted experiments, we demonstrate that PepFlow exhibits superior performance in comprehensive benchmarks, highlighting its significant potential in computational peptide design and analysis.

Pixel-level segmentation of structural cracks across various scenarios remains a considerable challenge. Current methods encounter challenges in effectively modeling crack morphology and texture, facing challenges in balancing segmentation quality with low computational resource usage. To overcome these limitations, we propose a lightweight Structure-Aware Vision Mamba Network (SCSegamba), capable of generating high-quality pixel-level segmentation maps by leveraging both the morphological information and texture cues of crack pixels with minimal computational cost. Specifically, we developed a Structure-Aware Visual State Space module (SAVSS), which incorporates a lightweight Gated Bottleneck Convolution (GBC) and a Structure-Aware Scanning Strategy (SASS). The key insight of GBC lies in its effectiveness in modeling the morphological information of cracks, while the SASS enhances the perception of crack topology and texture by strengthening the continuity of semantic information between crack pixels. Experiments on crack benchmark datasets demonstrate that our method outperforms other state-of-the-art (SOTA) methods, achieving the highest performance with only 2.8M parameters. On the multi-scenario dataset, our method reached 0.8390 in F1 score and 0.8479 in mIoU. The code is available at https://github.com/Karl1109/SCSegamba.

Protein design with desirable properties has been a significant challenge for many decades. Generative artificial intelligence is a promising approach and has achieved great success in various protein generation tasks. Notably, diffusion models stand out for their robust mathematical foundations and impressive generative capabilities, offering unique advantages in certain applications such as protein design. In this review, we first give the definition and characteristics of diffusion models and then focus on two strategies: Denoising Diffusion Probabilistic Models and Score-based Generative Models, where DDPM is the discrete form of SGM. Furthermore, we discuss their applications in protein design, peptide generation, drug discovery, and protein-ligand interaction. Finally, we outline the future perspectives of diffusion models to advance autonomous protein design and engineering. The E(3) group consists of all rotations, reflections, and translations in three-dimensions. The equivariance on the E(3) group can keep the physical stability of the frame of each amino acid as much as possible, and we reflect on how to keep the diffusion model E(3) equivariant for protein generation.

Synthesis procedures play a critical role in materials research, as they directly affect material properties. With data-driven approaches increasingly accelerating materials discovery, there is growing interest in extracting synthesis procedures from scientific literature as structured data. However, existing studies often rely on rigid, domain-specific schemas with predefined fields for structuring synthesis procedures or assume that synthesis procedures are linear sequences of operations, which limits their ability to capture the structural complexity of real-world procedures. To address these limitations, we adopt PROV-DM, an international standard for provenance information, which supports flexible, graph-based modeling of procedures. We present MatPROV, a dataset of PROV-DM-compliant synthesis procedures extracted from scientific literature using large language models. MatPROV captures structural complexities and causal relationships among materials, operations, and conditions through visually intuitive directed graphs. This representation enables machine-interpretable synthesis knowledge, opening opportunities for future research such as automated synthesis planning and optimization.

Global dependency modeling and spatial position modeling are two core issues of the foundational architecture design in current deep learning frameworks. Recently, Vision Transformers (ViTs) have achieved remarkable success in computer vision, leveraging the powerful global dependency modeling capability of the self-attention mechanism. Furthermore, Mamba2 has demonstrated its significant potential in natural language processing tasks by explicitly modeling the spatial adjacency prior through the structured mask. In this paper, we propose Polyline Path Masked Attention (PPMA) that integrates the self-attention mechanism of ViTs with an enhanced structured mask of Mamba2, harnessing the complementary strengths of both architectures. Specifically, we first ameliorate the traditional structured mask of Mamba2 by introducing a 2D polyline path scanning strategy and derive its corresponding structured mask, polyline path mask, which better preserves the adjacency relationships among image tokens. Notably, we conduct a thorough theoretical analysis on the structural characteristics of the proposed polyline path mask and design an efficient algorithm for the computation of the polyline path mask. Next, we embed the polyline path mask into the self-attention mechanism of ViTs, enabling explicit modeling of spatial adjacency prior. Extensive experiments on standard benchmarks, including image classification, object detection, and segmentation, demonstrate that our model outperforms previous state-of-the-art approaches based on both state-space models and Transformers. For example, our proposed PPMA-T/S/B models achieve 48.7%/51.1%/52.3% mIoU on the ADE20K semantic segmentation task, surpassing RMT-T/S/B by 0.7%/1.3%/0.3%, respectively. Code is available at https://github.com/zhongchenzhao/PPMA.

We introduce a new family of physics-inspired generative models termed PFGM++ that unifies diffusion models and Poisson Flow Generative Models (PFGM). These models realize generative trajectories for N dimensional data by embedding paths in N{+}D dimensional space while still controlling the progression with a simple scalar norm of the D additional variables. The new models reduce to PFGM when D{=}1 and to diffusion models when D{to}infty. The flexibility of choosing D allows us to trade off robustness against rigidity as increasing D results in more concentrated coupling between the data and the additional variable norms. We dispense with the biased large batch field targets used in PFGM and instead provide an unbiased perturbation-based objective similar to diffusion models. To explore different choices of D, we provide a direct alignment method for transferring well-tuned hyperparameters from diffusion models (D{to} infty) to any finite D values. Our experiments show that models with finite D can be superior to previous state-of-the-art diffusion models on CIFAR-10/FFHQ 64{times}64 datasets, with FID scores of 1.91/2.43 when D{=}2048/128. In class-conditional setting, D{=}2048 yields current state-of-the-art FID of 1.74 on CIFAR-10. In addition, we demonstrate that models with smaller D exhibit improved robustness against modeling errors. Code is available at https://github.com/Newbeeer/pfgmpp

Molecular pretrained representations (MPR) has emerged as a powerful approach for addressing the challenge of limited supervised data in applications such as drug discovery and material design. While early MPR methods relied on 1D sequences and 2D graphs, recent advancements have incorporated 3D conformational information to capture rich atomic interactions. However, these prior models treat molecules merely as discrete atom sets, overlooking the space surrounding them. We argue from a physical perspective that only modeling these discrete points is insufficient. We first present a simple yet insightful observation: naively adding randomly sampled virtual points beyond atoms can surprisingly enhance MPR performance. In light of this, we propose a principled framework that incorporates the entire 3D space spanned by molecules. We implement the framework via a novel Transformer-based architecture, dubbed SpaceFormer, with three key components: (1) grid-based space discretization; (2) grid sampling/merging; and (3) efficient 3D positional encoding. Extensive experiments show that SpaceFormer significantly outperforms previous 3D MPR models across various downstream tasks with limited data, validating the benefit of leveraging the additional 3D space beyond atoms in MPR models.

Structural pruning enables model acceleration by removing structurally-grouped parameters from neural networks. However, the parameter-grouping patterns vary widely across different models, making architecture-specific pruners, which rely on manually-designed grouping schemes, non-generalizable to new architectures. In this work, we study a highly-challenging yet barely-explored task, any structural pruning, to tackle general structural pruning of arbitrary architecture like CNNs, RNNs, GNNs and Transformers. The most prominent obstacle towards this goal lies in the structural coupling, which not only forces different layers to be pruned simultaneously, but also expects all removed parameters to be consistently unimportant, thereby avoiding structural issues and significant performance degradation after pruning. To address this problem, we propose a general and {fully automatic} method, Dependency Graph (DepGraph), to explicitly model the dependency between layers and comprehensively group coupled parameters for pruning. In this work, we extensively evaluate our method on several architectures and tasks, including ResNe(X)t, DenseNet, MobileNet and Vision transformer for images, GAT for graph, DGCNN for 3D point cloud, alongside LSTM for language, and demonstrate that, even with a simple norm-based criterion, the proposed method consistently yields gratifying performances.

We present the P^3 dataset, a large-scale multimodal benchmark for building vectorization, constructed from aerial LiDAR point clouds, high-resolution aerial imagery, and vectorized 2D building outlines, collected across three continents. The dataset contains over 10 billion LiDAR points with decimeter-level accuracy and RGB images at a ground sampling distance of 25 centimeter. While many existing datasets primarily focus on the image modality, P^3 offers a complementary perspective by also incorporating dense 3D information. We demonstrate that LiDAR point clouds serve as a robust modality for predicting building polygons, both in hybrid and end-to-end learning frameworks. Moreover, fusing aerial LiDAR and imagery further improves accuracy and geometric quality of predicted polygons. The P^3 dataset is publicly available, along with code and pretrained weights of three state-of-the-art models for building polygon prediction at https://github.com/raphaelsulzer/PixelsPointsPolygons .

In recent years, there has been rapid development in 3D generation models, opening up new possibilities for applications such as simulating the dynamic movements of 3D objects and customizing their behaviors. However, current 3D generative models tend to focus only on surface features such as color and shape, neglecting the inherent physical properties that govern the behavior of objects in the real world. To accurately simulate physics-aligned dynamics, it is essential to predict the physical properties of materials and incorporate them into the behavior prediction process. Nonetheless, predicting the diverse materials of real-world objects is still challenging due to the complex nature of their physical attributes. In this paper, we propose Physics3D, a novel method for learning various physical properties of 3D objects through a video diffusion model. Our approach involves designing a highly generalizable physical simulation system based on a viscoelastic material model, which enables us to simulate a wide range of materials with high-fidelity capabilities. Moreover, we distill the physical priors from a video diffusion model that contains more understanding of realistic object materials. Extensive experiments demonstrate the effectiveness of our method with both elastic and plastic materials. Physics3D shows great potential for bridging the gap between the physical world and virtual neural space, providing a better integration and application of realistic physical principles in virtual environments. Project page: https://liuff19.github.io/Physics3D.

Generative machine learning models are increasingly being used to design novel proteins for therapeutic and biotechnological applications. However, the current methods mostly focus on the design of proteins with a fixed backbone structure, which leads to their limited ability to account for protein flexibility, one of the crucial properties for protein function. Learning to engineer protein flexibility is problematic because the available data are scarce, heterogeneous, and costly to obtain using computational as well as experimental methods. Our contributions to address this problem are three-fold. First, we comprehensively compare methods for quantifying protein flexibility and identify data relevant to learning. Second, we design and train flexibility predictors utilizing sequential or both sequential and structural information on the input. We overcome the data scarcity issue by leveraging a pre-trained protein language model. Third, we introduce a method for fine-tuning a protein inverse folding model to steer it toward desired flexibility in specified regions. We demonstrate that our method Flexpert-Design enables guidance of inverse folding models toward increased flexibility. This opens up new possibilities for protein flexibility engineering and the development of proteins with enhanced biological activities.

Foundation models, or large atomistic models (LAMs), aim to universally represent the ground-state potential energy surface (PES) of atomistic systems as defined by density functional theory (DFT). The scaling law is pivotal in the development of large models, suggesting that their generalizability in downstream tasks consistently improves with increased model size, expanded training datasets, and larger computational budgets. In this study, we present DPA3, a multi-layer graph neural network founded on line graph series (LiGS), designed explicitly for the era of LAMs. We demonstrate that the generalization error of the DPA3 model adheres to the scaling law. The scalability in the number of model parameters is attained by stacking additional layers within DPA3. Additionally, the model employs a dataset encoding mechanism that decouples the scaling of training data size from the model size within its multi-task training framework. When trained as problem-oriented potential energy models, the DPA3 model exhibits superior accuracy in the majority of benchmark cases, encompassing systems with diverse features, including molecules, bulk materials, surface and cluster catalysts, two-dimensional materials, and battery materials. When trained as a LAM on the OpenLAM-v1 dataset, the DPA-3.1-3M model exhibits state-of-the-art performance in the LAMBench benchmark suite for LAMs, demonstrating lowest overall zero-shot generalization error across 17 downstream tasks from a broad spectrum of research domains. This performance suggests superior accuracy as an out-of-the-box potential model, requiring minimal fine-tuning data for downstream scientific applications.

Recently, 3D content creation from text prompts has demonstrated remarkable progress by utilizing 2D and 3D diffusion models. While 3D diffusion models ensure great multi-view consistency, their ability to generate high-quality and diverse 3D assets is hindered by the limited 3D data. In contrast, 2D diffusion models find a distillation approach that achieves excellent generalization and rich details without any 3D data. However, 2D lifting methods suffer from inherent view-agnostic ambiguity thereby leading to serious multi-face Janus issues, where text prompts fail to provide sufficient guidance to learn coherent 3D results. Instead of retraining a costly viewpoint-aware model, we study how to fully exploit easily accessible coarse 3D knowledge to enhance the prompts and guide 2D lifting optimization for refinement. In this paper, we propose Sherpa3D, a new text-to-3D framework that achieves high-fidelity, generalizability, and geometric consistency simultaneously. Specifically, we design a pair of guiding strategies derived from the coarse 3D prior generated by the 3D diffusion model: a structural guidance for geometric fidelity and a semantic guidance for 3D coherence. Employing the two types of guidance, the 2D diffusion model enriches the 3D content with diversified and high-quality results. Extensive experiments show the superiority of our Sherpa3D over the state-of-the-art text-to-3D methods in terms of quality and 3D consistency.

Computational methods that operate on three-dimensional molecular structure have the potential to solve important questions in biology and chemistry. In particular, deep neural networks have gained significant attention, but their widespread adoption in the biomolecular domain has been limited by a lack of either systematic performance benchmarks or a unified toolkit for interacting with molecular data. To address this, we present ATOM3D, a collection of both novel and existing benchmark datasets spanning several key classes of biomolecules. We implement several classes of three-dimensional molecular learning methods for each of these tasks and show that they consistently improve performance relative to methods based on one- and two-dimensional representations. The specific choice of architecture proves to be critical for performance, with three-dimensional convolutional networks excelling at tasks involving complex geometries, graph networks performing well on systems requiring detailed positional information, and the more recently developed equivariant networks showing significant promise. Our results indicate that many molecular problems stand to gain from three-dimensional molecular learning, and that there is potential for improvement on many tasks which remain underexplored. To lower the barrier to entry and facilitate further developments in the field, we also provide a comprehensive suite of tools for dataset processing, model training, and evaluation in our open-source atom3d Python package. All datasets are available for download from https://www.atom3d.ai .

Learning effective protein representations is critical in a variety of tasks in biology such as predicting protein function or structure. Existing approaches usually pretrain protein language models on a large number of unlabeled amino acid sequences and then finetune the models with some labeled data in downstream tasks. Despite the effectiveness of sequence-based approaches, the power of pretraining on known protein structures, which are available in smaller numbers only, has not been explored for protein property prediction, though protein structures are known to be determinants of protein function. In this paper, we propose to pretrain protein representations according to their 3D structures. We first present a simple yet effective encoder to learn the geometric features of a protein. We pretrain the protein graph encoder by leveraging multiview contrastive learning and different self-prediction tasks. Experimental results on both function prediction and fold classification tasks show that our proposed pretraining methods outperform or are on par with the state-of-the-art sequence-based methods, while using much less pretraining data. Our implementation is available at https://github.com/DeepGraphLearning/GearNet.

Diffusion models have exhibited exciting capabilities in generating images and are also very promising for video creation. However, the inference speed of diffusion models is limited by the slow sampling process, restricting its use cases. The sequential denoising steps required for generating a single sample could take tens or hundreds of iterations and thus have become a significant bottleneck. This limitation is more salient for applications that are interactive in nature or require small latency. To address this challenge, we propose Partially Conditioned Patch Parallelism (PCPP) to accelerate the inference of high-resolution diffusion models. Using the fact that the difference between the images in adjacent diffusion steps is nearly zero, Patch Parallelism (PP) leverages multiple GPUs communicating asynchronously to compute patches of an image in multiple computing devices based on the entire image (all patches) in the previous diffusion step. PCPP develops PP to reduce computation in inference by conditioning only on parts of the neighboring patches in each diffusion step, which also decreases communication among computing devices. As a result, PCPP decreases the communication cost by around 70% compared to DistriFusion (the state of the art implementation of PP) and achieves 2.36sim 8.02times inference speed-up using 4sim 8 GPUs compared to 2.32sim 6.71times achieved by DistriFusion depending on the computing device configuration and resolution of generation at the cost of a possible decrease in image quality. PCPP demonstrates the potential to strike a favorable trade-off, enabling high-quality image generation with substantially reduced latency.

High-resolution perception of visual details is crucial for daily tasks. Current vision pre-training, however, is still limited to low resolutions (e.g., 378 x 378 pixels) due to the quadratic cost of processing larger images. We introduce PS3 that scales CLIP-style vision pre-training to 4K resolution with a near-constant cost. Instead of contrastive learning on global image representation, PS3 is pre-trained by selectively processing local regions and contrasting them with local detailed captions, enabling high-resolution representation learning with greatly reduced computational overhead. The pre-trained PS3 is able to both encode the global image at low resolution and selectively process local high-resolution regions based on their saliency or relevance to a text prompt. When applying PS3 to multi-modal LLM (MLLM), the resulting model, named VILA-HD, significantly improves high-resolution visual perception compared to baselines without high-resolution vision pre-training such as AnyRes and S^2 while using up to 4.3x fewer tokens. PS3 also unlocks appealing scaling properties of VILA-HD, including scaling up resolution for free and scaling up test-time compute for better performance. Compared to state of the arts, VILA-HD outperforms previous MLLMs such as NVILA and Qwen2-VL across multiple benchmarks and achieves better efficiency than latest token pruning approaches. Finally, we find current benchmarks do not require 4K-resolution perception, which motivates us to propose 4KPro, a new benchmark of image QA at 4K resolution, on which VILA-HD outperforms all previous MLLMs, including a 14.5% improvement over GPT-4o, and a 3.2% improvement and 2.96x speedup over Qwen2-VL.

Persistent homology (PH) provides topological descriptors for geometric data, such as weighted graphs, which are interpretable, stable to perturbations, and invariant under, e.g., relabeling. Most applications of PH focus on the one-parameter case -- where the descriptors summarize the changes in topology of data as it is filtered by a single quantity of interest -- and there is now a wide array of methods enabling the use of one-parameter PH descriptors in data science, which rely on the stable vectorization of these descriptors as elements of a Hilbert space. Although the multiparameter PH (MPH) of data that is filtered by several quantities of interest encodes much richer information than its one-parameter counterpart, the scarceness of stability results for MPH descriptors has so far limited the available options for the stable vectorization of MPH. In this paper, we aim to bring together the best of both worlds by showing how the interpretation of signed barcodes -- a recent family of MPH descriptors -- as signed measures leads to natural extensions of vectorization strategies from one parameter to multiple parameters. The resulting feature vectors are easy to define and to compute, and provably stable. While, as a proof of concept, we focus on simple choices of signed barcodes and vectorizations, we already see notable performance improvements when comparing our feature vectors to state-of-the-art topology-based methods on various types of data.

Generative models trained on internet-scale data are capable of generating novel and realistic texts, images, and videos. A natural next question is whether these models can advance science, for example by generating novel stable materials. Traditionally, models with explicit structures (e.g., graphs) have been used in modeling structural relationships in scientific data (e.g., atoms and bonds in crystals), but generating structures can be difficult to scale to large and complex systems. Another challenge in generating materials is the mismatch between standard generative modeling metrics and downstream applications. For instance, common metrics such as the reconstruction error do not correlate well with the downstream goal of discovering stable materials. In this work, we tackle the scalability challenge by developing a unified crystal representation that can represent any crystal structure (UniMat), followed by training a diffusion probabilistic model on these UniMat representations. Our empirical results suggest that despite the lack of explicit structure modeling, UniMat can generate high fidelity crystal structures from larger and more complex chemical systems, outperforming previous graph-based approaches under various generative modeling metrics. To better connect the generation quality of materials to downstream applications, such as discovering novel stable materials, we propose additional metrics for evaluating generative models of materials, including per-composition formation energy and stability with respect to convex hulls through decomposition energy from Density Function Theory (DFT). Lastly, we show that conditional generation with UniMat can scale to previously established crystal datasets with up to millions of crystals structures, outperforming random structure search (the current leading method for structure discovery) in discovering new stable materials.

Recently, many generative models for de novo protein structure design have emerged. Yet, only few tackle the difficult task of directly generating fully atomistic structures jointly with the underlying amino acid sequence. This is challenging, for instance, because the model must reason over side chains that change in length during generation. We introduce La-Proteina for atomistic protein design based on a novel partially latent protein representation: coarse backbone structure is modeled explicitly, while sequence and atomistic details are captured via per-residue latent variables of fixed dimensionality, thereby effectively side-stepping challenges of explicit side-chain representations. Flow matching in this partially latent space then models the joint distribution over sequences and full-atom structures. La-Proteina achieves state-of-the-art performance on multiple generation benchmarks, including all-atom co-designability, diversity, and structural validity, as confirmed through detailed structural analyses and evaluations. Notably, La-Proteina also surpasses previous models in atomistic motif scaffolding performance, unlocking critical atomistic structure-conditioned protein design tasks. Moreover, La-Proteina is able to generate co-designable proteins of up to 800 residues, a regime where most baselines collapse and fail to produce valid samples, demonstrating La-Proteina's scalability and robustness.

We present Envision3D, a novel method for efficiently generating high-quality 3D content from a single image. Recent methods that extract 3D content from multi-view images generated by diffusion models show great potential. However, it is still challenging for diffusion models to generate dense multi-view consistent images, which is crucial for the quality of 3D content extraction. To address this issue, we propose a novel cascade diffusion framework, which decomposes the challenging dense views generation task into two tractable stages, namely anchor views generation and anchor views interpolation. In the first stage, we train the image diffusion model to generate global consistent anchor views conditioning on image-normal pairs. Subsequently, leveraging our video diffusion model fine-tuned on consecutive multi-view images, we conduct interpolation on the previous anchor views to generate extra dense views. This framework yields dense, multi-view consistent images, providing comprehensive 3D information. To further enhance the overall generation quality, we introduce a coarse-to-fine sampling strategy for the reconstruction algorithm to robustly extract textured meshes from the generated dense images. Extensive experiments demonstrate that our method is capable of generating high-quality 3D content in terms of texture and geometry, surpassing previous image-to-3D baseline methods.

Structure-Based Drug Design (SBDD) is a powerful strategy in computational drug discovery, utilizing three-dimensional protein structures to guide the design of molecules with improved binding affinity. However, capturing complex protein-ligand interactions across multiple scales remains challenging, as current methods often overlook the hierarchical organization and intrinsic asymmetry of these interactions. To address these limitations, we propose MSCoD, a novel Bayesian updating-based generative framework for structure-based drug design. In our MSCoD, Multi-Scale Information Bottleneck (MSIB) was developed, which enables semantic compression at multiple abstraction levels for efficient hierarchical feature extraction. Furthermore, a multi-head cooperative attention (MHCA) mechanism was developed, which employs asymmetric protein-to-ligand attention to capture diverse interaction types while addressing the dimensionality disparity between proteins and ligands. Empirical studies showed that MSCoD outperforms state-of-the-art methods on the benchmark dataset. Case studies on challenging targets such as KRAS G12D further demonstrate its applicability in real-world scenarios. The code and data underlying this article are freely available at https://github.com/xulong0826/MSCoD.

Generative models for materials, especially inorganic crystals, hold potential to transform the theoretical prediction of novel compounds and structures. Advancement in this field depends critically on robust benchmarks and minimal, information-rich datasets that enable meaningful model evaluation. This paper critically examines common datasets and reported metrics for a crystal structure prediction taskx2014generating the most likely structures given the chemical composition of a material. We focus on three key issues: First, materials datasets should contain unique crystal structures; for example, we show that the widely-utilized carbon-24 dataset only contains approx40% unique structures. Second, materials datasets should not be split randomly if polymorphs of many different compositions are numerous, which we find to be the case for the perov-5 dataset. Third, benchmarks can mislead if used uncritically, e.g., reporting a match rate metric without considering the structural variety exhibited by identical building blocks. To address these oft-overlooked issues, we introduce several fixes. We provide revised versions of the carbon-24 dataset: one with duplicates removed, one deduplicated and split by number of atoms N, and two containing only identical structures but with different unit cells. We also propose a new split for the perov-5 dataset which ensures polymorphs are grouped within each split subset, setting a more sensible standard for benchmarking model performance. Finally, we present METRe and cRMSE, new model evaluation metrics that can correct existing issues with the match rate metric.

Generating physically realistic 3D molecular structures remains a core challenge in molecular generative modeling. While diffusion models equipped with equivariant neural networks have made progress in capturing molecular geometries, they often struggle to produce equilibrium structures that adhere to physical principles such as force field consistency. To bridge this gap, we propose Reinforcement Learning with Physical Feedback (RLPF), a novel framework that extends Denoising Diffusion Policy Optimization to 3D molecular generation. RLPF formulates the task as a Markov decision process and applies proximal policy optimization to fine-tune equivariant diffusion models. Crucially, RLPF introduces reward functions derived from force-field evaluations, providing direct physical feedback to guide the generation toward energetically stable and physically meaningful structures. Experiments on the QM9 and GEOM-drug datasets demonstrate that RLPF significantly improves molecular stability compared to existing methods. These results highlight the value of incorporating physics-based feedback into generative modeling. The code is available at: https://github.com/ZhijianZhou/RLPF/tree/verl_diffusion.

In this paper, we tackle a new task of 3D object synthesis, where a 3D model is composited with another object category to create a novel 3D model. However, most existing text/image/3D-to-3D methods struggle to effectively integrate multiple content sources, often resulting in inconsistent textures and inaccurate shapes. To overcome these challenges, we propose a straightforward yet powerful approach, category+3D-to-3D (C33D), for generating novel and structurally coherent 3D models. Our method begins by rendering multi-view images and normal maps from the input 3D model, then generating a novel 2D object using adaptive text-image harmony (ATIH) with the front-view image and a text description from another object category as inputs. To ensure texture consistency, we introduce texture multi-view diffusion, which refines the textures of the remaining multi-view RGB images based on the novel 2D object. For enhanced shape accuracy, we propose shape multi-view diffusion to improve the 2D shapes of both the multi-view RGB images and the normal maps, also conditioned on the novel 2D object. Finally, these outputs are used to reconstruct a complete and novel 3D model. Extensive experiments demonstrate the effectiveness of our method, yielding impressive 3D creations, such as shark(3D)-crocodile(text) in the first row of Fig. 1. A project page is available at: https://xzr52.github.io/C33D/

In contrast to numerous NLP and 2D vision foundational models, learning a 3D foundational model poses considerably greater challenges. This is primarily due to the inherent data variability and diversity of downstream tasks. In this paper, we introduce a novel universal 3D pre-training framework designed to facilitate the acquisition of efficient 3D representation, thereby establishing a pathway to 3D foundational models. Considering that informative 3D features should encode rich geometry and appearance cues that can be utilized to render realistic images, we propose to learn 3D representations by differentiable neural rendering. We train a 3D backbone with a devised volumetric neural renderer by comparing the rendered with the real images. Notably, our approach seamlessly integrates the learned 3D encoder into various downstream tasks. These tasks encompass not only high-level challenges such as 3D detection and segmentation but also low-level objectives like 3D reconstruction and image synthesis, spanning both indoor and outdoor scenarios. Besides, we also illustrate the capability of pre-training a 2D backbone using the proposed methodology, surpassing conventional pre-training methods by a large margin. For the first time, PonderV2 achieves state-of-the-art performance on 11 indoor and outdoor benchmarks, implying its effectiveness. Code and models are available at https://github.com/OpenGVLab/PonderV2.

Visuomotor policy learning has witnessed substantial progress in robotic manipulation, with recent approaches predominantly relying on generative models to model the action distribution. However, these methods often overlook the critical coupling between visual perception and action prediction. In this work, we introduce Triply-Hierarchical Diffusion Policy~(H^{\mathbf{3}DP}), a novel visuomotor learning framework that explicitly incorporates hierarchical structures to strengthen the integration between visual features and action generation. H^{3}DP contains 3 levels of hierarchy: (1) depth-aware input layering that organizes RGB-D observations based on depth information; (2) multi-scale visual representations that encode semantic features at varying levels of granularity; and (3) a hierarchically conditioned diffusion process that aligns the generation of coarse-to-fine actions with corresponding visual features. Extensive experiments demonstrate that H^{3}DP yields a +27.5% average relative improvement over baselines across 44 simulation tasks and achieves superior performance in 4 challenging bimanual real-world manipulation tasks. Project Page: https://lyy-iiis.github.io/h3dp/.

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

Generating multiview images from a single view facilitates the rapid generation of a 3D mesh conditioned on a single image. Recent methods that introduce 3D global representation into diffusion models have shown the potential to generate consistent multiviews, but they have reduced generation speed and face challenges in maintaining generalizability and quality. To address this issue, we propose EpiDiff, a localized interactive multiview diffusion model. At the core of the proposed approach is to insert a lightweight epipolar attention block into the frozen diffusion model, leveraging epipolar constraints to enable cross-view interaction among feature maps of neighboring views. The newly initialized 3D modeling module preserves the original feature distribution of the diffusion model, exhibiting compatibility with a variety of base diffusion models. Experiments show that EpiDiff generates 16 multiview images in just 12 seconds, and it surpasses previous methods in quality evaluation metrics, including PSNR, SSIM and LPIPS. Additionally, EpiDiff can generate a more diverse distribution of views, improving the reconstruction quality from generated multiviews. Please see our project page at https://huanngzh.github.io/EpiDiff/.

Recently, the emergence of diffusion models has opened up new opportunities for single-view reconstruction. However, all the existing methods represent the target object as a closed mesh devoid of any structural information, thus neglecting the part-based structure, which is crucial for many downstream applications, of the reconstructed shape. Moreover, the generated meshes usually suffer from large noises, unsmooth surfaces, and blurry textures, making it challenging to obtain satisfactory part segments using 3D segmentation techniques. In this paper, we present Part123, a novel framework for part-aware 3D reconstruction from a single-view image. We first use diffusion models to generate multiview-consistent images from a given image, and then leverage Segment Anything Model (SAM), which demonstrates powerful generalization ability on arbitrary objects, to generate multiview segmentation masks. To effectively incorporate 2D part-based information into 3D reconstruction and handle inconsistency, we introduce contrastive learning into a neural rendering framework to learn a part-aware feature space based on the multiview segmentation masks. A clustering-based algorithm is also developed to automatically derive 3D part segmentation results from the reconstructed models. Experiments show that our method can generate 3D models with high-quality segmented parts on various objects. Compared to existing unstructured reconstruction methods, the part-aware 3D models from our method benefit some important applications, including feature-preserving reconstruction, primitive fitting, and 3D shape editing.

Self-supervised learning has recently gained growing interest in molecular modeling for scientific tasks such as AI-assisted drug discovery. Current studies consider leveraging both 2D and 3D molecular structures for representation learning. However, relying on straightforward alignment strategies that treat each modality separately, these methods fail to exploit the intrinsic correlation between 2D and 3D representations that reflect the underlying structural characteristics of molecules, and only perform coarse-grained molecule-level alignment. To derive fine-grained alignment and promote structural molecule understanding, we introduce an atomic-relation level "blend-then-predict" self-supervised learning approach, MoleBLEND, which first blends atom relations represented by different modalities into one unified relation matrix for joint encoding, then recovers modality-specific information for 2D and 3D structures individually. By treating atom relationships as anchors, MoleBLEND organically aligns and integrates visually dissimilar 2D and 3D modalities of the same molecule at fine-grained atomic level, painting a more comprehensive depiction of each molecule. Extensive experiments show that MoleBLEND achieves state-of-the-art performance across major 2D/3D molecular benchmarks. We further provide theoretical insights from the perspective of mutual-information maximization, demonstrating that our method unifies contrastive, generative (cross-modality prediction) and mask-then-predict (single-modality prediction) objectives into one single cohesive framework.

Designing enzyme backbones with substrate-specific functionality is a critical challenge in computational protein engineering. Current generative models excel in protein design but face limitations in binding data, substrate-specific control, and flexibility for de novo enzyme backbone generation. To address this, we introduce EnzyBind, a dataset with 11,100 experimentally validated enzyme-substrate pairs specifically curated from PDBbind. Building on this, we propose EnzyControl, a method that enables functional and substrate-specific control in enzyme backbone generation. Our approach generates enzyme backbones conditioned on MSA-annotated catalytic sites and their corresponding substrates, which are automatically extracted from curated enzyme-substrate data. At the core of EnzyControl is EnzyAdapter, a lightweight, modular component integrated into a pretrained motif-scaffolding model, allowing it to become substrate-aware. A two-stage training paradigm further refines the model's ability to generate accurate and functional enzyme structures. Experiments show that our EnzyControl achieves the best performance across structural and functional metrics on EnzyBind and EnzyBench benchmarks, with particularly notable improvements of 13\% in designability and 13\% in catalytic efficiency compared to the baseline models. The code is released at https://github.com/Vecteur-libre/EnzyControl.

3D pre-training is crucial to 3D perception tasks. Nevertheless, limited by the difficulties in collecting clean and complete 3D data, 3D pre-training has persistently faced data scaling challenges. In this work, we introduce a novel self-supervised pre-training framework that incorporates millions of images into 3D pre-training corpora by leveraging a large depth estimation model. New pre-training corpora encounter new challenges in representation ability and embedding efficiency of models. Previous pre-training methods rely on farthest point sampling and k-nearest neighbors to embed a fixed number of 3D tokens. However, these approaches prove inadequate when it comes to embedding millions of samples that feature a diverse range of point numbers, spanning from 1,000 to 100,000. In contrast, we propose a tokenizer with linear-time complexity, which enables the efficient embedding of a flexible number of tokens. Accordingly, a new 3D reconstruction target is proposed to cooperate with our 3D tokenizer. Our method achieves state-of-the-art performance in 3D classification, few-shot learning, and 3D segmentation. Code is available at https://github.com/XuechaoChen/P3P-MAE.

Processing information on 3D objects requires methods stable to rigid-body transformations, in particular rotations, of the input data. In image processing tasks, convolutional neural networks achieve this property using rotation-equivariant operations. However, contrary to images, graphs generally have irregular topology. This makes it challenging to define a rotation-equivariant convolution operation on these structures. In this work, we propose Spherical Graph Convolutional Network (S-GCN) that processes 3D models of proteins represented as molecular graphs. In a protein molecule, individual amino acids have common topological elements. This allows us to unambiguously associate each amino acid with a local coordinate system and construct rotation-equivariant spherical filters that operate on angular information between graph nodes. Within the framework of the protein model quality assessment problem, we demonstrate that the proposed spherical convolution method significantly improves the quality of model assessment compared to the standard message-passing approach. It is also comparable to state-of-the-art methods, as we demonstrate on Critical Assessment of Structure Prediction (CASP) benchmarks. The proposed technique operates only on geometric features of protein 3D models. This makes it universal and applicable to any other geometric-learning task where the graph structure allows constructing local coordinate systems.

Repurposing pre-trained diffusion models has been proven to be effective for NVS. However, these methods are mostly limited to a single object; directly applying such methods to compositional multi-object scenarios yields inferior results, especially incorrect object placement and inconsistent shape and appearance under novel views. How to enhance and systematically evaluate the cross-view consistency of such models remains under-explored. To address this issue, we propose MOVIS to enhance the structural awareness of the view-conditioned diffusion model for multi-object NVS in terms of model inputs, auxiliary tasks, and training strategy. First, we inject structure-aware features, including depth and object mask, into the denoising U-Net to enhance the model's comprehension of object instances and their spatial relationships. Second, we introduce an auxiliary task requiring the model to simultaneously predict novel view object masks, further improving the model's capability in differentiating and placing objects. Finally, we conduct an in-depth analysis of the diffusion sampling process and carefully devise a structure-guided timestep sampling scheduler during training, which balances the learning of global object placement and fine-grained detail recovery. To systematically evaluate the plausibility of synthesized images, we propose to assess cross-view consistency and novel view object placement alongside existing image-level NVS metrics. Extensive experiments on challenging synthetic and realistic datasets demonstrate that our method exhibits strong generalization capabilities and produces consistent novel view synthesis, highlighting its potential to guide future 3D-aware multi-object NVS tasks.

Foundation models are pre-trained on massive data and transferred to downstream tasks via fine-tuning. This work presents Vision Middleware (ViM), a new learning paradigm that targets unified transferring from a single foundation model to a variety of downstream tasks. ViM consists of a zoo of lightweight plug-in modules, each of which is independently learned on a midstream dataset with a shared frozen backbone. Downstream tasks can then benefit from an adequate aggregation of the module zoo thanks to the rich knowledge inherited from midstream tasks. There are three major advantages of such a design. From the efficiency aspect, the upstream backbone can be trained only once and reused for all downstream tasks without tuning. From the scalability aspect, we can easily append additional modules to ViM with no influence on existing modules. From the performance aspect, ViM can include as many midstream tasks as possible, narrowing the task gap between upstream and downstream. Considering these benefits, we believe that ViM, which the community could maintain and develop together, would serve as a powerful tool to assist foundation models.

Fragment-based drug discovery has been an effective paradigm in early-stage drug development. An open challenge in this area is designing linkers between disconnected molecular fragments of interest to obtain chemically-relevant candidate drug molecules. In this work, we propose DiffLinker, an E(3)-equivariant 3D-conditional diffusion model for molecular linker design. Given a set of disconnected fragments, our model places missing atoms in between and designs a molecule incorporating all the initial fragments. Unlike previous approaches that are only able to connect pairs of molecular fragments, our method can link an arbitrary number of fragments. Additionally, the model automatically determines the number of atoms in the linker and its attachment points to the input fragments. We demonstrate that DiffLinker outperforms other methods on the standard datasets generating more diverse and synthetically-accessible molecules. Besides, we experimentally test our method in real-world applications, showing that it can successfully generate valid linkers conditioned on target protein pockets.

3D pose estimation is an invaluable task in computer vision with various practical applications. Especially, 3D pose estimation for multi-person from a monocular video (3DMPPE) is particularly challenging and is still largely uncharted, far from applying to in-the-wild scenarios yet. We pose three unresolved issues with the existing methods: lack of robustness on unseen views during training, vulnerability to occlusion, and severe jittering in the output. As a remedy, we propose POTR-3D, the first realization of a sequence-to-sequence 2D-to-3D lifting model for 3DMPPE, powered by a novel geometry-aware data augmentation strategy, capable of generating unbounded data with a variety of views while caring about the ground plane and occlusions. Through extensive experiments, we verify that the proposed model and data augmentation robustly generalizes to diverse unseen views, robustly recovers the poses against heavy occlusions, and reliably generates more natural and smoother outputs. The effectiveness of our approach is verified not only by achieving the state-of-the-art performance on public benchmarks, but also by qualitative results on more challenging in-the-wild videos. Demo videos are available at https://www.youtube.com/@potr3d.

Open-vocabulary 3D Object Detection (OV-3DDet) addresses the detection of objects from an arbitrary list of novel categories in 3D scenes, which remains a very challenging problem. In this work, we propose CoDAv2, a unified framework designed to innovatively tackle both the localization and classification of novel 3D objects, under the condition of limited base categories. For localization, the proposed 3D Novel Object Discovery (3D-NOD) strategy utilizes 3D geometries and 2D open-vocabulary semantic priors to discover pseudo labels for novel objects during training. 3D-NOD is further extended with an Enrichment strategy that significantly enriches the novel object distribution in the training scenes, and then enhances the model's ability to localize more novel objects. The 3D-NOD with Enrichment is termed 3D-NODE. For classification, the Discovery-driven Cross-modal Alignment (DCMA) module aligns features from 3D point clouds and 2D/textual modalities, employing both class-agnostic and class-specific alignments that are iteratively refined to handle the expanding vocabulary of objects. Besides, 2D box guidance boosts the classification accuracy against complex background noises, which is coined as Box-DCMA. Extensive evaluation demonstrates the superiority of CoDAv2. CoDAv2 outperforms the best-performing method by a large margin (AP_Novel of 9.17 vs. 3.61 on SUN-RGBD and 9.12 vs. 3.74 on ScanNetv2). Source code and pre-trained models are available at the GitHub project page.

Physically realistic materials are pivotal in augmenting the realism of 3D assets across various applications and lighting conditions. However, existing 3D assets and generative models often lack authentic material properties. Manual assignment of materials using graphic software is a tedious and time-consuming task. In this paper, we exploit advancements in Multimodal Large Language Models (MLLMs), particularly GPT-4V, to present a novel approach, Make-it-Real: 1) We demonstrate that GPT-4V can effectively recognize and describe materials, allowing the construction of a detailed material library. 2) Utilizing a combination of visual cues and hierarchical text prompts, GPT-4V precisely identifies and aligns materials with the corresponding components of 3D objects. 3) The correctly matched materials are then meticulously applied as reference for the new SVBRDF material generation according to the original diffuse map, significantly enhancing their visual authenticity. Make-it-Real offers a streamlined integration into the 3D content creation workflow, showcasing its utility as an essential tool for developers of 3D assets.

Recent advances in sparse voxel representations have significantly improved the quality of 3D content generation, enabling high-resolution modeling with fine-grained geometry. However, existing frameworks suffer from severe computational inefficiencies due to the quadratic complexity of attention mechanisms in their two-stage diffusion pipelines. In this work, we propose Ultra3D, an efficient 3D generation framework that significantly accelerates sparse voxel modeling without compromising quality. Our method leverages the compact VecSet representation to efficiently generate a coarse object layout in the first stage, reducing token count and accelerating voxel coordinate prediction. To refine per-voxel latent features in the second stage, we introduce Part Attention, a geometry-aware localized attention mechanism that restricts attention computation within semantically consistent part regions. This design preserves structural continuity while avoiding unnecessary global attention, achieving up to 6.7x speed-up in latent generation. To support this mechanism, we construct a scalable part annotation pipeline that converts raw meshes into part-labeled sparse voxels. Extensive experiments demonstrate that Ultra3D supports high-resolution 3D generation at 1024 resolution and achieves state-of-the-art performance in both visual fidelity and user preference.

3D molecule generation is crucial for drug discovery and material science, requiring models to process complex multi-modalities, including atom types, chemical bonds, and 3D coordinates. A key challenge is integrating these modalities of different shapes while maintaining SE(3) equivariance for 3D coordinates. To achieve this, existing approaches typically maintain separate latent spaces for invariant and equivariant modalities, reducing efficiency in both training and sampling. In this work, we propose Unified Variational Auto-Encoder for 3D Molecular Latent Diffusion Modeling (UAE-3D), a multi-modal VAE that compresses 3D molecules into latent sequences from a unified latent space, while maintaining near-zero reconstruction error. This unified latent space eliminates the complexities of handling multi-modality and equivariance when performing latent diffusion modeling. We demonstrate this by employing the Diffusion Transformer--a general-purpose diffusion model without any molecular inductive bias--for latent generation. Extensive experiments on GEOM-Drugs and QM9 datasets demonstrate that our method significantly establishes new benchmarks in both de novo and conditional 3D molecule generation, achieving leading efficiency and quality.

We introduce a new approach for generating realistic 3D models with UV maps through a representation termed "Object Images." This approach encapsulates surface geometry, appearance, and patch structures within a 64x64 pixel image, effectively converting complex 3D shapes into a more manageable 2D format. By doing so, we address the challenges of both geometric and semantic irregularity inherent in polygonal meshes. This method allows us to use image generation models, such as Diffusion Transformers, directly for 3D shape generation. Evaluated on the ABO dataset, our generated shapes with patch structures achieve point cloud FID comparable to recent 3D generative models, while naturally supporting PBR material generation.

Recent years have witnessed considerable achievements in facial avatar reconstruction with neural volume rendering. Despite notable advancements, the reconstruction of complex and dynamic head movements from monocular videos still suffers from capturing and restoring fine-grained details. In this work, we propose a novel approach, named Tri^2-plane, for monocular photo-realistic volumetric head avatar reconstructions. Distinct from the existing works that rely on a single tri-plane deformation field for dynamic facial modeling, the proposed Tri^2-plane leverages the principle of feature pyramids and three top-to-down lateral connections tri-planes for details improvement. It samples and renders facial details at multiple scales, transitioning from the entire face to specific local regions and then to even more refined sub-regions. Moreover, we incorporate a camera-based geometry-aware sliding window method as an augmentation in training, which improves the robustness beyond the canonical space, with a particular improvement in cross-identity generation capabilities. Experimental outcomes indicate that the Tri^2-plane not only surpasses existing methodologies but also achieves superior performance across quantitative and qualitative assessments. The project website is: https://songluchuan.github.io/Tri2Plane.github.io/.

Understanding the various properties of glycans with machine learning has shown some preliminary promise. However, previous methods mainly focused on modeling the backbone structure of glycans as graphs of monosaccharides (i.e., sugar units), while they neglected the atomic structures underlying each monosaccharide, which are actually important indicators of glycan properties. We fill this blank by introducing the GlycanAA model for All-Atom-wise Glycan modeling. GlycanAA models a glycan as a heterogeneous graph with monosaccharide nodes representing its global backbone structure and atom nodes representing its local atomic-level structures. Based on such a graph, GlycanAA performs hierarchical message passing to capture from local atomic-level interactions to global monosaccharide-level interactions. To further enhance model capability, we pre-train GlycanAA on a high-quality unlabeled glycan dataset, deriving the PreGlycanAA model. We design a multi-scale mask prediction algorithm to endow the model about different levels of dependencies in a glycan. Extensive benchmark results show the superiority of GlycanAA over existing glycan encoders and verify the further improvements achieved by PreGlycanAA. We maintain all resources at https://github.com/kasawa1234/GlycanAA

We present Stable Video Materials 3D (SViM3D), a framework to predict multi-view consistent physically based rendering (PBR) materials, given a single image. Recently, video diffusion models have been successfully used to reconstruct 3D objects from a single image efficiently. However, reflectance is still represented by simple material models or needs to be estimated in additional steps to enable relighting and controlled appearance edits. We extend a latent video diffusion model to output spatially varying PBR parameters and surface normals jointly with each generated view based on explicit camera control. This unique setup allows for relighting and generating a 3D asset using our model as neural prior. We introduce various mechanisms to this pipeline that improve quality in this ill-posed setting. We show state-of-the-art relighting and novel view synthesis performance on multiple object-centric datasets. Our method generalizes to diverse inputs, enabling the generation of relightable 3D assets useful in AR/VR, movies, games and other visual media.

A suitable feature representation that can both preserve the data intrinsic information and reduce data complexity and dimensionality is key to the performance of machine learning models. Deeply rooted in algebraic topology, persistent homology (PH) provides a delicate balance between data simplification and intrinsic structure characterization, and has been applied to various areas successfully. However, the combination of PH and machine learning has been hindered greatly by three challenges, namely topological representation of data, PH-based distance measurements or metrics, and PH-based feature representation. With the development of topological data analysis, progresses have been made on all these three problems, but widely scattered in different literatures. In this paper, we provide a systematical review of PH and PH-based supervised and unsupervised models from a computational perspective. Our emphasizes are the recent development of mathematical models and tools, including PH softwares and PH-based functions, feature representations, kernels, and similarity models. Essentially, this paper can work as a roadmap for the practical application of PH-based machine learning tools. Further, we consider different topological feature representations in different machine learning models, and investigate their impacts on the protein secondary structure classification.

In this paper, we introduce PI3D, a novel and efficient framework that utilizes the pre-trained text-to-image diffusion models to generate high-quality 3D shapes in minutes. On the one hand, it fine-tunes a pre-trained 2D diffusion model into a 3D diffusion model, enabling both 3D generative capabilities and generalization derived from the 2D model. On the other, it utilizes score distillation sampling of 2D diffusion models to quickly improve the quality of the sampled 3D shapes. PI3D enables the migration of knowledge from image to triplane generation by treating it as a set of pseudo-images. We adapt the modules in the pre-training model to enable hybrid training using pseudo and real images, which has proved to be a well-established strategy for improving generalizability. The efficiency of PI3D is highlighted by its ability to sample diverse 3D models in seconds and refine them in minutes. The experimental results confirm the advantages of PI3D over existing methods based on either 3D diffusion models or lifting 2D diffusion models in terms of fast generation of 3D consistent and high-quality models. The proposed PI3D stands as a promising advancement in the field of text-to-3D generation, and we hope it will inspire more research into 3D generation leveraging the knowledge in both 2D and 3D data.

We present the evaluation methodology, datasets and results of the BOP Challenge 2024, the sixth in a series of public competitions organized to capture the state of the art in 6D object pose estimation and related tasks. In 2024, our goal was to transition BOP from lab-like setups to real-world scenarios. First, we introduced new model-free tasks, where no 3D object models are available and methods need to onboard objects just from provided reference videos. Second, we defined a new, more practical 6D object detection task where identities of objects visible in a test image are not provided as input. Third, we introduced new BOP-H3 datasets recorded with high-resolution sensors and AR/VR headsets, closely resembling real-world scenarios. BOP-H3 include 3D models and onboarding videos to support both model-based and model-free tasks. Participants competed on seven challenge tracks, each defined by a task, object onboarding setup, and dataset group. Notably, the best 2024 method for model-based 6D localization of unseen objects (FreeZeV2.1) achieves 22% higher accuracy on BOP-Classic-Core than the best 2023 method (GenFlow), and is only 4% behind the best 2023 method for seen objects (GPose2023) although being significantly slower (24.9 vs 2.7s per image). A more practical 2024 method for this task is Co-op which takes only 0.8s per image and is 25X faster and 13% more accurate than GenFlow. Methods have a similar ranking on 6D detection as on 6D localization but higher run time. On model-based 2D detection of unseen objects, the best 2024 method (MUSE) achieves 21% relative improvement compared to the best 2023 method (CNOS). However, the 2D detection accuracy for unseen objects is still noticealy (-53%) behind the accuracy for seen objects (GDet2023). The online evaluation system stays open and is available at http://bop.felk.cvut.cz/

Self-supervised learning holds the promise of eliminating the need for manual data annotation, enabling models to scale effortlessly to massive datasets and larger architectures. By not being tailored to specific tasks or domains, this training paradigm has the potential to learn visual representations from diverse sources, ranging from natural to aerial images -- using a single algorithm. This technical report introduces DINOv3, a major milestone toward realizing this vision by leveraging simple yet effective strategies. First, we leverage the benefit of scaling both dataset and model size by careful data preparation, design, and optimization. Second, we introduce a new method called Gram anchoring, which effectively addresses the known yet unsolved issue of dense feature maps degrading during long training schedules. Finally, we apply post-hoc strategies that further enhance our models' flexibility with respect to resolution, model size, and alignment with text. As a result, we present a versatile vision foundation model that outperforms the specialized state of the art across a broad range of settings, without fine-tuning. DINOv3 produces high-quality dense features that achieve outstanding performance on various vision tasks, significantly surpassing previous self- and weakly-supervised foundation models. We also share the DINOv3 suite of vision models, designed to advance the state of the art on a wide spectrum of tasks and data by providing scalable solutions for diverse resource constraints and deployment scenarios.

Reconstructing dynamic 3D scenes (i.e., 4D geometry) from monocular video is an important yet challenging problem. Conventional multiview geometry-based approaches often struggle with dynamic motion, whereas recent learning-based methods either require specialized 4D representation or sophisticated optimization. In this paper, we present Sora3R, a novel framework that taps into the rich spatiotemporal priors of large-scale video diffusion models to directly infer 4D pointmaps from casual videos. Sora3R follows a two-stage pipeline: (1) we adapt a pointmap VAE from a pretrained video VAE, ensuring compatibility between the geometry and video latent spaces; (2) we finetune a diffusion backbone in combined video and pointmap latent space to generate coherent 4D pointmaps for every frame. Sora3R operates in a fully feedforward manner, requiring no external modules (e.g., depth, optical flow, or segmentation) or iterative global alignment. Extensive experiments demonstrate that Sora3R reliably recovers both camera poses and detailed scene geometry, achieving performance on par with state-of-the-art methods for dynamic 4D reconstruction across diverse scenarios.

Retrosynthesis, which aims to find a route to synthesize a target molecule from commercially available starting materials, is a critical task in drug discovery and materials design. Recently, the combination of ML-based single-step reaction predictors with multi-step planners has led to promising results. However, the single-step predictors are mostly trained offline to optimize the single-step accuracy, without considering complete routes. Here, we leverage reinforcement learning (RL) to improve the single-step predictor, by using a tree-shaped MDP to optimize complete routes. Specifically, we propose a novel online training algorithm, called Planning with Dual Value Networks (PDVN), which alternates between the planning phase and updating phase. In PDVN, we construct two separate value networks to predict the synthesizability and cost of molecules, respectively. To maintain the single-step accuracy, we design a two-branch network structure for the single-step predictor. On the widely-used USPTO dataset, our PDVN algorithm improves the search success rate of existing multi-step planners (e.g., increasing the success rate from 85.79% to 98.95% for Retro*, and reducing the number of model calls by half while solving 99.47% molecules for RetroGraph). Additionally, PDVN helps find shorter synthesis routes (e.g., reducing the average route length from 5.76 to 4.83 for Retro*, and from 5.63 to 4.78 for RetroGraph).

We present VPNeXt, a new and simple model for the Plain Vision Transformer (ViT). Unlike the many related studies that share the same homogeneous paradigms, VPNeXt offers a fresh perspective on dense representation based on ViT. In more detail, the proposed VPNeXt addressed two concerns about the existing paradigm: (1) Is it necessary to use a complex Transformer Mask Decoder architecture to obtain good representations? (2) Does the Plain ViT really need to depend on the mock pyramid feature for upsampling? For (1), we investigated the potential underlying reasons that contributed to the effectiveness of the Transformer Decoder and introduced the Visual Context Replay (VCR) to achieve similar effects efficiently. For (2), we introduced the ViTUp module. This module fully utilizes the previously overlooked ViT real pyramid feature to achieve better upsampling results compared to the earlier mock pyramid feature. This represents the first instance of such functionality in the field of semantic segmentation for Plain ViT. We performed ablation studies on related modules to verify their effectiveness gradually. We conducted relevant comparative experiments and visualizations to show that VPNeXt achieved state-of-the-art performance with a simple and effective design. Moreover, the proposed VPNeXt significantly exceeded the long-established mIoU wall/barrier of the VOC2012 dataset, setting a new state-of-the-art by a large margin, which also stands as the largest improvement since 2015.

3D reconstruction, which aims to recover the dense three-dimensional structure of a scene, is a cornerstone technology for numerous applications, including augmented/virtual reality, autonomous driving, and robotics. While traditional pipelines like Structure from Motion (SfM) and Multi-View Stereo (MVS) achieve high precision through iterative optimization, they are limited by complex workflows, high computational cost, and poor robustness in challenging scenarios like texture-less regions. Recently, deep learning has catalyzed a paradigm shift in 3D reconstruction. A new family of models, exemplified by DUSt3R, has pioneered a feed-forward approach. These models employ a unified deep network to jointly infer camera poses and dense geometry directly from an Unconstrained set of images in a single forward pass. This survey provides a systematic review of this emerging domain. We begin by dissecting the technical framework of these feed-forward models, including their Transformer-based correspondence modeling, joint pose and geometry regression mechanisms, and strategies for scaling from two-view to multi-view scenarios. To highlight the disruptive nature of this new paradigm, we contrast it with both traditional pipelines and earlier learning-based methods like MVSNet. Furthermore, we provide an overview of relevant datasets and evaluation metrics. Finally, we discuss the technology's broad application prospects and identify key future challenges and opportunities, such as model accuracy and scalability, and handling dynamic scenes.

Convolutional Neural Networks (CNN) have been regarded as a powerful class of models for image recognition problems. Nevertheless, it is not trivial when utilizing a CNN for learning spatio-temporal video representation. A few studies have shown that performing 3D convolutions is a rewarding approach to capture both spatial and temporal dimensions in videos. However, the development of a very deep 3D CNN from scratch results in expensive computational cost and memory demand. A valid question is why not recycle off-the-shelf 2D networks for a 3D CNN. In this paper, we devise multiple variants of bottleneck building blocks in a residual learning framework by simulating 3times3times3 convolutions with 1times3times3 convolutional filters on spatial domain (equivalent to 2D CNN) plus 3times1times1 convolutions to construct temporal connections on adjacent feature maps in time. Furthermore, we propose a new architecture, named Pseudo-3D Residual Net (P3D ResNet), that exploits all the variants of blocks but composes each in different placement of ResNet, following the philosophy that enhancing structural diversity with going deep could improve the power of neural networks. Our P3D ResNet achieves clear improvements on Sports-1M video classification dataset against 3D CNN and frame-based 2D CNN by 5.3% and 1.8%, respectively. We further examine the generalization performance of video representation produced by our pre-trained P3D ResNet on five different benchmarks and three different tasks, demonstrating superior performances over several state-of-the-art techniques.

We propose a Pose-Free Large Reconstruction Model (PF-LRM) for reconstructing a 3D object from a few unposed images even with little visual overlap, while simultaneously estimating the relative camera poses in ~1.3 seconds on a single A100 GPU. PF-LRM is a highly scalable method utilizing the self-attention blocks to exchange information between 3D object tokens and 2D image tokens; we predict a coarse point cloud for each view, and then use a differentiable Perspective-n-Point (PnP) solver to obtain camera poses. When trained on a huge amount of multi-view posed data of ~1M objects, PF-LRM shows strong cross-dataset generalization ability, and outperforms baseline methods by a large margin in terms of pose prediction accuracy and 3D reconstruction quality on various unseen evaluation datasets. We also demonstrate our model's applicability in downstream text/image-to-3D task with fast feed-forward inference. Our project website is at: https://totoro97.github.io/pf-lrm .

Recent advancements in multimodal pre-training methods have shown promising efficacy in 3D representation learning by aligning features across 3D modality, their 2D counterpart modality, and corresponding language modality. However, the methods used by existing multimodal pre-training frameworks to gather multimodal data for 3D applications lack scalability and comprehensiveness, potentially constraining the full potential of multimodal learning. The main bottleneck lies in the language modality's scalability and comprehensiveness. To address this bottleneck, we introduce ULIP-2, a multimodal pre-training framework that leverages state-of-the-art multimodal large language models (LLMs) pre-trained on extensive knowledge to automatically generate holistic language counterparts for 3D objects. We conduct experiments on two large-scale datasets, Objaverse and ShapeNet55, and release our generated three-modality triplet datasets (3D Point Cloud - Image - Language), named "ULIP-Objaverse Triplets" and "ULIP-ShapeNet Triplets". ULIP-2 requires only 3D data itself and eliminates the need for any manual annotation effort, demonstrating its scalability; and ULIP-2 achieves remarkable improvements on downstream zero-shot classification on ModelNet40 (74% Top1 Accuracy). Moreover, ULIP-2 sets a new record on the real-world ScanObjectNN benchmark (91.5% Overall Accuracy) while utilizing only 1.4 million parameters(~10x fewer than current SOTA), signifying a breakthrough in scalable multimodal 3D representation learning without human annotations. The code and datasets are available at https://github.com/salesforce/ULIP.

Texturing is a crucial step in the 3D asset production workflow, which enhances the visual appeal and diversity of 3D assets. Despite recent advancements in Text-to-Texture (T2T) generation, existing methods often yield subpar results, primarily due to local discontinuities, inconsistencies across multiple views, and their heavy dependence on UV unwrapping outcomes. To tackle these challenges, we propose a novel generation-refinement 3D texturing framework called MVPaint, which can generate high-resolution, seamless textures while emphasizing multi-view consistency. MVPaint mainly consists of three key modules. 1) Synchronized Multi-view Generation (SMG). Given a 3D mesh model, MVPaint first simultaneously generates multi-view images by employing an SMG model, which leads to coarse texturing results with unpainted parts due to missing observations. 2) Spatial-aware 3D Inpainting (S3I). To ensure complete 3D texturing, we introduce the S3I method, specifically designed to effectively texture previously unobserved areas. 3) UV Refinement (UVR). Furthermore, MVPaint employs a UVR module to improve the texture quality in the UV space, which first performs a UV-space Super-Resolution, followed by a Spatial-aware Seam-Smoothing algorithm for revising spatial texturing discontinuities caused by UV unwrapping. Moreover, we establish two T2T evaluation benchmarks: the Objaverse T2T benchmark and the GSO T2T benchmark, based on selected high-quality 3D meshes from the Objaverse dataset and the entire GSO dataset, respectively. Extensive experimental results demonstrate that MVPaint surpasses existing state-of-the-art methods. Notably, MVPaint could generate high-fidelity textures with minimal Janus issues and highly enhanced cross-view consistency.

Proteins are complex biomolecules that perform a variety of crucial functions within living organisms. Designing and generating novel proteins can pave the way for many future synthetic biology applications, including drug discovery. However, it remains a challenging computational task due to the large modeling space of protein structures. In this study, we propose a latent diffusion model that can reduce the complexity of protein modeling while flexibly capturing the distribution of natural protein structures in a condensed latent space. Specifically, we propose an equivariant protein autoencoder that embeds proteins into a latent space and then uses an equivariant diffusion model to learn the distribution of the latent protein representations. Experimental results demonstrate that our method can effectively generate novel protein backbone structures with high designability and efficiency.

We study the problem of applying 3D Foundation Models (3DFMs) to dense Novel View Synthesis (NVS). Despite significant progress in Novel View Synthesis powered by NeRF and 3DGS, current approaches remain reliant on accurate 3D attributes (e.g., camera poses and point clouds) acquired from Structure-from-Motion (SfM), which is often slow and fragile in low-texture or low-overlap captures. Recent 3DFMs showcase orders of magnitude speedup over the traditional pipeline and great potential for online NVS. But most of the validation and conclusions are confined to sparse-view settings. Our study reveals that naively scaling 3DFMs to dense views encounters two fundamental barriers: dramatically increasing VRAM burden and imperfect outputs that degrade initialization-sensitive 3D training. To address these barriers, we introduce VGGT-X, incorporating a memory-efficient VGGT implementation that scales to 1,000+ images, an adaptive global alignment for VGGT output enhancement, and robust 3DGS training practices. Extensive experiments show that these measures substantially close the fidelity gap with COLMAP-initialized pipelines, achieving state-of-the-art results in dense COLMAP-free NVS and pose estimation. Additionally, we analyze the causes of remaining gaps with COLMAP-initialized rendering, providing insights for the future development of 3D foundation models and dense NVS. Our project page is available at https://dekuliutesla.github.io/vggt-x.github.io/

Protein design, a grand challenge of the day, involves optimization on a fitness landscape, and leading methods adopt a model-based approach where a model is trained on a training set (protein sequences and fitness) and proposes candidates to explore next. These methods are challenged by sparsity of high-fitness samples in the training set, a problem that has been in the literature. A less recognized but equally important problem stems from the distribution of training samples in the design space: leading methods are not designed for scenarios where the desired optimum is in a region that is not only poorly represented in training data, but also relatively far from the highly represented low-fitness regions. We show that this problem of "separation" in the design space is a significant bottleneck in existing model-based optimization tools and propose a new approach that uses a novel VAE as its search model to overcome the problem. We demonstrate its advantage over prior methods in robustly finding improved samples, regardless of the imbalance and separation between low- and high-fitness training samples. Our comprehensive benchmark on real and semi-synthetic protein datasets as well as solution design for physics-informed neural networks, showcases the generality of our approach in discrete and continuous design spaces. Our implementation is available at https://github.com/sabagh1994/PGVAE.

Diffusion Probabilistic Models (DPMs) are generative models showing competitive performance in various domains, including image synthesis and 3D point cloud generation. Sampling from pre-trained DPMs involves multiple neural function evaluations (NFEs) to transform Gaussian noise samples into images, resulting in higher computational costs compared to single-step generative models such as GANs or VAEs. Therefore, reducing the number of NFEs while preserving generation quality is crucial. To address this, we propose LD3, a lightweight framework designed to learn the optimal time discretization for sampling. LD3 can be combined with various samplers and consistently improves generation quality without having to retrain resource-intensive neural networks. We demonstrate analytically and empirically that LD3 improves sampling efficiency with much less computational overhead. We evaluate our method with extensive experiments on 7 pre-trained models, covering unconditional and conditional sampling in both pixel-space and latent-space DPMs. We achieve FIDs of 2.38 (10 NFE), and 2.27 (10 NFE) on unconditional CIFAR10 and AFHQv2 in 5-10 minutes of training. LD3 offers an efficient approach to sampling from pre-trained diffusion models. Code is available at https://github.com/vinhsuhi/LD3.

Recent inverse problem solvers that leverage generative diffusion priors have garnered significant attention due to their exceptional quality. However, adaptation of the prior is necessary when there exists a discrepancy between the training and testing distributions. In this work, we propose deep diffusion image prior (DDIP), which generalizes the recent adaptation method of SCD by introducing a formal connection to the deep image prior. Under this framework, we propose an efficient adaptation method dubbed D3IP, specified for 3D measurements, which accelerates DDIP by orders of magnitude while achieving superior performance. D3IP enables seamless integration of 3D inverse solvers and thus leads to coherent 3D reconstruction. Moreover, we show that meta-learning techniques can also be applied to yield even better performance. We show that our method is capable of solving diverse 3D reconstructive tasks from the generative prior trained only with phantom images that are vastly different from the training set, opening up new opportunities of applying diffusion inverse solvers even when training with gold standard data is impossible. Code: https://github.com/HJ-harry/DDIP3D