Daily Papers

Deep learning promises to dramatically improve scoring functions for molecular docking, leading to substantial advances in binding pose prediction and virtual screening. To train scoring functions-and to perform molecular docking-one must generate a set of candidate ligand binding poses. Unfortunately, the sampling protocols currently used to generate candidate poses frequently fail to produce any poses close to the correct, experimentally determined pose, unless information about the correct pose is provided. This limits the accuracy of learned scoring functions and molecular docking. Here, we describe two improved protocols for pose sampling: GLOW (auGmented sampLing with sOftened vdW potential) and a novel technique named IVES (IteratiVe Ensemble Sampling). Our benchmarking results demonstrate the effectiveness of our methods in improving the likelihood of sampling accurate poses, especially for binding pockets whose shape changes substantially when different ligands bind. This improvement is observed across both experimentally determined and AlphaFold-generated protein structures. Additionally, we present datasets of candidate ligand poses generated using our methods for each of around 5,000 protein-ligand cross-docking pairs, for training and testing scoring functions. To benefit the research community, we provide these cross-docking datasets and an open-source Python implementation of GLOW and IVES at https://github.com/drorlab/GLOW_IVES .

Predicting the binding structure of a small molecule ligand to a protein -- a task known as molecular docking -- is critical to drug design. Recent deep learning methods that treat docking as a regression problem have decreased runtime compared to traditional search-based methods but have yet to offer substantial improvements in accuracy. We instead frame molecular docking as a generative modeling problem and develop DiffDock, a diffusion generative model over the non-Euclidean manifold of ligand poses. To do so, we map this manifold to the product space of the degrees of freedom (translational, rotational, and torsional) involved in docking and develop an efficient diffusion process on this space. Empirically, DiffDock obtains a 38% top-1 success rate (RMSD<2A) on PDBBind, significantly outperforming the previous state-of-the-art of traditional docking (23%) and deep learning (20%) methods. Moreover, while previous methods are not able to dock on computationally folded structures (maximum accuracy 10.4%), DiffDock maintains significantly higher precision (21.7%). Finally, DiffDock has fast inference times and provides confidence estimates with high selective accuracy.

The effects of ligand binding on protein structures and their in vivo functions carry numerous implications for modern biomedical research and biotechnology development efforts such as drug discovery. Although several deep learning (DL) methods and benchmarks designed for protein-ligand docking have recently been introduced, to date no prior works have systematically studied the behavior of the latest docking and structure prediction methods within the broadly applicable context of (1) using predicted (apo) protein structures for docking (e.g., for applicability to new proteins); (2) binding multiple (cofactor) ligands concurrently to a given target protein (e.g., for enzyme design); and (3) having no prior knowledge of binding pockets (e.g., for generalization to unknown pockets). To enable a deeper understanding of docking methods' real-world utility, we introduce PoseBench, the first comprehensive benchmark for broadly applicable protein-ligand docking. PoseBench enables researchers to rigorously and systematically evaluate DL methods for apo-to-holo protein-ligand docking and protein-ligand structure prediction using both primary ligand and multi-ligand benchmark datasets, the latter of which we introduce for the first time to the DL community. Empirically, using PoseBench, we find that (1) DL co-folding methods generally outperform comparable conventional and DL docking baselines, yet popular methods such as AlphaFold 3 are still challenged by prediction targets with novel protein sequences; (2) certain DL co-folding methods are highly sensitive to their input multiple sequence alignments, while others are not; and (3) DL methods struggle to strike a balance between structural accuracy and chemical specificity when predicting novel or multi-ligand protein targets. Code, data, tutorials, and benchmark results are available at https://github.com/BioinfoMachineLearning/PoseBench.

Predicting how a drug-like molecule binds to a specific protein target is a core problem in drug discovery. An extremely fast computational binding method would enable key applications such as fast virtual screening or drug engineering. Existing methods are computationally expensive as they rely on heavy candidate sampling coupled with scoring, ranking, and fine-tuning steps. We challenge this paradigm with EquiBind, an SE(3)-equivariant geometric deep learning model performing direct-shot prediction of both i) the receptor binding location (blind docking) and ii) the ligand's bound pose and orientation. EquiBind achieves significant speed-ups and better quality compared to traditional and recent baselines. Further, we show extra improvements when coupling it with existing fine-tuning techniques at the cost of increased running time. Finally, we propose a novel and fast fine-tuning model that adjusts torsion angles of a ligand's rotatable bonds based on closed-form global minima of the von Mises angular distance to a given input atomic point cloud, avoiding previous expensive differential evolution strategies for energy minimization.

Ligand molecule conformation generation is a critical challenge in drug discovery. Deep learning models have been developed to tackle this problem, particularly through the use of generative models in recent years. However, these models often generate conformations that lack meaningful structure and randomness due to the absence of essential side information. Examples of such side information include the chemical and geometric features of the target protein, ligand-target compound interactions, and ligand chemical properties. Without these constraints, the generated conformations may not be suitable for further selection and design of new drugs. To address this limitation, we propose a novel method for generating ligand conformations that leverage side information and incorporate flexible constraints into standard diffusion models. Drawing inspiration from the concept of message passing, we introduce ligand-target massage passing block, a mechanism that facilitates the exchange of information between target nodes and ligand nodes, thereby incorporating target node features. To capture non-covalent interactions, we introduce ligand-target compound inter and intra edges. To further improve the biological relevance of the generated conformations, we train energy models using scalar chemical features. These models guide the progress of the standard Denoising Diffusion Probabilistic Models, resulting in more biologically meaningful conformations. We evaluate the performance of SIDEGEN using the PDBBind-2020 dataset, comparing it against other methods. The results demonstrate improvements in both Aligned RMSD and Ligand RMSD evaluations. Specifically, our model outperforms GeoDiff (trained on PDBBind-2020) by 20% in terms of the median aligned RMSD metric.

Modeling the interaction between proteins and ligands and accurately predicting their binding structures is a critical yet challenging task in drug discovery. Recent advancements in deep learning have shown promise in addressing this challenge, with sampling-based and regression-based methods emerging as two prominent approaches. However, these methods have notable limitations. Sampling-based methods often suffer from low efficiency due to the need for generating multiple candidate structures for selection. On the other hand, regression-based methods offer fast predictions but may experience decreased accuracy. Additionally, the variation in protein sizes often requires external modules for selecting suitable binding pockets, further impacting efficiency. In this work, we propose FABind, an end-to-end model that combines pocket prediction and docking to achieve accurate and fast protein-ligand binding. FABind incorporates a unique ligand-informed pocket prediction module, which is also leveraged for docking pose estimation. The model further enhances the docking process by incrementally integrating the predicted pocket to optimize protein-ligand binding, reducing discrepancies between training and inference. Through extensive experiments on benchmark datasets, our proposed FABind demonstrates strong advantages in terms of effectiveness and efficiency compared to existing methods. Our code is available at https://github.com/QizhiPei/FABind

Foundation models applied to bio-molecular space hold promise to accelerate drug discovery. Molecular representation is key to building such models. Previous works have typically focused on a single representation or view of the molecules. Here, we develop a multi-view foundation model approach, that integrates molecular views of graph, image and text. Single-view foundation models are each pre-trained on a dataset of up to 200M molecules and then aggregated into combined representations. Our multi-view model is validated on a diverse set of 18 tasks, encompassing ligand-protein binding, molecular solubility, metabolism and toxicity. We show that the multi-view models perform robustly and are able to balance the strengths and weaknesses of specific views. We then apply this model to screen compounds against a large (>100 targets) set of G Protein-Coupled receptors (GPCRs). From this library of targets, we identify 33 that are related to Alzheimer's disease. On this subset, we employ our model to identify strong binders, which are validated through structure-based modeling and identification of key binding motifs.

Molecular docking is critical to structure-based virtual screening, yet the throughput of such workflows is limited by the expensive optimization of scoring functions involved in most docking algorithms. We explore how machine learning can accelerate this process by learning a scoring function with a functional form that allows for more rapid optimization. Specifically, we define the scoring function to be the cross-correlation of multi-channel ligand and protein scalar fields parameterized by equivariant graph neural networks, enabling rapid optimization over rigid-body degrees of freedom with fast Fourier transforms. The runtime of our approach can be amortized at several levels of abstraction, and is particularly favorable for virtual screening settings with a common binding pocket. We benchmark our scoring functions on two simplified docking-related tasks: decoy pose scoring and rigid conformer docking. Our method attains similar but faster performance on crystal structures compared to the widely-used Vina and Gnina scoring functions, and is more robust on computationally predicted structures. Code is available at https://github.com/bjing2016/scalar-fields.

Identifying the chemical structure from a graphical representation, or image, of a molecule is a challenging pattern recognition task that would greatly benefit drug development. Yet, existing methods for chemical structure recognition do not typically generalize well, and show diminished effectiveness when confronted with domains where data is sparse, or costly to generate, such as hand-drawn molecule images. To address this limitation, we propose a new chemical structure recognition tool that delivers state-of-the-art performance and can adapt to new domains with a limited number of data samples and supervision. Unlike previous approaches, our method provides atom-level localization, and can therefore segment the image into the different atoms and bonds. Our model is the first model to perform OCSR with atom-level entity detection with only SMILES supervision. Through rigorous and extensive benchmarking, we demonstrate the preeminence of our chemical structure recognition approach in terms of data efficiency, accuracy, and atom-level entity prediction.

Molecular Representation Learning (MRL) has proven impactful in numerous biochemical applications such as drug discovery and enzyme design. While Graph Neural Networks (GNNs) are effective at learning molecular representations from a 2D molecular graph or a single 3D structure, existing works often overlook the flexible nature of molecules, which continuously interconvert across conformations via chemical bond rotations and minor vibrational perturbations. To better account for molecular flexibility, some recent works formulate MRL as an ensemble learning problem, focusing on explicitly learning from a set of conformer structures. However, most of these studies have limited datasets, tasks, and models. In this work, we introduce the first MoleculAR Conformer Ensemble Learning (MARCEL) benchmark to thoroughly evaluate the potential of learning on conformer ensembles and suggest promising research directions. MARCEL includes four datasets covering diverse molecule- and reaction-level properties of chemically diverse molecules including organocatalysts and transition-metal catalysts, extending beyond the scope of common GNN benchmarks that are confined to drug-like molecules. In addition, we conduct a comprehensive empirical study, which benchmarks representative 1D, 2D, and 3D molecular representation learning models, along with two strategies that explicitly incorporate conformer ensembles into 3D MRL models. Our findings reveal that direct learning from an accessible conformer space can improve performance on a variety of tasks and models.

Accurate prediction of protein-ligand binding affinities is crucial in drug discovery, particularly during hit-to-lead and lead optimization phases, however, limitations in ligand force fields continue to impact prediction accuracy. In this work, we validate relative binding free energy (RBFE) accuracy using neural network potentials (NNPs) for the ligands. We utilize a novel NNP model, AceForce 1.0, based on the TensorNet architecture for small molecules that broadens the applicability to diverse drug-like compounds, including all important chemical elements and supporting charged molecules. Using established benchmarks, we show overall improved accuracy and correlation in binding affinity predictions compared with GAFF2 for molecular mechanics and ANI2-x for NNPs. Slightly less accuracy but comparable correlations with OPLS4. We also show that we can run the NNP simulations at 2 fs timestep, at least two times larger than previous NNP models, providing significant speed gains. The results show promise for further evolutions of free energy calculations using NNPs while demonstrating its practical use already with the current generation. The code and NNP model are publicly available for research use.

Graph neural networks are emerging as promising methods for modeling molecular graphs, in which nodes and edges correspond to atoms and chemical bonds, respectively. Recent studies show that when 3D molecular geometries, such as bond lengths and angles, are available, molecular property prediction tasks can be made more accurate. However, computing of 3D molecular geometries requires quantum calculations that are computationally prohibitive. For example, accurate calculation of 3D geometries of a small molecule requires hours of computing time using density functional theory (DFT). Here, we propose to predict the ground-state 3D geometries from molecular graphs using machine learning methods. To make this feasible, we develop a benchmark, known as Molecule3D, that includes a dataset with precise ground-state geometries of approximately 4 million molecules derived from DFT. We also provide a set of software tools for data processing, splitting, training, and evaluation, etc. Specifically, we propose to assess the error and validity of predicted geometries using four metrics. We implement two baseline methods that either predict the pairwise distance between atoms or atom coordinates in 3D space. Experimental results show that, compared with generating 3D geometries with RDKit, our method can achieve comparable prediction accuracy but with much smaller computational costs. Our Molecule3D is available as a module of the MoleculeX software library (https://github.com/divelab/MoleculeX).

Human pose and shape (HPS) estimation methods achieve remarkable results. However, current HPS benchmarks are mostly designed to test models in scenarios that are similar to the training data. This can lead to critical situations in real-world applications when the observed data differs significantly from the training data and hence is out-of-distribution (OOD). It is therefore important to test and improve the OOD robustness of HPS methods. To address this fundamental problem, we develop a simulator that can be controlled in a fine-grained manner using interpretable parameters to explore the manifold of images of human pose, e.g. by varying poses, shapes, and clothes. We introduce a learning-based testing method, termed PoseExaminer, that automatically diagnoses HPS algorithms by searching over the parameter space of human pose images to find the failure modes. Our strategy for exploring this high-dimensional parameter space is a multi-agent reinforcement learning system, in which the agents collaborate to explore different parts of the parameter space. We show that our PoseExaminer discovers a variety of limitations in current state-of-the-art models that are relevant in real-world scenarios but are missed by current benchmarks. For example, it finds large regions of realistic human poses that are not predicted correctly, as well as reduced performance for humans with skinny and corpulent body shapes. In addition, we show that fine-tuning HPS methods by exploiting the failure modes found by PoseExaminer improve their robustness and even their performance on standard benchmarks by a significant margin. The code are available for research purposes.

Molecular structure recognition is the task of translating a molecular image into its graph structure. Significant variation in drawing styles and conventions exhibited in chemical literature poses a significant challenge for automating this task. In this paper, we propose MolScribe, a novel image-to-graph generation model that explicitly predicts atoms and bonds, along with their geometric layouts, to construct the molecular structure. Our model flexibly incorporates symbolic chemistry constraints to recognize chirality and expand abbreviated structures. We further develop data augmentation strategies to enhance the model robustness against domain shifts. In experiments on both synthetic and realistic molecular images, MolScribe significantly outperforms previous models, achieving 76-93% accuracy on public benchmarks. Chemists can also easily verify MolScribe's prediction, informed by its confidence estimation and atom-level alignment with the input image. MolScribe is publicly available through Python and web interfaces: https://github.com/thomas0809/MolScribe.

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.

The study of rigid protein-protein docking plays an essential role in a variety of tasks such as drug design and protein engineering. Recently, several learning-based methods have been proposed for the task, exhibiting much faster docking speed than those computational methods. In this paper, we propose a novel learning-based method called ElliDock, which predicts an elliptic paraboloid to represent the protein-protein docking interface. To be specific, our model estimates elliptic paraboloid interfaces for the two input proteins respectively, and obtains the roto-translation transformation for docking by making two interfaces coincide. By its design, ElliDock is independently equivariant with respect to arbitrary rotations/translations of the proteins, which is an indispensable property to ensure the generalization of the docking process. Experimental evaluations show that ElliDock achieves the fastest inference time among all compared methods and is strongly competitive with current state-of-the-art learning-based models such as DiffDock-PP and Multimer particularly for antibody-antigen docking.

Molecular docking is a key computational tool utilized to predict the binding conformations of small molecules to protein targets, which is fundamental in the design of novel drugs. Despite recent advancements in geometric deep learning-based approaches leading to improvements in blind docking efficiency, these methods have encountered notable challenges, such as limited generalization performance on unseen proteins, the inability to concurrently address the settings of blind docking and site-specific docking, and the frequent occurrence of physical implausibilities such as inter-molecular steric clash. In this study, we introduce DeltaDock, a robust and versatile framework designed for efficient molecular docking to overcome these challenges. DeltaDock operates in a two-step process: rapid initial complex structures sampling followed by multi-scale iterative refinement of the initial structures. In the initial stage, to sample accurate structures with high efficiency, we develop a ligand-dependent binding site prediction model founded on large protein models and graph neural networks. This model is then paired with GPU-accelerated sampling algorithms. The sampled structures are updated using a multi-scale iterative refinement module that captures both protein-ligand atom-atom interactions and residue-atom interactions in the following stage. Distinct from previous geometric deep learning methods that are conditioned on the blind docking setting, DeltaDock demonstrates superior performance in both blind docking and site-specific docking settings. Comprehensive experimental results reveal that DeltaDock consistently surpasses baseline methods in terms of docking accuracy. Furthermore, it displays remarkable generalization capabilities and proficiency for predicting physically valid structures, thereby attesting to its robustness and reliability in various scenarios.

The development of reliable and extensible molecular mechanics (MM) force fields -- fast, empirical models characterizing the potential energy surface of molecular systems -- is indispensable for biomolecular simulation and computer-aided drug design. Here, we introduce a generalized and extensible machine-learned MM force field, espaloma-0.3, and an end-to-end differentiable framework using graph neural networks to overcome the limitations of traditional rule-based methods. Trained in a single GPU-day to fit a large and diverse quantum chemical dataset of over 1.1M energy and force calculations, espaloma-0.3 reproduces quantum chemical energetic properties of chemical domains highly relevant to drug discovery, including small molecules, peptides, and nucleic acids. Moreover, this force field maintains the quantum chemical energy-minimized geometries of small molecules and preserves the condensed phase properties of peptides, self-consistently parametrizing proteins and ligands to produce stable simulations leading to highly accurate predictions of binding free energies. This methodology demonstrates significant promise as a path forward for systematically building more accurate force fields that are easily extensible to new chemical domains of interest.

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.

Motivation: Ab initio protein docking represents a major challenge for optimizing a noisy and costly "black box"-like function in a high-dimensional space. Despite progress in this field, there is no docking method available for rigorous uncertainty quantification (UQ) of its solution quality (e.g. interface RMSD or iRMSD). Results: We introduce a novel algorithm, Bayesian Active Learning (BAL), for optimization and UQ of such black-box functions and flexible protein docking. BAL directly models the posterior distribution of the global optimum (or native structures for protein docking) with active sampling and posterior estimation iteratively feeding each other. Furthermore, we use complex normal modes to represent a homogeneous Euclidean conformation space suitable for high-dimension optimization and construct funnel-like energy models for encounter complexes. Over a protein docking benchmark set and a CAPRI set including homology docking, we establish that BAL significantly improve against both starting points by rigid docking and refinements by particle swarm optimization, providing for one third targets a top-3 near-native prediction. BAL also generates tight confidence intervals with half range around 25% of iRMSD and confidence level at 85%. Its estimated probability of a prediction being native or not achieves binary classification AUROC at 0.93 and AUPRC over 0.60 (compared to 0.14 by chance); and also found to help ranking predictions. To the best of our knowledge, this study represents the first uncertainty quantification solution for protein docking, with theoretical rigor and comprehensive assessment. Source codes are available at https://github.com/Shen-Lab/BAL.

Object appearances change dramatically with pose variations. This creates a challenge for embedding schemes that seek to map instances with the same object ID to locations that are as close as possible. This issue becomes significantly heightened in complex computer vision tasks such as re-identification(reID). In this paper, we suggest that these dramatic appearance changes are indications that an object ID is composed of multiple natural groups, and it is counterproductive to forcefully map instances from different groups to a common location. This leads us to introduce Relation Preserving Triplet Mining (RPTM), a feature-matching guided triplet mining scheme, that ensures that triplets will respect the natural subgroupings within an object ID. We use this triplet mining mechanism to establish a pose-aware, well-conditioned triplet loss by implicitly enforcing view consistency. This allows a single network to be trained with fixed parameters across datasets while providing state-of-the-art results. Code is available at https://github.com/adhirajghosh/RPTM_reid.

Molecule pretraining has quickly become the go-to schema to boost the performance of AI-based drug discovery. Naturally, molecules can be represented as 2D topological graphs or 3D geometric point clouds. Although most existing pertaining methods focus on merely the single modality, recent research has shown that maximizing the mutual information (MI) between such two modalities enhances the molecule representation ability. Meanwhile, existing molecule multi-modal pretraining approaches approximate MI based on the representation space encoded from the topology and geometry, thus resulting in the loss of critical structural information of molecules. To address this issue, we propose MoleculeSDE. MoleculeSDE leverages group symmetric (e.g., SE(3)-equivariant and reflection-antisymmetric) stochastic differential equation models to generate the 3D geometries from 2D topologies, and vice versa, directly in the input space. It not only obtains tighter MI bound but also enables prosperous downstream tasks than the previous work. By comparing with 17 pretraining baselines, we empirically verify that MoleculeSDE can learn an expressive representation with state-of-the-art performance on 26 out of 32 downstream tasks.

We present a method to build animatable dog avatars from monocular videos. This is challenging as animals display a range of (unpredictable) non-rigid movements and have a variety of appearance details (e.g., fur, spots, tails). We develop an approach that links the video frames via a 4D solution that jointly solves for animal's pose variation, and its appearance (in a canonical pose). To this end, we significantly improve the quality of template-based shape fitting by endowing the SMAL parametric model with Continuous Surface Embeddings, which brings image-to-mesh reprojection constaints that are denser, and thus stronger, than the previously used sparse semantic keypoint correspondences. To model appearance, we propose an implicit duplex-mesh texture that is defined in the canonical pose, but can be deformed using SMAL pose coefficients and later rendered to enforce a photometric compatibility with the input video frames. On the challenging CoP3D and APTv2 datasets, we demonstrate superior results (both in terms of pose estimates and predicted appearance) to existing template-free (RAC) and template-based approaches (BARC, BITE).

This paper proposes a new method for accurate and robust 6D pose estimation of novel objects, named GS2Pose. By introducing 3D Gaussian splatting, GS2Pose can utilize the reconstruction results without requiring a high-quality CAD model, which means it only requires segmented RGBD images as input. Specifically, GS2Pose employs a two-stage structure consisting of coarse estimation followed by refined estimation. In the coarse stage, a lightweight U-Net network with a polarization attention mechanism, called Pose-Net, is designed. By using the 3DGS model for supervised training, Pose-Net can generate NOCS images to compute a coarse pose. In the refinement stage, GS2Pose formulates a pose regression algorithm following the idea of reprojection or Bundle Adjustment (BA), referred to as GS-Refiner. By leveraging Lie algebra to extend 3DGS, GS-Refiner obtains a pose-differentiable rendering pipeline that refines the coarse pose by comparing the input images with the rendered images. GS-Refiner also selectively updates parameters in the 3DGS model to achieve environmental adaptation, thereby enhancing the algorithm's robustness and flexibility to illuminative variation, occlusion, and other challenging disruptive factors. GS2Pose was evaluated through experiments conducted on the LineMod dataset, where it was compared with similar algorithms, yielding highly competitive results. The code for GS2Pose will soon be released on GitHub.

The model-based estimation of 3D animal pose and shape from images enables computational modeling of animal behavior. Training models for this purpose requires large amounts of labeled image data with precise pose and shape annotations. However, capturing such data requires the use of multi-view or marker-based motion-capture systems, which are impractical to adapt to wild animals in situ and impossible to scale across a comprehensive set of animal species. Some have attempted to address the challenge of procuring training data by pseudo-labeling individual real-world images through manual 2D annotation, followed by 3D-parameter optimization to those labels. While this approach may produce silhouette-aligned samples, the obtained pose and shape parameters are often implausible due to the ill-posed nature of the monocular fitting problem. Sidestepping real-world ambiguity, others have designed complex synthetic-data-generation pipelines leveraging video-game engines and collections of artist-designed 3D assets. Such engines yield perfect ground-truth annotations but are often lacking in visual realism and require considerable manual effort to adapt to new species or environments. Motivated by these shortcomings, we propose an alternative approach to synthetic-data generation: rendering with a conditional image-generation model. We introduce a pipeline that samples a diverse set of poses and shapes for a variety of mammalian quadrupeds and generates realistic images with corresponding ground-truth pose and shape parameters. To demonstrate the scalability of our approach, we introduce GenZoo, a synthetic dataset containing one million images of distinct subjects. We train a 3D pose and shape regressor on GenZoo, which achieves state-of-the-art performance on a real-world animal pose and shape estimation benchmark, despite being trained solely on synthetic data. https://genzoo.is.tue.mpg.de

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.

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.

6D object pose estimation suffers from reduced accuracy when applied to metallic objects. We set out to improve the state-of-the-art by addressing challenges such as reflections and specular highlights in industrial applications. Our novel BOP-compatible dataset, featuring a diverse set of metallic objects (cans, household, and industrial items) under various lighting and background conditions, provides additional geometric and visual cues. We demonstrate that these cues can be effectively leveraged to enhance overall performance. To illustrate the usefulness of the additional features, we improve upon the GDRNPP algorithm by introducing an additional keypoint prediction and material estimator head in order to improve spatial scene understanding. Evaluations on the new dataset show improved accuracy for metallic objects, supporting the hypothesis that additional geometric and visual cues can improve learning.

Natural language plays a critical role in many computer vision applications, such as image captioning, visual question answering, and cross-modal retrieval, to provide fine-grained semantic information. Unfortunately, while human pose is key to human understanding, current 3D human pose datasets lack detailed language descriptions. To address this issue, we have introduced the PoseScript dataset. This dataset pairs more than six thousand 3D human poses from AMASS with rich human-annotated descriptions of the body parts and their spatial relationships. Additionally, to increase the size of the dataset to a scale that is compatible with data-hungry learning algorithms, we have proposed an elaborate captioning process that generates automatic synthetic descriptions in natural language from given 3D keypoints. This process extracts low-level pose information, known as "posecodes", using a set of simple but generic rules on the 3D keypoints. These posecodes are then combined into higher level textual descriptions using syntactic rules. With automatic annotations, the amount of available data significantly scales up (100k), making it possible to effectively pretrain deep models for finetuning on human captions. To showcase the potential of annotated poses, we present three multi-modal learning tasks that utilize the PoseScript dataset. Firstly, we develop a pipeline that maps 3D poses and textual descriptions into a joint embedding space, allowing for cross-modal retrieval of relevant poses from large-scale datasets. Secondly, we establish a baseline for a text-conditioned model generating 3D poses. Thirdly, we present a learned process for generating pose descriptions. These applications demonstrate the versatility and usefulness of annotated poses in various tasks and pave the way for future research in the field.

Molecules are frequently represented as graphs, but the underlying 3D molecular geometry (the locations of the atoms) ultimately determines most molecular properties. However, most molecules are not static and at room temperature adopt a wide variety of geometries or conformations. The resulting distribution on geometries p(x) is known as the Boltzmann distribution, and many molecular properties are expectations computed under this distribution. Generating accurate samples from the Boltzmann distribution is therefore essential for computing these expectations accurately. Traditional sampling-based methods are computationally expensive, and most recent machine learning-based methods have focused on identifying modes in this distribution rather than generating true samples. Generating such samples requires capturing conformational variability, and it has been widely recognized that the majority of conformational variability in molecules arises from rotatable bonds. In this work, we present VonMisesNet, a new graph neural network that captures conformational variability via a variational approximation of rotatable bond torsion angles as a mixture of von Mises distributions. We demonstrate that VonMisesNet can generate conformations for arbitrary molecules in a way that is both physically accurate with respect to the Boltzmann distribution and orders of magnitude faster than existing sampling methods.

Modeling the energy and forces of atomic systems is a fundamental problem in computational chemistry with the potential to help address many of the world's most pressing problems, including those related to energy scarcity and climate change. These calculations are traditionally performed using Density Functional Theory, which is computationally very expensive. Machine learning has the potential to dramatically improve the efficiency of these calculations from days or hours to seconds. We propose the Spherical Channel Network (SCN) to model atomic energies and forces. The SCN is a graph neural network where nodes represent atoms and edges their neighboring atoms. The atom embeddings are a set of spherical functions, called spherical channels, represented using spherical harmonics. We demonstrate, that by rotating the embeddings based on the 3D edge orientation, more information may be utilized while maintaining the rotational equivariance of the messages. While equivariance is a desirable property, we find that by relaxing this constraint in both message passing and aggregation, improved accuracy may be achieved. We demonstrate state-of-the-art results on the large-scale Open Catalyst dataset in both energy and force prediction for numerous tasks and metrics.

We propose FoundPose, a model-based method for 6D pose estimation of unseen objects from a single RGB image. The method can quickly onboard new objects using their 3D models without requiring any object- or task-specific training. In contrast, existing methods typically pre-train on large-scale, task-specific datasets in order to generalize to new objects and to bridge the image-to-model domain gap. We demonstrate that such generalization capabilities can be observed in a recent vision foundation model trained in a self-supervised manner. Specifically, our method estimates the object pose from image-to-model 2D-3D correspondences, which are established by matching patch descriptors from the recent DINOv2 model between the image and pre-rendered object templates. We find that reliable correspondences can be established by kNN matching of patch descriptors from an intermediate DINOv2 layer. Such descriptors carry stronger positional information than descriptors from the last layer, and we show their importance when semantic information is ambiguous due to object symmetries or a lack of texture. To avoid establishing correspondences against all object templates, we develop an efficient template retrieval approach that integrates the patch descriptors into the bag-of-words representation and can promptly propose a handful of similarly looking templates. Additionally, we apply featuremetric alignment to compensate for discrepancies in the 2D-3D correspondences caused by coarse patch sampling. The resulting method noticeably outperforms existing RGB methods for refinement-free pose estimation on the standard BOP benchmark with seven diverse datasets and can be seamlessly combined with an existing render-and-compare refinement method to achieve RGB-only state-of-the-art results. Project page: evinpinar.github.io/foundpose.

With the recent advancements in single-image-based human mesh recovery, there is a growing interest in enhancing its performance in certain extreme scenarios, such as occlusion, while maintaining overall model accuracy. Although obtaining accurately annotated 3D human poses under occlusion is challenging, there is still a wealth of rich and precise 2D pose annotations that can be leveraged. However, existing works mostly focus on directly leveraging 2D pose coordinates to estimate 3D pose and mesh. In this paper, we present PostoMETRO(Pose token enhanced MEsh TRansfOrmer), which integrates occlusion-resilient 2D pose representation into transformers in a token-wise manner. Utilizing a specialized pose tokenizer, we efficiently condense 2D pose data to a compact sequence of pose tokens and feed them to the transformer together with the image tokens. This process not only ensures a rich depiction of texture from the image but also fosters a robust integration of pose and image information. Subsequently, these combined tokens are queried by vertex and joint tokens to decode 3D coordinates of mesh vertices and human joints. Facilitated by the robust pose token representation and the effective combination, we are able to produce more precise 3D coordinates, even under extreme scenarios like occlusion. Experiments on both standard and occlusion-specific benchmarks demonstrate the effectiveness of PostoMETRO. Qualitative results further illustrate the clarity of how 2D pose can help 3D reconstruction. Code will be made available.

The goal of this paper is to advance the state-of-the-art of articulated pose estimation in scenes with multiple people. To that end we contribute on three fronts. We propose (1) improved body part detectors that generate effective bottom-up proposals for body parts; (2) novel image-conditioned pairwise terms that allow to assemble the proposals into a variable number of consistent body part configurations; and (3) an incremental optimization strategy that explores the search space more efficiently thus leading both to better performance and significant speed-up factors. Evaluation is done on two single-person and two multi-person pose estimation benchmarks. The proposed approach significantly outperforms best known multi-person pose estimation results while demonstrating competitive performance on the task of single person pose estimation. Models and code available at http://pose.mpi-inf.mpg.de

Model-based human pose estimation is currently approached through two different paradigms. Optimization-based methods fit a parametric body model to 2D observations in an iterative manner, leading to accurate image-model alignments, but are often slow and sensitive to the initialization. In contrast, regression-based methods, that use a deep network to directly estimate the model parameters from pixels, tend to provide reasonable, but not pixel accurate, results while requiring huge amounts of supervision. In this work, instead of investigating which approach is better, our key insight is that the two paradigms can form a strong collaboration. A reasonable, directly regressed estimate from the network can initialize the iterative optimization making the fitting faster and more accurate. Similarly, a pixel accurate fit from iterative optimization can act as strong supervision for the network. This is the core of our proposed approach SPIN (SMPL oPtimization IN the loop). The deep network initializes an iterative optimization routine that fits the body model to 2D joints within the training loop, and the fitted estimate is subsequently used to supervise the network. Our approach is self-improving by nature, since better network estimates can lead the optimization to better solutions, while more accurate optimization fits provide better supervision for the network. We demonstrate the effectiveness of our approach in different settings, where 3D ground truth is scarce, or not available, and we consistently outperform the state-of-the-art model-based pose estimation approaches by significant margins. The project website with videos, results, and code can be found at https://seas.upenn.edu/~nkolot/projects/spin.

We address the problem of fitting a parametric human body model (SMPL) to point cloud data. Optimization-based methods require careful initialization and are prone to becoming trapped in local optima. Learning-based methods address this but do not generalize well when the input pose is far from those seen during training. For rigid point clouds, remarkable generalization has been achieved by leveraging SE(3)-equivariant networks, but these methods do not work on articulated objects. In this work we extend this idea to human bodies and propose ArtEq, a novel part-based SE(3)-equivariant neural architecture for SMPL model estimation from point clouds. Specifically, we learn a part detection network by leveraging local SO(3) invariance, and regress shape and pose using articulated SE(3) shape-invariant and pose-equivariant networks, all trained end-to-end. Our novel pose regression module leverages the permutation-equivariant property of self-attention layers to preserve rotational equivariance. Experimental results show that ArtEq generalizes to poses not seen during training, outperforming state-of-the-art methods by ~44% in terms of body reconstruction accuracy, without requiring an optimization refinement step. Furthermore, ArtEq is three orders of magnitude faster during inference than prior work and has 97.3% fewer parameters. The code and model are available for research purposes at https://arteq.is.tue.mpg.de.

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.

Pose estimation has promised to impact healthcare by enabling more practical methods to quantify nuances of human movement and biomechanics. However, despite the inherent connection between pose estimation and biomechanics, these disciplines have largely remained disparate. For example, most current pose estimation benchmarks use metrics such as Mean Per Joint Position Error, Percentage of Correct Keypoints, or mean Average Precision to assess performance, without quantifying kinematic and physiological correctness - key aspects for biomechanics. To alleviate this challenge, we develop OpenCapBench to offer an easy-to-use unified benchmark to assess common tasks in human pose estimation, evaluated under physiological constraints. OpenCapBench computes consistent kinematic metrics through joints angles provided by an open-source musculoskeletal modeling software (OpenSim). Through OpenCapBench, we demonstrate that current pose estimation models use keypoints that are too sparse for accurate biomechanics analysis. To mitigate this challenge, we introduce SynthPose, a new approach that enables finetuning of pre-trained 2D human pose models to predict an arbitrarily denser set of keypoints for accurate kinematic analysis through the use of synthetic data. Incorporating such finetuning on synthetic data of prior models leads to twofold reduced joint angle errors. Moreover, OpenCapBench allows users to benchmark their own developed models on our clinically relevant cohort. Overall, OpenCapBench bridges the computer vision and biomechanics communities, aiming to drive simultaneous advances in both areas.

We present a method for computing free-energy differences using thermodynamic integration with a neural network potential that interpolates between two target Hamiltonians. The interpolation is defined at the sample distribution level, and the neural network potential is optimized to match the corresponding equilibrium potential at every intermediate time-step. Once the interpolating potentials and samples are well-aligned, the free-energy difference can be estimated using (neural) thermodynamic integration. To target molecular systems, we simultaneously couple Lennard-Jones and electrostatic interactions and model the rigid-body rotation of molecules. We report accurate results for several benchmark systems: a Lennard-Jones particle in a Lennard-Jones fluid, as well as the insertion of both water and methane solutes in a water solvent at atomistic resolution using a simple three-body neural-network potential.

Computational catalysis is playing an increasingly significant role in the design of catalysts across a wide range of applications. A common task for many computational methods is the need to accurately compute the minimum binding energy - the adsorption energy - for an adsorbate and a catalyst surface of interest. Traditionally, the identification of low energy adsorbate-surface configurations relies on heuristic methods and researcher intuition. As the desire to perform high-throughput screening increases, it becomes challenging to use heuristics and intuition alone. In this paper, we demonstrate machine learning potentials can be leveraged to identify low energy adsorbate-surface configurations more accurately and efficiently. Our algorithm provides a spectrum of trade-offs between accuracy and efficiency, with one balanced option finding the lowest energy configuration, within a 0.1 eV threshold, 86.33% of the time, while achieving a 1331x speedup in computation. To standardize benchmarking, we introduce the Open Catalyst Dense dataset containing nearly 1,000 diverse surfaces and 85,658 unique configurations.

In this paper we focus on inserting a given human (specifically, a single image of a person) into a novel scene. Our method, which builds on top of Stable Diffusion, yields natural looking images while being highly controllable with text and pose. To accomplish this we need to train on pairs of images, the first a reference image with the person, the second a "target image" showing the same person (with a different pose and possibly in a different background). Additionally we require a text caption describing the new pose relative to that in the reference image. In this paper we present a novel dataset following this criteria, which we create using pairs of frames from human-centric and action-rich videos and employing a multimodal LLM to automatically summarize the difference in human pose for the text captions. We demonstrate that identity preservation is a more challenging task in scenes "in-the-wild", and especially scenes where there is an interaction between persons and objects. Combining the weak supervision from noisy captions, with robust 2D pose improves the quality of person-object interactions.

Given sparse views of an object, estimating their camera poses is a long-standing and intractable problem. We harness the pre-trained diffusion model of novel views conditioned on viewpoints (Zero-1-to-3). We present ID-Pose which inverses the denoising diffusion process to estimate the relative pose given two input images. ID-Pose adds a noise on one image, and predicts the noise conditioned on the other image and a decision variable for the pose. The prediction error is used as the objective to find the optimal pose with the gradient descent method. ID-Pose can handle more than two images and estimate each of the poses with multiple image pairs from triangular relationships. ID-Pose requires no training and generalizes to real-world images. We conduct experiments using high-quality real-scanned 3D objects, where ID-Pose significantly outperforms state-of-the-art methods.

We propose 3D Congealing, a novel problem of 3D-aware alignment for 2D images capturing semantically similar objects. Given a collection of unlabeled Internet images, our goal is to associate the shared semantic parts from the inputs and aggregate the knowledge from 2D images to a shared 3D canonical space. We introduce a general framework that tackles the task without assuming shape templates, poses, or any camera parameters. At its core is a canonical 3D representation that encapsulates geometric and semantic information. The framework optimizes for the canonical representation together with the pose for each input image, and a per-image coordinate map that warps 2D pixel coordinates to the 3D canonical frame to account for the shape matching. The optimization procedure fuses prior knowledge from a pre-trained image generative model and semantic information from input images. The former provides strong knowledge guidance for this under-constraint task, while the latter provides the necessary information to mitigate the training data bias from the pre-trained model. Our framework can be used for various tasks such as correspondence matching, pose estimation, and image editing, achieving strong results on real-world image datasets under challenging illumination conditions and on in-the-wild online image collections.

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.

Erroneous feature matches have severe impact on subsequent camera pose estimation and often require additional, time-costly measures, like RANSAC, for outlier rejection. Our method tackles this challenge by addressing feature matching and pose optimization jointly. To this end, we propose a graph attention network to predict image correspondences along with confidence weights. The resulting matches serve as weighted constraints in a differentiable pose estimation. Training feature matching with gradients from pose optimization naturally learns to down-weight outliers and boosts pose estimation on image pairs compared to SuperGlue by 6.7% on ScanNet. At the same time, it reduces the pose estimation time by over 50% and renders RANSAC iterations unnecessary. Moreover, we integrate information from multiple views by spanning the graph across multiple frames to predict the matches all at once. Multi-view matching combined with end-to-end training improves the pose estimation metrics on Matterport3D by 18.5% compared to SuperGlue.

Methods of computational quantum chemistry provide accurate approximations of molecular properties crucial for computer-aided drug discovery and other areas of chemical science. However, high computational complexity limits the scalability of their applications. Neural network potentials (NNPs) are a promising alternative to quantum chemistry methods, but they require large and diverse datasets for training. This work presents a new dataset and benchmark called nabla^2DFT that is based on the nablaDFT. It contains twice as much molecular structures, three times more conformations, new data types and tasks, and state-of-the-art models. The dataset includes energies, forces, 17 molecular properties, Hamiltonian and overlap matrices, and a wavefunction object. All calculations were performed at the DFT level (omegaB97X-D/def2-SVP) for each conformation. Moreover, nabla^2DFT is the first dataset that contains relaxation trajectories for a substantial number of drug-like molecules. We also introduce a novel benchmark for evaluating NNPs in molecular property prediction, Hamiltonian prediction, and conformational optimization tasks. Finally, we propose an extendable framework for training NNPs and implement 10 models within it.

Recovering camera poses from a set of images is a foundational task in 3D computer vision, which powers key applications such as 3D scene/object reconstructions. Classic methods often depend on feature correspondence, such as keypoints, which require the input images to have large overlap and small viewpoint changes. Such requirements present considerable challenges in scenarios with sparse views. Recent data-driven approaches aim to directly output camera poses, either through regressing the 6DoF camera poses or formulating rotation as a probability distribution. However, each approach has its limitations. On one hand, directly regressing the camera poses can be ill-posed, since it assumes a single mode, which is not true under symmetry and leads to sub-optimal solutions. On the other hand, probabilistic approaches are capable of modeling the symmetry ambiguity, yet they sample the entire space of rotation uniformly by brute-force. This leads to an inevitable trade-off between high sample density, which improves model precision, and sample efficiency that determines the runtime. In this paper, we propose ADen to unify the two frameworks by employing a generator and a discriminator: the generator is trained to output multiple hypotheses of 6DoF camera pose to represent a distribution and handle multi-mode ambiguity, and the discriminator is trained to identify the hypothesis that best explains the data. This allows ADen to combine the best of both worlds, achieving substantially higher precision as well as lower runtime than previous methods in empirical evaluations.

Massive molecular simulations of drug-target proteins have been used as a tool to understand disease mechanism and develop therapeutics. This work focuses on learning a generative neural network on a structural ensemble of a drug-target protein, e.g. SARS-CoV-2 Spike protein, obtained from computationally expensive molecular simulations. Model tasks involve characterizing the distinct structural fluctuations of the protein bound to various drug molecules, as well as efficient generation of protein conformations that can serve as an complement of a molecular simulation engine. Specifically, we present a geometric autoencoder framework to learn separate latent space encodings of the intrinsic and extrinsic geometries of the protein structure. For this purpose, the proposed Protein Geometric AutoEncoder (ProGAE) model is trained on the protein contact map and the orientation of the backbone bonds of the protein. Using ProGAE latent embeddings, we reconstruct and generate the conformational ensemble of a protein at or near the experimental resolution, while gaining better interpretability and controllability in term of protein structure generation from the learned latent space. Additionally, ProGAE models are transferable to a different state of the same protein or to a new protein of different size, where only the dense layer decoding from the latent representation needs to be retrained. Results show that our geometric learning-based method enjoys both accuracy and efficiency for generating complex structural variations, charting the path toward scalable and improved approaches for analyzing and enhancing high-cost simulations of drug-target proteins.

Predicting drug efficacy and safety in vivo requires information on biological responses (e.g., cell morphology and gene expression) to small molecule perturbations. However, current molecular representation learning methods do not provide a comprehensive view of cell states under these perturbations and struggle to remove noise, hindering model generalization. We introduce the Information Alignment (InfoAlign) approach to learn molecular representations through the information bottleneck method in cells. We integrate molecules and cellular response data as nodes into a context graph, connecting them with weighted edges based on chemical, biological, and computational criteria. For each molecule in a training batch, InfoAlign optimizes the encoder's latent representation with a minimality objective to discard redundant structural information. A sufficiency objective decodes the representation to align with different feature spaces from the molecule's neighborhood in the context graph. We demonstrate that the proposed sufficiency objective for alignment is tighter than existing encoder-based contrastive methods. Empirically, we validate representations from InfoAlign in two downstream tasks: molecular property prediction against up to 19 baseline methods across four datasets, plus zero-shot molecule-morphology matching.

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.

Capturing and maintaining geometric interactions among different body parts is crucial for successful motion retargeting in skinned characters. Existing approaches often overlook body geometries or add a geometry correction stage after skeletal motion retargeting. This results in conflicts between skeleton interaction and geometry correction, leading to issues such as jittery, interpenetration, and contact mismatches. To address these challenges, we introduce a new retargeting framework, MeshRet, which directly models the dense geometric interactions in motion retargeting. Initially, we establish dense mesh correspondences between characters using semantically consistent sensors (SCS), effective across diverse mesh topologies. Subsequently, we develop a novel spatio-temporal representation called the dense mesh interaction (DMI) field. This field, a collection of interacting SCS feature vectors, skillfully captures both contact and non-contact interactions between body geometries. By aligning the DMI field during retargeting, MeshRet not only preserves motion semantics but also prevents self-interpenetration and ensures contact preservation. Extensive experiments on the public Mixamo dataset and our newly-collected ScanRet dataset demonstrate that MeshRet achieves state-of-the-art performance. Code available at https://github.com/abcyzj/MeshRet.

Conventional 2D pose estimation models are constrained by their design to specific object categories. This limits their applicability to predefined objects. To overcome these limitations, category-agnostic pose estimation (CAPE) emerged as a solution. CAPE aims to facilitate keypoint localization for diverse object categories using a unified model, which can generalize from minimal annotated support images. Recent CAPE works have produced object poses based on arbitrary keypoint definitions annotated on a user-provided support image. Our work departs from conventional CAPE methods, which require a support image, by adopting a text-based approach instead of the support image. Specifically, we use a pose-graph, where nodes represent keypoints that are described with text. This representation takes advantage of the abstraction of text descriptions and the structure imposed by the graph. Our approach effectively breaks symmetry, preserves structure, and improves occlusion handling. We validate our novel approach using the MP-100 benchmark, a comprehensive dataset spanning over 100 categories and 18,000 images. Under a 1-shot setting, our solution achieves a notable performance boost of 1.07\%, establishing a new state-of-the-art for CAPE. Additionally, we enrich the dataset by providing text description annotations, further enhancing its utility for future research.

In this paper we tackle the problem of generating conformers of a molecule in 3D space given its molecular graph. We parameterize these conformers as continuous functions that map elements from the molecular graph to points in 3D space. We then formulate the problem of learning to generate conformers as learning a distribution over these functions using a diffusion generative model, called Molecular Conformer Fields (MCF). Our approach is simple and scalable, and achieves state-of-the-art performance on challenging molecular conformer generation benchmarks while making no assumptions about the explicit structure of molecules (e.g. modeling torsional angles). MCF represents an advance in extending diffusion models to handle complex scientific problems in a conceptually simple, scalable and effective manner.

Animal Pose Estimation and Tracking (APT) is a critical task in detecting and monitoring the keypoints of animals across a series of video frames, which is essential for understanding animal behavior. Past works relating to animals have primarily focused on either animal tracking or single-frame animal pose estimation only, neglecting the integration of both aspects. The absence of comprehensive APT datasets inhibits the progression and evaluation of animal pose estimation and tracking methods based on videos, thereby constraining their real-world applications. To fill this gap, we introduce APTv2, the pioneering large-scale benchmark for animal pose estimation and tracking. APTv2 comprises 2,749 video clips filtered and collected from 30 distinct animal species. Each video clip includes 15 frames, culminating in a total of 41,235 frames. Following meticulous manual annotation and stringent verification, we provide high-quality keypoint and tracking annotations for a total of 84,611 animal instances, split into easy and hard subsets based on the number of instances that exists in the frame. With APTv2 as the foundation, we establish a simple baseline method named \posetrackmethodname and provide benchmarks for representative models across three tracks: (1) single-frame animal pose estimation track to evaluate both intra- and inter-domain transfer learning performance, (2) low-data transfer and generalization track to evaluate the inter-species domain generalization performance, and (3) animal pose tracking track. Our experimental results deliver key empirical insights, demonstrating that APTv2 serves as a valuable benchmark for animal pose estimation and tracking. It also presents new challenges and opportunities for future research. The code and dataset are released at https://github.com/ViTAE-Transformer/APTv2{https://github.com/ViTAE-Transformer/APTv2}.

Accurately estimating the 3D pose and shape is an essential step towards understanding animal behavior, and can potentially benefit many downstream applications, such as wildlife conservation. However, research in this area is held back by the lack of a comprehensive and diverse dataset with high-quality 3D pose and shape annotations. In this paper, we propose Animal3D, the first comprehensive dataset for mammal animal 3D pose and shape estimation. Animal3D consists of 3379 images collected from 40 mammal species, high-quality annotations of 26 keypoints, and importantly the pose and shape parameters of the SMAL model. All annotations were labeled and checked manually in a multi-stage process to ensure highest quality results. Based on the Animal3D dataset, we benchmark representative shape and pose estimation models at: (1) supervised learning from only the Animal3D data, (2) synthetic to real transfer from synthetically generated images, and (3) fine-tuning human pose and shape estimation models. Our experimental results demonstrate that predicting the 3D shape and pose of animals across species remains a very challenging task, despite significant advances in human pose estimation. Our results further demonstrate that synthetic pre-training is a viable strategy to boost the model performance. Overall, Animal3D opens new directions for facilitating future research in animal 3D pose and shape estimation, and is publicly available.

Category-Agnostic Pose Estimation (CAPE) localizes keypoints across diverse object categories with a single model, using one or a few annotated support images. Recent works have shown that using a pose graph (i.e., treating keypoints as nodes in a graph rather than isolated points) helps handle occlusions and break symmetry. However, these methods assume a static pose graph with equal-weight edges, leading to suboptimal results. We introduce EdgeCape, a novel framework that overcomes these limitations by predicting the graph's edge weights which optimizes localization. To further leverage structural priors, we propose integrating Markovian Structural Bias, which modulates the self-attention interaction between nodes based on the number of hops between them. We show that this improves the model's ability to capture global spatial dependencies. Evaluated on the MP-100 benchmark, which includes 100 categories and over 20K images, EdgeCape achieves state-of-the-art results in the 1-shot setting and leads among similar-sized methods in the 5-shot setting, significantly improving keypoint localization accuracy. Our code is publicly available.

We present a real-time approach for multi-person 3D motion capture at over 30 fps using a single RGB camera. It operates successfully in generic scenes which may contain occlusions by objects and by other people. Our method operates in subsequent stages. The first stage is a convolutional neural network (CNN) that estimates 2D and 3D pose features along with identity assignments for all visible joints of all individuals.We contribute a new architecture for this CNN, called SelecSLS Net, that uses novel selective long and short range skip connections to improve the information flow allowing for a drastically faster network without compromising accuracy. In the second stage, a fully connected neural network turns the possibly partial (on account of occlusion) 2Dpose and 3Dpose features for each subject into a complete 3Dpose estimate per individual. The third stage applies space-time skeletal model fitting to the predicted 2D and 3D pose per subject to further reconcile the 2D and 3D pose, and enforce temporal coherence. Our method returns the full skeletal pose in joint angles for each subject. This is a further key distinction from previous work that do not produce joint angle results of a coherent skeleton in real time for multi-person scenes. The proposed system runs on consumer hardware at a previously unseen speed of more than 30 fps given 512x320 images as input while achieving state-of-the-art accuracy, which we will demonstrate on a range of challenging real-world scenes.

Estimating the 6D pose of objects unseen during training is highly desirable yet challenging. Zero-shot object 6D pose estimation methods address this challenge by leveraging additional task-specific supervision provided by large-scale, photo-realistic synthetic datasets. However, their performance heavily depends on the quality and diversity of rendered data and they require extensive training. In this work, we show how to tackle the same task but without training on specific data. We propose FreeZe, a novel solution that harnesses the capabilities of pre-trained geometric and vision foundation models. FreeZe leverages 3D geometric descriptors learned from unrelated 3D point clouds and 2D visual features learned from web-scale 2D images to generate discriminative 3D point-level descriptors. We then estimate the 6D pose of unseen objects by 3D registration based on RANSAC. We also introduce a novel algorithm to solve ambiguous cases due to geometrically symmetric objects that is based on visual features. We comprehensively evaluate FreeZe across the seven core datasets of the BOP Benchmark, which include over a hundred 3D objects and 20,000 images captured in various scenarios. FreeZe consistently outperforms all state-of-the-art approaches, including competitors extensively trained on synthetic 6D pose estimation data. Code will be publicly available at https://andreacaraffa.github.io/freeze.

Molecular "fingerprints" encoding structural information are the workhorse of cheminformatics and machine learning in drug discovery applications. However, fingerprint representations necessarily emphasize particular aspects of the molecular structure while ignoring others, rather than allowing the model to make data-driven decisions. We describe molecular "graph convolutions", a machine learning architecture for learning from undirected graphs, specifically small molecules. Graph convolutions use a simple encoding of the molecular graph---atoms, bonds, distances, etc.---which allows the model to take greater advantage of information in the graph structure. Although graph convolutions do not outperform all fingerprint-based methods, they (along with other graph-based methods) represent a new paradigm in ligand-based virtual screening with exciting opportunities for future improvement.

While pre-trained large-scale vision models have shown significant promise for semantic correspondence, their features often struggle to grasp the geometry and orientation of instances. This paper identifies the importance of being geometry-aware for semantic correspondence and reveals a limitation of the features of current foundation models under simple post-processing. We show that incorporating this information can markedly enhance semantic correspondence performance with simple but effective solutions in both zero-shot and supervised settings. We also construct a new challenging benchmark for semantic correspondence built from an existing animal pose estimation dataset, for both pre-training validating models. Our method achieves a [email protected] score of 65.4 (zero-shot) and 85.6 (supervised) on the challenging SPair-71k dataset, outperforming the state of the art by 5.5p and 11.0p absolute gains, respectively. Our code and datasets are publicly available at: https://telling-left-from-right.github.io/.

Camera pose estimation is a key step in standard 3D reconstruction pipelines that operate on a dense set of images of a single object or scene. However, methods for pose estimation often fail when only a few images are available because they rely on the ability to robustly identify and match visual features between image pairs. While these methods can work robustly with dense camera views, capturing a large set of images can be time-consuming or impractical. We propose SparsePose for recovering accurate camera poses given a sparse set of wide-baseline images (fewer than 10). The method learns to regress initial camera poses and then iteratively refine them after training on a large-scale dataset of objects (Co3D: Common Objects in 3D). SparsePose significantly outperforms conventional and learning-based baselines in recovering accurate camera rotations and translations. We also demonstrate our pipeline for high-fidelity 3D reconstruction using only 5-9 images of an object.

Molecular conformation optimization is crucial to computer-aided drug discovery and materials design. Traditional energy minimization techniques rely on iterative optimization methods that use molecular forces calculated by a physical simulator (oracle) as anti-gradients. However, this is a computationally expensive approach that requires many interactions with a physical simulator. One way to accelerate this procedure is to replace the physical simulator with a neural network. Despite recent progress in neural networks for molecular conformation energy prediction, such models are prone to distribution shift, leading to inaccurate energy minimization. We find that the quality of energy minimization with neural networks can be improved by providing optimization trajectories as additional training data. Still, it takes around 5 times 10^5 additional conformations to match the physical simulator's optimization quality. In this work, we present the Gradual Optimization Learning Framework (GOLF) for energy minimization with neural networks that significantly reduces the required additional data. The framework consists of an efficient data-collecting scheme and an external optimizer. The external optimizer utilizes gradients from the energy prediction model to generate optimization trajectories, and the data-collecting scheme selects additional training data to be processed by the physical simulator. Our results demonstrate that the neural network trained with GOLF performs on par with the oracle on a benchmark of diverse drug-like molecules using 50x less additional data.

Recent advances in fast sampling methods for diffusion models have demonstrated significant potential to accelerate generation on image modalities. We apply these methods to 3-dimensional molecular conformations by building on the recently introduced GeoLDM equivariant latent diffusion model (Xu et al., 2023). We evaluate trade-offs between speed gains and quality loss, as measured by molecular conformation structural stability. We introduce Equivariant Latent Progressive Distillation, a fast sampling algorithm that preserves geometric equivariance and accelerates generation from latent diffusion models. Our experiments demonstrate up to 7.5x gains in sampling speed with limited degradation in molecular stability. These results suggest this accelerated sampling method has strong potential for high-throughput in silico molecular conformations screening in computational biochemistry, drug discovery, and life sciences applications.

Inferring the 3D structure underlying a set of multi-view images typically requires solving two co-dependent tasks -- accurate 3D reconstruction requires precise camera poses, and predicting camera poses relies on (implicitly or explicitly) modeling the underlying 3D. The classical framework of analysis by synthesis casts this inference as a joint optimization seeking to explain the observed pixels, and recent instantiations learn expressive 3D representations (e.g., Neural Fields) with gradient-descent-based pose refinement of initial pose estimates. However, given a sparse set of observed views, the observations may not provide sufficient direct evidence to obtain complete and accurate 3D. Moreover, large errors in pose estimation may not be easily corrected and can further degrade the inferred 3D. To allow robust 3D reconstruction and pose estimation in this challenging setup, we propose SparseAGS, a method that adapts this analysis-by-synthesis approach by: a) including novel-view-synthesis-based generative priors in conjunction with photometric objectives to improve the quality of the inferred 3D, and b) explicitly reasoning about outliers and using a discrete search with a continuous optimization-based strategy to correct them. We validate our framework across real-world and synthetic datasets in combination with several off-the-shelf pose estimation systems as initialization. We find that it significantly improves the base systems' pose accuracy while yielding high-quality 3D reconstructions that outperform the results from current multi-view reconstruction baselines.

Crystal structures are characterized by atomic bases within a primitive unit cell that repeats along a regular lattice throughout 3D space. The periodic and infinite nature of crystals poses unique challenges for geometric graph representation learning. Specifically, constructing graphs that effectively capture the complete geometric information of crystals and handle chiral crystals remains an unsolved and challenging problem. In this paper, we introduce a novel approach that utilizes the periodic patterns of unit cells to establish the lattice-based representation for each atom, enabling efficient and expressive graph representations of crystals. Furthermore, we propose ComFormer, a SE(3) transformer designed specifically for crystalline materials. ComFormer includes two variants; namely, iComFormer that employs invariant geometric descriptors of Euclidean distances and angles, and eComFormer that utilizes equivariant vector representations. Experimental results demonstrate the state-of-the-art predictive accuracy of ComFormer variants on various tasks across three widely-used crystal benchmarks. Our code is publicly available as part of the AIRS library (https://github.com/divelab/AIRS).

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

The regulation of various cellular processes heavily relies on the protein complexes within a living cell, necessitating a comprehensive understanding of their three-dimensional structures to elucidate the underlying mechanisms. While neural docking techniques have exhibited promising outcomes in binary protein docking, the application of advanced neural architectures to multimeric protein docking remains uncertain. This study introduces SyNDock, an automated framework that swiftly assembles precise multimeric complexes within seconds, showcasing performance that can potentially surpass or be on par with recent advanced approaches. SyNDock possesses several appealing advantages not present in previous approaches. Firstly, SyNDock formulates multimeric protein docking as a problem of learning global transformations to holistically depict the placement of chain units of a complex, enabling a learning-centric solution. Secondly, SyNDock proposes a trainable two-step SE(3) algorithm, involving initial pairwise transformation and confidence estimation, followed by global transformation synchronization. This enables effective learning for assembling the complex in a globally consistent manner. Lastly, extensive experiments conducted on our proposed benchmark dataset demonstrate that SyNDock outperforms existing docking software in crucial performance metrics, including accuracy and runtime. For instance, it achieves a 4.5% improvement in performance and a remarkable millionfold acceleration in speed.

Human perception of surroundings is often guided by the various poses present within the environment. Many computer vision tasks, such as human action recognition and robot imitation learning, rely on pose-based entities like human skeletons or robotic arms. However, conventional Vision Transformer (ViT) models uniformly process all patches, neglecting valuable pose priors in input videos. We argue that incorporating poses into RGB data is advantageous for learning fine-grained and viewpoint-agnostic representations. Consequently, we introduce two strategies for learning pose-aware representations in ViTs. The first method, called Pose-aware Attention Block (PAAB), is a plug-and-play ViT block that performs localized attention on pose regions within videos. The second method, dubbed Pose-Aware Auxiliary Task (PAAT), presents an auxiliary pose prediction task optimized jointly with the primary ViT task. Although their functionalities differ, both methods succeed in learning pose-aware representations, enhancing performance in multiple diverse downstream tasks. Our experiments, conducted across seven datasets, reveal the efficacy of both pose-aware methods on three video analysis tasks, with PAAT holding a slight edge over PAAB. Both PAAT and PAAB surpass their respective backbone Transformers by up to 9.8% in real-world action recognition and 21.8% in multi-view robotic video alignment. Code is available at https://github.com/dominickrei/PoseAwareVT.

Animal pose estimation is critical in applications ranging from life science research, agriculture, to veterinary medicine. Compared to human pose estimation, the performance of animal pose estimation is limited by the size of available datasets and the generalization of a model across datasets. Typically different keypoints are labeled regardless of whether the species are the same or not, leaving animal pose datasets to have disjoint or partially overlapping keypoints. As a consequence, a model cannot be used as a plug-and-play solution across datasets. This reality motivates us to develop panoptic animal pose estimation models that are able to predict keypoints defined in all datasets. In this work we propose a simple yet effective way to merge differentially labeled datasets to obtain the largest quadruped and lab mouse pose dataset. Using a gradient masking technique, so called SuperAnimal-models are able to predict keypoints that are distributed across datasets and exhibit strong zero-shot performance. The models can be further improved by (pseudo) labeled fine-tuning. These models outperform ImageNet-initialized models.

The development of efficient machine learning models for molecular systems representation is becoming crucial in scientific research. We introduce TensorNet, an innovative O(3)-equivariant message-passing neural network architecture that leverages Cartesian tensor representations. By using Cartesian tensor atomic embeddings, feature mixing is simplified through matrix product operations. Furthermore, the cost-effective decomposition of these tensors into rotation group irreducible representations allows for the separate processing of scalars, vectors, and tensors when necessary. Compared to higher-rank spherical tensor models, TensorNet demonstrates state-of-the-art performance with significantly fewer parameters. For small molecule potential energies, this can be achieved even with a single interaction layer. As a result of all these properties, the model's computational cost is substantially decreased. Moreover, the accurate prediction of vector and tensor molecular quantities on top of potential energies and forces is possible. In summary, TensorNet's framework opens up a new space for the design of state-of-the-art equivariant models.

We propose real-time, six degrees of freedom (6DoF), 3D face pose estimation without face detection or landmark localization. We observe that estimating the 6DoF rigid transformation of a face is a simpler problem than facial landmark detection, often used for 3D face alignment. In addition, 6DoF offers more information than face bounding box labels. We leverage these observations to make multiple contributions: (a) We describe an easily trained, efficient, Faster R-CNN--based model which regresses 6DoF pose for all faces in the photo, without preliminary face detection. (b) We explain how pose is converted and kept consistent between the input photo and arbitrary crops created while training and evaluating our model. (c) Finally, we show how face poses can replace detection bounding box training labels. Tests on AFLW2000-3D and BIWI show that our method runs at real-time and outperforms state of the art (SotA) face pose estimators. Remarkably, our method also surpasses SotA models of comparable complexity on the WIDER FACE detection benchmark, despite not been optimized on bounding box labels.

Machine learning techniques are essential tools to compute efficient, yet accurate, force fields for atomistic simulations. This approach has recently been extended to incorporate quantum computational methods, making use of variational quantum learning models to predict potential energy surfaces and atomic forces from ab initio training data. However, the trainability and scalability of such models are still limited, due to both theoretical and practical barriers. Inspired by recent developments in geometric classical and quantum machine learning, here we design quantum neural networks that explicitly incorporate, as a data-inspired prior, an extensive set of physically relevant symmetries. We find that our invariant quantum learning models outperform their more generic counterparts on individual molecules of growing complexity. Furthermore, we study a water dimer as a minimal example of a system with multiple components, showcasing the versatility of our proposed approach and opening the way towards larger simulations. Our results suggest that molecular force fields generation can significantly profit from leveraging the framework of geometric quantum machine learning, and that chemical systems represent, in fact, an interesting and rich playground for the development and application of advanced quantum machine learning tools.

We present PyMAF-X, a regression-based approach to recovering parametric full-body models from monocular images. This task is very challenging since minor parametric deviation may lead to noticeable misalignment between the estimated mesh and the input image. Moreover, when integrating part-specific estimations into the full-body model, existing solutions tend to either degrade the alignment or produce unnatural wrist poses. To address these issues, we propose a Pyramidal Mesh Alignment Feedback (PyMAF) loop in our regression network for well-aligned human mesh recovery and extend it as PyMAF-X for the recovery of expressive full-body models. The core idea of PyMAF is to leverage a feature pyramid and rectify the predicted parameters explicitly based on the mesh-image alignment status. Specifically, given the currently predicted parameters, mesh-aligned evidence will be extracted from finer-resolution features accordingly and fed back for parameter rectification. To enhance the alignment perception, an auxiliary dense supervision is employed to provide mesh-image correspondence guidance while spatial alignment attention is introduced to enable the awareness of the global contexts for our network. When extending PyMAF for full-body mesh recovery, an adaptive integration strategy is proposed in PyMAF-X to produce natural wrist poses while maintaining the well-aligned performance of the part-specific estimations. The efficacy of our approach is validated on several benchmark datasets for body, hand, face, and full-body mesh recovery, where PyMAF and PyMAF-X effectively improve the mesh-image alignment and achieve new state-of-the-art results. The project page with code and video results can be found at https://www.liuyebin.com/pymaf-x.

We introduce Free3D, a simple approach designed for open-set novel view synthesis (NVS) from a single image. Similar to Zero-1-to-3, we start from a pre-trained 2D image generator for generalization, and fine-tune it for NVS. Compared to recent and concurrent works, we obtain significant improvements without resorting to an explicit 3D representation, which is slow and memory-consuming or training an additional 3D network. We do so by encoding better the target camera pose via a new per-pixel ray conditioning normalization (RCN) layer. The latter injects pose information in the underlying 2D image generator by telling each pixel its specific viewing direction. We also improve multi-view consistency via a light-weight multi-view attention layer and multi-view noise sharing. We train Free3D on the Objaverse dataset and demonstrate excellent generalization to various new categories in several new datasets, including OminiObject3D and GSO. We hope our simple and effective approach will serve as a solid baseline and help future research in NVS with more accuracy pose. The project page is available at https://chuanxiaz.com/free3d/.

Camera relocalization methods range from dense image alignment to direct camera pose regression from a query image. Among these, sparse feature matching stands out as an efficient, versatile, and generally lightweight approach with numerous applications. However, feature-based methods often struggle with significant viewpoint and appearance changes, leading to matching failures and inaccurate pose estimates. To overcome this limitation, we propose a novel approach that leverages a globally sparse yet locally dense 3D representation of 2D features. By tracking and triangulating landmarks over a sequence of frames, we construct a sparse voxel map optimized to render image patch descriptors observed during tracking. Given an initial pose estimate, we first synthesize descriptors from the voxels using volumetric rendering and then perform feature matching to estimate the camera pose. This methodology enables the generation of descriptors for unseen views, enhancing robustness to view changes. We extensively evaluate our method on the 7-Scenes and Cambridge Landmarks datasets. Our results show that our method significantly outperforms existing state-of-the-art feature representation techniques in indoor environments, achieving up to a 39% improvement in median translation error. Additionally, our approach yields comparable results to other methods for outdoor scenarios while maintaining lower memory and computational costs.

Catalyst discovery and optimization is key to solving many societal and energy challenges including solar fuels synthesis, long-term energy storage, and renewable fertilizer production. Despite considerable effort by the catalysis community to apply machine learning models to the computational catalyst discovery process, it remains an open challenge to build models that can generalize across both elemental compositions of surfaces and adsorbate identity/configurations, perhaps because datasets have been smaller in catalysis than related fields. To address this we developed the OC20 dataset, consisting of 1,281,040 Density Functional Theory (DFT) relaxations (~264,890,000 single point evaluations) across a wide swath of materials, surfaces, and adsorbates (nitrogen, carbon, and oxygen chemistries). We supplemented this dataset with randomly perturbed structures, short timescale molecular dynamics, and electronic structure analyses. The dataset comprises three central tasks indicative of day-to-day catalyst modeling and comes with pre-defined train/validation/test splits to facilitate direct comparisons with future model development efforts. We applied three state-of-the-art graph neural network models (CGCNN, SchNet, Dimenet++) to each of these tasks as baseline demonstrations for the community to build on. In almost every task, no upper limit on model size was identified, suggesting that even larger models are likely to improve on initial results. The dataset and baseline models are both provided as open resources, as well as a public leader board to encourage community contributions to solve these important tasks.

In this paper, we research the new topic of object effects recommendation in micro-video platforms, which is a challenging but important task for many practical applications such as advertisement insertion. To avoid the problem of introducing background bias caused by directly learning video content from image frames, we propose to utilize the meaningful body language hidden in 3D human pose for recommendation. To this end, in this work, a novel human pose driven object effects recommendation network termed PoseRec is introduced. PoseRec leverages the advantages of 3D human pose detection and learns information from multi-frame 3D human pose for video-item registration, resulting in high quality object effects recommendation performance. Moreover, to solve the inherent ambiguity and sparsity issues that exist in object effects recommendation, we further propose a novel item-aware implicit prototype learning module and a novel pose-aware transductive hard-negative mining module to better learn pose-item relationships. What's more, to benchmark methods for the new research topic, we build a new dataset for object effects recommendation named Pose-OBE. Extensive experiments on Pose-OBE demonstrate that our method can achieve superior performance than strong baselines.

Most learning-based approaches to category-level 6D pose estimation are design around normalized object coordinate space (NOCS). While being successful, NOCS-based methods become inaccurate and less robust when handling objects of a category containing significant intra-category shape variations. This is because the object coordinates induced by global and rigid alignment of objects are semantically incoherent, making the coordinate regression hard to learn and generalize. We propose Semantically-aware Object Coordinate Space (SOCS) built by warping-and-aligning the objects guided by a sparse set of keypoints with semantically meaningful correspondence. SOCS is semantically coherent: Any point on the surface of a object can be mapped to a semantically meaningful location in SOCS, allowing for accurate pose and size estimation under large shape variations. To learn effective coordinate regression to SOCS, we propose a novel multi-scale coordinate-based attention network. Evaluations demonstrate that our method is easy to train, well-generalizing for large intra-category shape variations and robust to inter-object occlusions.

Drug-target interaction (DTI) prediction is crucial for identifying new therapeutics and detecting mechanisms of action. While structure-based methods accurately model physical interactions between a drug and its protein target, cell-based assays such as Cell Painting can better capture complex DTI interactions. This paper introduces MOTIVE, a Morphological cOmpound Target Interaction Graph dataset that comprises Cell Painting features for 11,000 genes and 3,600 compounds along with their relationships extracted from seven publicly available databases. We provide random, cold-source (new drugs), and cold-target (new genes) data splits to enable rigorous evaluation under realistic use cases. Our benchmark results show that graph neural networks that use Cell Painting features consistently outperform those that learn from graph structure alone, feature-based models, and topological heuristics. MOTIVE accelerates both graph ML research and drug discovery by promoting the development of more reliable DTI prediction models. MOTIVE resources are available at https://github.com/carpenter-singh-lab/motive.

3D molecule generation is crucial for drug discovery and material design. While prior efforts focus on 3D diffusion models for their benefits in modeling continuous 3D conformers, they overlook the advantages of 1D SELFIES-based Language Models (LMs), which can generate 100% valid molecules and leverage the billion-scale 1D molecule datasets. To combine these advantages for 3D molecule generation, we propose a foundation model -- NExT-Mol: 3D Diffusion Meets 1D Language Modeling for 3D Molecule Generation. NExT-Mol uses an extensively pretrained molecule LM for 1D molecule generation, and subsequently predicts the generated molecule's 3D conformers with a 3D diffusion model. We enhance NExT-Mol's performance by scaling up the LM's model size, refining the diffusion neural architecture, and applying 1D to 3D transfer learning. Notably, our 1D molecule LM significantly outperforms baselines in distributional similarity while ensuring validity, and our 3D diffusion model achieves leading performances in conformer prediction. Given these improvements in 1D and 3D modeling, NExT-Mol achieves a 26% relative improvement in 3D FCD for de novo 3D generation on GEOM-DRUGS, and a 13% average relative gain for conditional 3D generation on QM9-2014. Our codes and pretrained checkpoints are available at https://github.com/acharkq/NExT-Mol.

Current Pose-Guided Person Image Synthesis (PGPIS) methods depend heavily on large amounts of labeled triplet data to train the generator in a supervised manner. However, they often falter when applied to in-the-wild samples, primarily due to the distribution gap between the training datasets and real-world test samples. While some researchers aim to enhance model generalizability through sophisticated training procedures, advanced architectures, or by creating more diverse datasets, we adopt the test-time fine-tuning paradigm to customize a pre-trained Text2Image (T2I) model. However, naively applying test-time tuning results in inconsistencies in facial identities and appearance attributes. To address this, we introduce a Visual Consistency Module (VCM), which enhances appearance consistency by combining the face, text, and image embedding. Our approach, named OnePoseTrans, requires only a single source image to generate high-quality pose transfer results, offering greater stability than state-of-the-art data-driven methods. For each test case, OnePoseTrans customizes a model in around 48 seconds with an NVIDIA V100 GPU.

We present a method that can recognize new objects and estimate their 3D pose in RGB images even under partial occlusions. Our method requires neither a training phase on these objects nor real images depicting them, only their CAD models. It relies on a small set of training objects to learn local object representations, which allow us to locally match the input image to a set of "templates", rendered images of the CAD models for the new objects. In contrast with the state-of-the-art methods, the new objects on which our method is applied can be very different from the training objects. As a result, we are the first to show generalization without retraining on the LINEMOD and Occlusion-LINEMOD datasets. Our analysis of the failure modes of previous template-based approaches further confirms the benefits of local features for template matching. We outperform the state-of-the-art template matching methods on the LINEMOD, Occlusion-LINEMOD and T-LESS datasets. Our source code and data are publicly available at https://github.com/nv-nguyen/template-pose

Neural Radiance Fields (NeRF) exhibit remarkable performance for Novel View Synthesis (NVS) given a set of 2D images. However, NeRF training requires accurate camera pose for each input view, typically obtained by Structure-from-Motion (SfM) pipelines. Recent works have attempted to relax this constraint, but they still often rely on decent initial poses which they can refine. Here we aim at removing the requirement for pose initialization. We present Incremental CONfidence (ICON), an optimization procedure for training NeRFs from 2D video frames. ICON only assumes smooth camera motion to estimate initial guess for poses. Further, ICON introduces ``confidence": an adaptive measure of model quality used to dynamically reweight gradients. ICON relies on high-confidence poses to learn NeRF, and high-confidence 3D structure (as encoded by NeRF) to learn poses. We show that ICON, without prior pose initialization, achieves superior performance in both CO3D and HO3D versus methods which use SfM pose.

Applications of machine learning techniques for materials modeling typically involve functions known to be equivariant or invariant to specific symmetries. While graph neural networks (GNNs) have proven successful in such tasks, they enforce symmetries via the model architecture, which often reduces their expressivity, scalability and comprehensibility. In this paper, we introduce (1) a flexible framework relying on stochastic frame-averaging (SFA) to make any model E(3)-equivariant or invariant through data transformations. (2) FAENet: a simple, fast and expressive GNN, optimized for SFA, that processes geometric information without any symmetrypreserving design constraints. We prove the validity of our method theoretically and empirically demonstrate its superior accuracy and computational scalability in materials modeling on the OC20 dataset (S2EF, IS2RE) as well as common molecular modeling tasks (QM9, QM7-X). A package implementation is available at https://faenet.readthedocs.io.

The two-stage object pose estimation paradigm first detects semantic keypoints on the image and then estimates the 6D pose by minimizing reprojection errors. Despite performing well on standard benchmarks, existing techniques offer no provable guarantees on the quality and uncertainty of the estimation. In this paper, we inject two fundamental changes, namely conformal keypoint detection and geometric uncertainty propagation, into the two-stage paradigm and propose the first pose estimator that endows an estimation with provable and computable worst-case error bounds. On one hand, conformal keypoint detection applies the statistical machinery of inductive conformal prediction to convert heuristic keypoint detections into circular or elliptical prediction sets that cover the groundtruth keypoints with a user-specified marginal probability (e.g., 90%). Geometric uncertainty propagation, on the other, propagates the geometric constraints on the keypoints to the 6D object pose, leading to a Pose UnceRtainty SEt (PURSE) that guarantees coverage of the groundtruth pose with the same probability. The PURSE, however, is a nonconvex set that does not directly lead to estimated poses and uncertainties. Therefore, we develop RANdom SAmple averaGing (RANSAG) to compute an average pose and apply semidefinite relaxation to upper bound the worst-case errors between the average pose and the groundtruth. On the LineMOD Occlusion dataset we demonstrate: (i) the PURSE covers the groundtruth with valid probabilities; (ii) the worst-case error bounds provide correct uncertainty quantification; and (iii) the average pose achieves better or similar accuracy as representative methods based on sparse keypoints.

Computational design of protein-binding proteins is a fundamental capability with broad utility in biomedical research and biotechnology. Recent methods have made strides against some target proteins, but on-demand creation of high-affinity binders without multiple rounds of experimental testing remains an unsolved challenge. This technical report introduces AlphaProteo, a family of machine learning models for protein design, and details its performance on the de novo binder design problem. With AlphaProteo, we achieve 3- to 300-fold better binding affinities and higher experimental success rates than the best existing methods on seven target proteins. Our results suggest that AlphaProteo can generate binders "ready-to-use" for many research applications using only one round of medium-throughput screening and no further optimization.

Proteins are dynamic molecular machines whose biological functions, spanning enzymatic catalysis, signal transduction, and structural adaptation, are intrinsically linked to their motions. Designing proteins with targeted dynamic properties, however, remains a challenge due to the complex, degenerate relationships between sequence, structure, and molecular motion. Here, we introduce VibeGen, a generative AI framework that enables end-to-end de novo protein design conditioned on normal mode vibrations. VibeGen employs an agentic dual-model architecture, comprising a protein designer that generates sequence candidates based on specified vibrational modes and a protein predictor that evaluates their dynamic accuracy. This approach synergizes diversity, accuracy, and novelty during the design process. Via full-atom molecular simulations as direct validation, we demonstrate that the designed proteins accurately reproduce the prescribed normal mode amplitudes across the backbone while adopting various stable, functionally relevant structures. Notably, generated sequences are de novo, exhibiting no significant similarity to natural proteins, thereby expanding the accessible protein space beyond evolutionary constraints. Our work integrates protein dynamics into generative protein design, and establishes a direct, bidirectional link between sequence and vibrational behavior, unlocking new pathways for engineering biomolecules with tailored dynamical and functional properties. This framework holds broad implications for the rational design of flexible enzymes, dynamic scaffolds, and biomaterials, paving the way toward dynamics-informed AI-driven protein engineering.

Frequent interactions between individuals are a fundamental challenge for pose estimation algorithms. Current pipelines either use an object detector together with a pose estimator (top-down approach), or localize all body parts first and then link them to predict the pose of individuals (bottom-up). Yet, when individuals closely interact, top-down methods are ill-defined due to overlapping individuals, and bottom-up methods often falsely infer connections to distant body parts. Thus, we propose a novel pipeline called bottom-up conditioned top-down pose estimation (BUCTD) that combines the strengths of bottom-up and top-down methods. Specifically, we propose to use a bottom-up model as the detector, which in addition to an estimated bounding box provides a pose proposal that is fed as condition to an attention-based top-down model. We demonstrate the performance and efficiency of our approach on animal and human pose estimation benchmarks. On CrowdPose and OCHuman, we outperform previous state-of-the-art models by a significant margin. We achieve 78.5 AP on CrowdPose and 47.2 AP on OCHuman, an improvement of 8.6% and 4.9% over the prior art, respectively. Furthermore, we show that our method has excellent performance on non-crowded datasets such as COCO, and strongly improves the performance on multi-animal benchmarks involving mice, fish and monkeys.

The creation of 2D realistic facial images and 3D face shapes using generative networks has been a hot topic in recent years. Existing face generators exhibit exceptional performance on faces in small to medium poses (with respect to frontal faces) but struggle to produce realistic results for large poses. The distorted rendering results on large poses in 3D-aware generators further show that the generated 3D face shapes are far from the distribution of 3D faces in reality. We find that the above issues are caused by the training dataset's pose imbalance. In this paper, we present LPFF, a large-pose Flickr face dataset comprised of 19,590 high-quality real large-pose portrait images. We utilize our dataset to train a 2D face generator that can process large-pose face images, as well as a 3D-aware generator that can generate realistic human face geometry. To better validate our pose-conditional 3D-aware generators, we develop a new FID measure to evaluate the 3D-level performance. Through this novel FID measure and other experiments, we show that LPFF can help 2D face generators extend their latent space and better manipulate the large-pose data, and help 3D-aware face generators achieve better view consistency and more realistic 3D reconstruction results.

We introduce a novel neural volumetric pose feature, termed PoseMap, designed to enhance camera localization by encapsulating the information between images and the associated camera poses. Our framework leverages an Absolute Pose Regression (APR) architecture, together with an augmented NeRF module. This integration not only facilitates the generation of novel views to enrich the training dataset but also enables the learning of effective pose features. Additionally, we extend our architecture for self-supervised online alignment, allowing our method to be used and fine-tuned for unlabelled images within a unified framework. Experiments demonstrate that our method achieves 14.28% and 20.51% performance gain on average in indoor and outdoor benchmark scenes, outperforming existing APR methods with state-of-the-art accuracy.

Previous methods solve feature matching and pose estimation using a two-stage process by first finding matches and then estimating the pose. As they ignore the geometric relationships between the two tasks, they focus on either improving the quality of matches or filtering potential outliers, leading to limited efficiency or accuracy. In contrast, we propose an iterative matching and pose estimation framework (IMP) leveraging the geometric connections between the two tasks: a few good matches are enough for a roughly accurate pose estimation; a roughly accurate pose can be used to guide the matching by providing geometric constraints. To this end, we implement a geometry-aware recurrent attention-based module which jointly outputs sparse matches and camera poses. Specifically, for each iteration, we first implicitly embed geometric information into the module via a pose-consistency loss, allowing it to predict geometry-aware matches progressively. Second, we introduce an efficient IMP, called EIMP, to dynamically discard keypoints without potential matches, avoiding redundant updating and significantly reducing the quadratic time complexity of attention computation in transformers. Experiments on YFCC100m, Scannet, and Aachen Day-Night datasets demonstrate that the proposed method outperforms previous approaches in terms of accuracy and efficiency.

6D object pose estimation aims at determining an object's translation, rotation, and scale, typically from a single RGBD image. Recent advancements have expanded this estimation from instance-level to category-level, allowing models to generalize across unseen instances within the same category. However, this generalization is limited by the narrow range of categories covered by existing datasets, such as NOCS, which also tend to overlook common real-world challenges like occlusion. To tackle these challenges, we introduce Omni6D, a comprehensive RGBD dataset featuring a wide range of categories and varied backgrounds, elevating the task to a more realistic context. 1) The dataset comprises an extensive spectrum of 166 categories, 4688 instances adjusted to the canonical pose, and over 0.8 million captures, significantly broadening the scope for evaluation. 2) We introduce a symmetry-aware metric and conduct systematic benchmarks of existing algorithms on Omni6D, offering a thorough exploration of new challenges and insights. 3) Additionally, we propose an effective fine-tuning approach that adapts models from previous datasets to our extensive vocabulary setting. We believe this initiative will pave the way for new insights and substantial progress in both the industrial and academic fields, pushing forward the boundaries of general 6D pose estimation.

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.

Prior methods that tackle the problem of generalizable object pose estimation highly rely on having dense views of the unseen object. By contrast, we address the scenario where only a single reference view of the object is available. Our goal then is to estimate the relative object pose between this reference view and a query image that depicts the object in a different pose. In this scenario, robust generalization is imperative due to the presence of unseen objects during testing and the large-scale object pose variation between the reference and the query. To this end, we present a new hypothesis-and-verification framework, in which we generate and evaluate multiple pose hypotheses, ultimately selecting the most reliable one as the relative object pose. To measure reliability, we introduce a 3D-aware verification that explicitly applies 3D transformations to the 3D object representations learned from the two input images. Our comprehensive experiments on the Objaverse, LINEMOD, and CO3D datasets evidence the superior accuracy of our approach in relative pose estimation and its robustness in large-scale pose variations, when dealing with unseen objects.

Video transformers have become the de facto standard for human action recognition, yet their exclusive reliance on the RGB modality still limits their adoption in certain domains. One such domain is Activities of Daily Living (ADL), where RGB alone is not sufficient to distinguish between visually similar actions, or actions observed from multiple viewpoints. To facilitate the adoption of video transformers for ADL, we hypothesize that the augmentation of RGB with human pose information, known for its sensitivity to fine-grained motion and multiple viewpoints, is essential. Consequently, we introduce the first Pose Induced Video Transformer: PI-ViT (or pi-ViT), a novel approach that augments the RGB representations learned by video transformers with 2D and 3D pose information. The key elements of pi-ViT are two plug-in modules, 2D Skeleton Induction Module and 3D Skeleton Induction Module, that are responsible for inducing 2D and 3D pose information into the RGB representations. These modules operate by performing pose-aware auxiliary tasks, a design choice that allows pi-ViT to discard the modules during inference. Notably, pi-ViT achieves the state-of-the-art performance on three prominent ADL datasets, encompassing both real-world and large-scale RGB-D datasets, without requiring poses or additional computational overhead at inference.

Despite the remarkable progress in generative technology, the Janus-faced issues of intellectual property protection and malicious content supervision have arisen. Efforts have been paid to manage synthetic images by attributing them to a set of potential source models. However, the closed-set classification setting limits the application in real-world scenarios for handling contents generated by arbitrary models. In this study, we focus on a challenging task, namely Open-Set Model Attribution (OSMA), to simultaneously attribute images to known models and identify those from unknown ones. Compared to existing open-set recognition (OSR) tasks focusing on semantic novelty, OSMA is more challenging as the distinction between images from known and unknown models may only lie in visually imperceptible traces. To this end, we propose a Progressive Open Space Expansion (POSE) solution, which simulates open-set samples that maintain the same semantics as closed-set samples but embedded with different imperceptible traces. Guided by a diversity constraint, the open space is simulated progressively by a set of lightweight augmentation models. We consider three real-world scenarios and construct an OSMA benchmark dataset, including unknown models trained with different random seeds, architectures, and datasets from known ones. Extensive experiments on the dataset demonstrate POSE is superior to both existing model attribution methods and off-the-shelf OSR methods.

We present FoundationPose, a unified foundation model for 6D object pose estimation and tracking, supporting both model-based and model-free setups. Our approach can be instantly applied at test-time to a novel object without fine-tuning, as long as its CAD model is given, or a small number of reference images are captured. We bridge the gap between these two setups with a neural implicit representation that allows for effective novel view synthesis, keeping the downstream pose estimation modules invariant under the same unified framework. Strong generalizability is achieved via large-scale synthetic training, aided by a large language model (LLM), a novel transformer-based architecture, and contrastive learning formulation. Extensive evaluation on multiple public datasets involving challenging scenarios and objects indicate our unified approach outperforms existing methods specialized for each task by a large margin. In addition, it even achieves comparable results to instance-level methods despite the reduced assumptions. Project page: https://nvlabs.github.io/FoundationPose/

3D generation guided by text-to-image diffusion models enables the creation of visually compelling assets. However previous methods explore generation based on image or text. The boundaries of creativity are limited by what can be expressed through words or the images that can be sourced. We present YouDream, a method to generate high-quality anatomically controllable animals. YouDream is guided using a text-to-image diffusion model controlled by 2D views of a 3D pose prior. Our method generates 3D animals that are not possible to create using previous text-to-3D generative methods. Additionally, our method is capable of preserving anatomic consistency in the generated animals, an area where prior text-to-3D approaches often struggle. Moreover, we design a fully automated pipeline for generating commonly found animals. To circumvent the need for human intervention to create a 3D pose, we propose a multi-agent LLM that adapts poses from a limited library of animal 3D poses to represent the desired animal. A user study conducted on the outcomes of YouDream demonstrates the preference of the animal models generated by our method over others. Turntable results and code are released at https://youdream3d.github.io/

Pose Machines provide a sequential prediction framework for learning rich implicit spatial models. In this work we show a systematic design for how convolutional networks can be incorporated into the pose machine framework for learning image features and image-dependent spatial models for the task of pose estimation. The contribution of this paper is to implicitly model long-range dependencies between variables in structured prediction tasks such as articulated pose estimation. We achieve this by designing a sequential architecture composed of convolutional networks that directly operate on belief maps from previous stages, producing increasingly refined estimates for part locations, without the need for explicit graphical model-style inference. Our approach addresses the characteristic difficulty of vanishing gradients during training by providing a natural learning objective function that enforces intermediate supervision, thereby replenishing back-propagated gradients and conditioning the learning procedure. We demonstrate state-of-the-art performance and outperform competing methods on standard benchmarks including the MPII, LSP, and FLIC datasets.

We present PersonNeRF, a method that takes a collection of photos of a subject (e.g. Roger Federer) captured across multiple years with arbitrary body poses and appearances, and enables rendering the subject with arbitrary novel combinations of viewpoint, body pose, and appearance. PersonNeRF builds a customized neural volumetric 3D model of the subject that is able to render an entire space spanned by camera viewpoint, body pose, and appearance. A central challenge in this task is dealing with sparse observations; a given body pose is likely only observed by a single viewpoint with a single appearance, and a given appearance is only observed under a handful of different body poses. We address this issue by recovering a canonical T-pose neural volumetric representation of the subject that allows for changing appearance across different observations, but uses a shared pose-dependent motion field across all observations. We demonstrate that this approach, along with regularization of the recovered volumetric geometry to encourage smoothness, is able to recover a model that renders compelling images from novel combinations of viewpoint, pose, and appearance from these challenging unstructured photo collections, outperforming prior work for free-viewpoint human rendering.

In the last two years, text-to-image diffusion models have become extremely popular. As their quality and usage increase, a major concern has been the need for better output control. In addition to prompt engineering, one effective method to improve the controllability of diffusion models has been to condition them on additional modalities such as image style, depth map, or keypoints. This forms the basis of ControlNets or Adapters. When attempting to apply these methods to control human poses in outputs of text-to-image diffusion models, two main challenges have arisen. The first challenge is generating poses following a wide range of semantic text descriptions, for which previous methods involved searching for a pose within a dataset of (caption, pose) pairs. The second challenge is conditioning image generation on a specified pose while keeping both high aesthetic and high pose fidelity. In this article, we fix these two main issues by introducing a text-to-pose (T2P) generative model alongside a new sampling algorithm, and a new pose adapter that incorporates more pose keypoints for higher pose fidelity. Together, these two new state-of-the-art models enable, for the first time, a generative text-to-pose-to-image framework for higher pose control in diffusion models. We release all models and the code used for the experiments at https://github.com/clement-bonnet/text-to-pose.

Advanced generative model (e.g., diffusion model) derived from simplified continuity assumptions of data distribution, though showing promising progress, has been difficult to apply directly to geometry generation applications due to the multi-modality and noise-sensitive nature of molecule geometry. This work introduces Geometric Bayesian Flow Networks (GeoBFN), which naturally fits molecule geometry by modeling diverse modalities in the differentiable parameter space of distributions. GeoBFN maintains the SE-(3) invariant density modeling property by incorporating equivariant inter-dependency modeling on parameters of distributions and unifying the probabilistic modeling of different modalities. Through optimized training and sampling techniques, we demonstrate that GeoBFN achieves state-of-the-art performance on multiple 3D molecule generation benchmarks in terms of generation quality (90.87% molecule stability in QM9 and 85.6% atom stability in GEOM-DRUG. GeoBFN can also conduct sampling with any number of steps to reach an optimal trade-off between efficiency and quality (e.g., 20-times speedup without sacrificing performance).

We present FLARE, a feed-forward model designed to infer high-quality camera poses and 3D geometry from uncalibrated sparse-view images (i.e., as few as 2-8 inputs), which is a challenging yet practical setting in real-world applications. Our solution features a cascaded learning paradigm with camera pose serving as the critical bridge, recognizing its essential role in mapping 3D structures onto 2D image planes. Concretely, FLARE starts with camera pose estimation, whose results condition the subsequent learning of geometric structure and appearance, optimized through the objectives of geometry reconstruction and novel-view synthesis. Utilizing large-scale public datasets for training, our method delivers state-of-the-art performance in the tasks of pose estimation, geometry reconstruction, and novel view synthesis, while maintaining the inference efficiency (i.e., less than 0.5 seconds). The project page and code can be found at: https://zhanghe3z.github.io/FLARE/

We present Symphony, an E(3)-equivariant autoregressive generative model for 3D molecular geometries that iteratively builds a molecule from molecular fragments. Existing autoregressive models such as G-SchNet and G-SphereNet for molecules utilize rotationally invariant features to respect the 3D symmetries of molecules. In contrast, Symphony uses message-passing with higher-degree E(3)-equivariant features. This allows a novel representation of probability distributions via spherical harmonic signals to efficiently model the 3D geometry of molecules. We show that Symphony is able to accurately generate small molecules from the QM9 dataset, outperforming existing autoregressive models and approaching the performance of diffusion models.

Estimating relative camera poses between images has been a central problem in computer vision. Methods that find correspondences and solve for the fundamental matrix offer high precision in most cases. Conversely, methods predicting pose directly using neural networks are more robust to limited overlap and can infer absolute translation scale, but at the expense of reduced precision. We show how to combine the best of both methods; our approach yields results that are both precise and robust, while also accurately inferring translation scales. At the heart of our model lies a Transformer that (1) learns to balance between solved and learned pose estimations, and (2) provides a prior to guide a solver. A comprehensive analysis supports our design choices and demonstrates that our method adapts flexibly to various feature extractors and correspondence estimators, showing state-of-the-art performance in 6DoF pose estimation on Matterport3D, InteriorNet, StreetLearn, and Map-free Relocalization.

In recent decades, chemistry publications and patents have increased rapidly. A significant portion of key information is embedded in molecular structure figures, complicating large-scale literature searches and limiting the application of large language models in fields such as biology, chemistry, and pharmaceuticals. The automatic extraction of precise chemical structures is of critical importance. However, the presence of numerous Markush structures in real-world documents, along with variations in molecular image quality, drawing styles, and noise, significantly limits the performance of existing optical chemical structure recognition (OCSR) methods. We present MolParser, a novel end-to-end OCSR method that efficiently and accurately recognizes chemical structures from real-world documents, including difficult Markush structure. We use a extended SMILES encoding rule to annotate our training dataset. Under this rule, we build MolParser-7M, the largest annotated molecular image dataset to our knowledge. While utilizing a large amount of synthetic data, we employed active learning methods to incorporate substantial in-the-wild data, specifically samples cropped from real patents and scientific literature, into the training process. We trained an end-to-end molecular image captioning model, MolParser, using a curriculum learning approach. MolParser significantly outperforms classical and learning-based methods across most scenarios, with potential for broader downstream applications. The dataset is publicly available.

Automatically producing instructions to modify one's posture could open the door to endless applications, such as personalized coaching and in-home physical therapy. Tackling the reverse problem (i.e., refining a 3D pose based on some natural language feedback) could help for assisted 3D character animation or robot teaching, for instance. Although a few recent works explore the connections between natural language and 3D human pose, none focus on describing 3D body pose differences. In this paper, we tackle the problem of correcting 3D human poses with natural language. To this end, we introduce the PoseFix dataset, which consists of several thousand paired 3D poses and their corresponding text feedback, that describe how the source pose needs to be modified to obtain the target pose. We demonstrate the potential of this dataset on two tasks: (1) text-based pose editing, that aims at generating corrected 3D body poses given a query pose and a text modifier; and (2) correctional text generation, where instructions are generated based on the differences between two body poses.

Crystals are the foundation of numerous scientific and industrial applications. While various learning-based approaches have been proposed for crystal generation, existing methods seldom consider the space group constraint which is crucial in describing the geometry of crystals and closely relevant to many desirable properties. However, considering space group constraint is challenging owing to its diverse and nontrivial forms. In this paper, we reduce the space group constraint into an equivalent formulation that is more tractable to be handcrafted into the generation process. In particular, we translate the space group constraint into two parts: the basis constraint of the invariant logarithmic space of the lattice matrix and the Wyckoff position constraint of the fractional coordinates. Upon the derived constraints, we then propose DiffCSP++, a novel diffusion model that has enhanced a previous work DiffCSP by further taking space group constraint into account. Experiments on several popular datasets verify the benefit of the involvement of the space group constraint, and show that our DiffCSP++ achieves promising performance on crystal structure prediction, ab initio crystal generation and controllable generation with customized space groups.

Animal pose estimation is challenging for existing image-based methods because of limited training data and large intra- and inter-species variances. Motivated by the progress of visual-language research, we propose that pre-trained language models (e.g., CLIP) can facilitate animal pose estimation by providing rich prior knowledge for describing animal keypoints in text. However, we found that building effective connections between pre-trained language models and visual animal keypoints is non-trivial since the gap between text-based descriptions and keypoint-based visual features about animal pose can be significant. To address this issue, we introduce a novel prompt-based Contrastive learning scheme for connecting Language and AniMal Pose (CLAMP) effectively. The CLAMP attempts to bridge the gap by adapting the text prompts to the animal keypoints during network training. The adaptation is decomposed into spatial-aware and feature-aware processes, and two novel contrastive losses are devised correspondingly. In practice, the CLAMP enables the first cross-modal animal pose estimation paradigm. Experimental results show that our method achieves state-of-the-art performance under the supervised, few-shot, and zero-shot settings, outperforming image-based methods by a large margin.

Most self-supervised 6D object pose estimation methods can only work with additional depth information or rely on the accurate annotation of 2D segmentation masks, limiting their application range. In this paper, we propose a 6D object pose estimation method that can be trained with pure RGB images without any auxiliary information. We first obtain a rough pose initialization from networks trained on synthetic images rendered from the target's 3D mesh. Then, we introduce a refinement strategy leveraging the geometry constraint in synthetic-to-real image pairs from multiple different views. We formulate this geometry constraint as pixel-level flow consistency between the training images with dynamically generated pseudo labels. We evaluate our method on three challenging datasets and demonstrate that it outperforms state-of-the-art self-supervised methods significantly, with neither 2D annotations nor additional depth images.

Single-atom catalysts (SACs) have emerged as frontiers for catalyzing chemical reactions, yet the diverse combinations of active elements and support materials, the nature of coordination environments, elude traditional methodologies in searching optimal SAC systems with superior catalytic performance. Herein, by integrating multi-branch Convolutional Neural Network (CNN) analysis models to hybrid descriptor based activity volcano plot, 2D SAC system composed of diverse metallic single atoms anchored on six type of 2D supports, including graphitic carbon nitride, nitrogen-doped graphene, graphene with dual-vacancy, black phosphorous, boron nitride, and C2N, are screened for efficient CO2RR. Starting from establishing a correlation map between the adsorption energies of intermediates and diverse electronic and elementary descriptors, sole singular descriptor lost magic to predict catalytic activity. Deep learning method utilizing multi-branch CNN model therefore was employed, using 2D electronic density of states as input to predict adsorption energies. Hybrid-descriptor enveloping both C- and O-types of CO2RR intermediates was introduced to construct volcano plots and limiting potential periodic table, aiming for intuitive screening of catalyst candidates for efficient CO2 reduction to CH4. The eDOS occlusion experiments were performed to unravel individual orbital contribution to adsorption energy. To explore the electronic scale principle governing practical engineering catalytic CO2RR activity, orbitalwise eDOS shifting experiments based on CNN model were employed. The study involves examining the adsorption energy and, consequently, catalytic activities while varying supported single atoms. This work offers a tangible framework to inform both theoretical screening and experimental synthesis, thereby paving the way for systematically designing efficient SACs.

Poster layout is a crucial aspect of poster design. Prior methods primarily focus on the correlation between visual content and graphic elements. However, a pleasant layout should also consider the relationship between visual and textual contents and the relationship between elements. In this study, we introduce a relation-aware diffusion model for poster layout generation that incorporates these two relationships in the generation process. Firstly, we devise a visual-textual relation-aware module that aligns the visual and textual representations across modalities, thereby enhancing the layout's efficacy in conveying textual information. Subsequently, we propose a geometry relation-aware module that learns the geometry relationship between elements by comprehensively considering contextual information. Additionally, the proposed method can generate diverse layouts based on user constraints. To advance research in this field, we have constructed a poster layout dataset named CGL-Dataset V2. Our proposed method outperforms state-of-the-art methods on CGL-Dataset V2. The data and code will be available at https://github.com/liuan0803/RADM.

The automatic analysis of chemical literature has immense potential to accelerate the discovery of new materials and drugs. Much of the critical information in patent documents and scientific articles is contained in figures, depicting the molecule structures. However, automatically parsing the exact chemical structure is a formidable challenge, due to the amount of detailed information, the diversity of drawing styles, and the need for training data. In this work, we introduce MolGrapher to recognize chemical structures visually. First, a deep keypoint detector detects the atoms. Second, we treat all candidate atoms and bonds as nodes and put them in a graph. This construct allows a natural graph representation of the molecule. Last, we classify atom and bond nodes in the graph with a Graph Neural Network. To address the lack of real training data, we propose a synthetic data generation pipeline producing diverse and realistic results. In addition, we introduce a large-scale benchmark of annotated real molecule images, USPTO-30K, to spur research on this critical topic. Extensive experiments on five datasets show that our approach significantly outperforms classical and learning-based methods in most settings. Code, models, and datasets are available.

In medical and industrial domains, providing guidance for assembly processes can be critical to ensure efficiency and safety. Errors in assembly can lead to significant consequences such as extended surgery times and prolonged manufacturing or maintenance times in industry. Assembly scenarios can benefit from in-situ augmented reality visualization, i.e., augmentations in close proximity to the target object, to provide guidance, reduce assembly times, and minimize errors. In order to enable in-situ visualization, 6D pose estimation can be leveraged to identify the correct location for an augmentation. Existing 6D pose estimation techniques primarily focus on individual objects and static captures. However, assembly scenarios have various dynamics, including occlusion during assembly and dynamics in the appearance of assembly objects. Existing work focus either on object detection combined with state detection, or focus purely on the pose estimation. To address the challenges of 6D pose estimation in combination with assembly state detection, our approach ASDF builds upon the strengths of YOLOv8, a real-time capable object detection framework. We extend this framework, refine the object pose, and fuse pose knowledge with network-detected pose information. Utilizing our late fusion in our Pose2State module results in refined 6D pose estimation and assembly state detection. By combining both pose and state information, our Pose2State module predicts the final assembly state with precision. The evaluation of our ASDF dataset shows that our Pose2State module leads to an improved assembly state detection and that the improvement of the assembly state further leads to a more robust 6D pose estimation. Moreover, on the GBOT dataset, we outperform the pure deep learning-based network and even outperform the hybrid and pure tracking-based approaches.

We consider the problem of source-free unsupervised category-level pose estimation from only RGB images to a target domain without any access to source domain data or 3D annotations during adaptation. Collecting and annotating real-world 3D data and corresponding images is laborious, expensive, yet unavoidable process, since even 3D pose domain adaptation methods require 3D data in the target domain. We introduce 3DUDA, a method capable of adapting to a nuisance-ridden target domain without 3D or depth data. Our key insight stems from the observation that specific object subparts remain stable across out-of-domain (OOD) scenarios, enabling strategic utilization of these invariant subcomponents for effective model updates. We represent object categories as simple cuboid meshes, and harness a generative model of neural feature activations modeled at each mesh vertex learnt using differential rendering. We focus on individual locally robust mesh vertex features and iteratively update them based on their proximity to corresponding features in the target domain even when the global pose is not correct. Our model is then trained in an EM fashion, alternating between updating the vertex features and the feature extractor. We show that our method simulates fine-tuning on a global pseudo-labeled dataset under mild assumptions, which converges to the target domain asymptotically. Through extensive empirical validation, including a complex extreme UDA setup which combines real nuisances, synthetic noise, and occlusion, we demonstrate the potency of our simple approach in addressing the domain shift challenge and significantly improving pose estimation accuracy.

Vision-based sign language recognition aims at helping deaf people to communicate with others. However, most existing sign language datasets are limited to a small number of words. Due to the limited vocabulary size, models learned from those datasets cannot be applied in practice. In this paper, we introduce a new large-scale Word-Level American Sign Language (WLASL) video dataset, containing more than 2000 words performed by over 100 signers. This dataset will be made publicly available to the research community. To our knowledge, it is by far the largest public ASL dataset to facilitate word-level sign recognition research. Based on this new large-scale dataset, we are able to experiment with several deep learning methods for word-level sign recognition and evaluate their performances in large scale scenarios. Specifically we implement and compare two different models,i.e., (i) holistic visual appearance-based approach, and (ii) 2D human pose based approach. Both models are valuable baselines that will benefit the community for method benchmarking. Moreover, we also propose a novel pose-based temporal graph convolution networks (Pose-TGCN) that models spatial and temporal dependencies in human pose trajectories simultaneously, which has further boosted the performance of the pose-based method. Our results show that pose-based and appearance-based models achieve comparable performances up to 66% at top-10 accuracy on 2,000 words/glosses, demonstrating the validity and challenges of our dataset. Our dataset and baseline deep models are available at https://dxli94.github.io/WLASL/.

In this work we integrate ideas from surface-based modeling with neural synthesis: we propose a combination of surface-based pose estimation and deep generative models that allows us to perform accurate pose transfer, i.e. synthesize a new image of a person based on a single image of that person and the image of a pose donor. We use a dense pose estimation system that maps pixels from both images to a common surface-based coordinate system, allowing the two images to be brought in correspondence with each other. We inpaint and refine the source image intensities in the surface coordinate system, prior to warping them onto the target pose. These predictions are fused with those of a convolutional predictive module through a neural synthesis module allowing for training the whole pipeline jointly end-to-end, optimizing a combination of adversarial and perceptual losses. We show that dense pose estimation is a substantially more powerful conditioning input than landmark-, or mask-based alternatives, and report systematic improvements over state of the art generators on DeepFashion and MVC datasets.

Despite the significant progress in six degrees-of-freedom (6DoF) object pose estimation, existing methods have limited applicability in real-world scenarios involving embodied agents and downstream 3D vision tasks. These limitations mainly come from the necessity of 3D models, closed-category detection, and a large number of densely annotated support views. To mitigate this issue, we propose a general paradigm for object pose estimation, called Promptable Object Pose Estimation (POPE). The proposed approach POPE enables zero-shot 6DoF object pose estimation for any target object in any scene, while only a single reference is adopted as the support view. To achieve this, POPE leverages the power of the pre-trained large-scale 2D foundation model, employs a framework with hierarchical feature representation and 3D geometry principles. Moreover, it estimates the relative camera pose between object prompts and the target object in new views, enabling both two-view and multi-view 6DoF pose estimation tasks. Comprehensive experimental results demonstrate that POPE exhibits unrivaled robust performance in zero-shot settings, by achieving a significant reduction in the averaged Median Pose Error by 52.38% and 50.47% on the LINEMOD and OnePose datasets, respectively. We also conduct more challenging testings in causally captured images (see Figure 1), which further demonstrates the robustness of POPE. Project page can be found with https://paulpanwang.github.io/POPE/.

Open-world 3D generation has recently attracted considerable attention. While many single-image-to-3D methods have yielded visually appealing outcomes, they often lack sufficient controllability and tend to produce hallucinated regions that may not align with users' expectations. In this paper, we explore an important scenario in which the input consists of one or a few unposed 2D images of a single object, with little or no overlap. We propose a novel method, SpaRP, to reconstruct a 3D textured mesh and estimate the relative camera poses for these sparse-view images. SpaRP distills knowledge from 2D diffusion models and finetunes them to implicitly deduce the 3D spatial relationships between the sparse views. The diffusion model is trained to jointly predict surrogate representations for camera poses and multi-view images of the object under known poses, integrating all information from the input sparse views. These predictions are then leveraged to accomplish 3D reconstruction and pose estimation, and the reconstructed 3D model can be used to further refine the camera poses of input views. Through extensive experiments on three datasets, we demonstrate that our method not only significantly outperforms baseline methods in terms of 3D reconstruction quality and pose prediction accuracy but also exhibits strong efficiency. It requires only about 20 seconds to produce a textured mesh and camera poses for the input views. Project page: https://chaoxu.xyz/sparp.

The field of Sign Language Production (SLP) lacked a large-scale, pre-trained model based on deep learning for continuous American Sign Language (ASL) production in the past decade. This limitation hampers communication for all individuals with disabilities relying on ASL. To address this issue, we undertook the secondary development and utilization of How2Sign, one of the largest publicly available ASL datasets. Despite its significance, prior researchers in the field of sign language have not effectively employed this corpus due to the intricacies involved in American Sign Language Production (ASLP). To conduct large-scale ASLP, we propose SignDiff based on the latest work in related fields, which is a dual-condition diffusion pre-training model that can generate human sign language speakers from a skeleton pose. SignDiff has a novel Frame Reinforcement Network called FR-Net, similar to dense human pose estimation work, which enhances the correspondence between text lexical symbols and sign language dense pose frames reduce the occurrence of multiple fingers in the diffusion model. In addition, our ASLP method proposes two new improved modules and a new loss function to improve the accuracy and quality of sign language skeletal posture and enhance the ability of the model to train on large-scale data. We propose the first baseline for ASL production and report the scores of 17.19 and 12.85 on BLEU-4 on the How2Sign dev/test sets. We also evaluated our model on the previous mainstream dataset called PHOENIX14T, and the main experiments achieved the results of SOTA. In addition, our image quality far exceeds all previous results by 10 percentage points on the SSIM indicator. Finally, we conducted ablation studies and qualitative evaluations for discussion.

Modeling the hand-object (HO) interaction not only requires estimation of the HO pose, but also pays attention to the contact due to their interaction. Significant progress has been made in estimating hand and object separately with deep learning methods, simultaneous HO pose estimation and contact modeling has not yet been fully explored. In this paper, we present an explicit contact representation namely Contact Potential Field (CPF), and a learning-fitting hybrid framework namely MIHO to Modeling the Interaction of Hand and Object. In CPF, we treat each contacting HO vertex pair as a spring-mass system. Hence the whole system forms a potential field with minimal elastic energy at the grasp position. Extensive experiments on the two commonly used benchmarks have demonstrated that our method can achieve state-of-the-art in several reconstruction metrics, and allow us to produce more physically plausible HO pose even when the ground-truth exhibits severe interpenetration or disjointedness. Our code is available at https://github.com/lixiny/CPF.

Traditional 2D pose estimation models are limited by their category-specific design, making them suitable only for predefined object categories. This restriction becomes particularly challenging when dealing with novel objects due to the lack of relevant training data. To address this limitation, category-agnostic pose estimation (CAPE) was introduced. CAPE aims to enable keypoint localization for arbitrary object categories using a single model, requiring minimal support images with annotated keypoints. This approach not only enables object pose generation based on arbitrary keypoint definitions but also significantly reduces the associated costs, paving the way for versatile and adaptable pose estimation applications. We present a novel approach to CAPE that leverages the inherent geometrical relations between keypoints through a newly designed Graph Transformer Decoder. By capturing and incorporating this crucial structural information, our method enhances the accuracy of keypoint localization, marking a significant departure from conventional CAPE techniques that treat keypoints as isolated entities. We validate our approach on the MP-100 benchmark, a comprehensive dataset comprising over 20,000 images spanning more than 100 categories. Our method outperforms the prior state-of-the-art by substantial margins, achieving remarkable improvements of 2.16% and 1.82% under 1-shot and 5-shot settings, respectively. Furthermore, our method's end-to-end training demonstrates both scalability and efficiency compared to previous CAPE approaches.

Aligning a template to 3D human point clouds is a long-standing problem crucial for tasks like animation, reconstruction, and enabling supervised learning pipelines. Recent data-driven methods leverage predicted surface correspondences. However, they are not robust to varied poses, identities, or noise. In contrast, industrial solutions often rely on expensive manual annotations or multi-view capturing systems. Recently, neural fields have shown promising results. Still, their purely data-driven and extrinsic nature does not incorporate any guidance toward the target surface, often resulting in a trivial misalignment of the template registration. Currently, no method can be considered the standard for 3D Human registration, limiting the scalability of downstream applications. In this work, we propose a neural scalable registration method, NSR, a pipeline that, for the first time, generalizes and scales across thousands of shapes and more than ten different data sources. Our essential contribution is NICP, an ICP-style self-supervised task tailored to neural fields. NSR takes a few seconds, is self-supervised, and works out of the box on pre-trained neural fields. NSR combines NICP with a localized neural field trained on a large MoCap dataset, achieving the state of the art over public benchmarks. The release of our code and checkpoints provides a powerful tool useful for many downstream tasks like dataset alignments, cleaning, or asset animation.

Expressive human pose and shape estimation (EHPS) unifies body, hands, and face motion capture with numerous applications. Despite encouraging progress, current state-of-the-art methods still depend largely on a confined set of training datasets. In this work, we investigate scaling up EHPS towards the first generalist foundation model (dubbed SMPLer-X), with up to ViT-Huge as the backbone and training with up to 4.5M instances from diverse data sources. With big data and the large model, SMPLer-X exhibits strong performance across diverse test benchmarks and excellent transferability to even unseen environments. 1) For the data scaling, we perform a systematic investigation on 32 EHPS datasets, including a wide range of scenarios that a model trained on any single dataset cannot handle. More importantly, capitalizing on insights obtained from the extensive benchmarking process, we optimize our training scheme and select datasets that lead to a significant leap in EHPS capabilities. 2) For the model scaling, we take advantage of vision transformers to study the scaling law of model sizes in EHPS. Moreover, our finetuning strategy turn SMPLer-X into specialist models, allowing them to achieve further performance boosts. Notably, our foundation model SMPLer-X consistently delivers state-of-the-art results on seven benchmarks such as AGORA (107.2 mm NMVE), UBody (57.4 mm PVE), EgoBody (63.6 mm PVE), and EHF (62.3 mm PVE without finetuning). Homepage: https://caizhongang.github.io/projects/SMPLer-X/

The task of human reposing involves generating a realistic image of a person standing in an arbitrary conceivable pose. There are multiple difficulties in generating perceptually accurate images, and existing methods suffer from limitations in preserving texture, maintaining pattern coherence, respecting cloth boundaries, handling occlusions, manipulating skin generation, etc. These difficulties are further exacerbated by the fact that the possible space of pose orientation for humans is large and variable, the nature of clothing items is highly non-rigid, and the diversity in body shape differs largely among the population. To alleviate these difficulties and synthesize perceptually accurate images, we propose VGFlow. Our model uses a visibility-guided flow module to disentangle the flow into visible and invisible parts of the target for simultaneous texture preservation and style manipulation. Furthermore, to tackle distinct body shapes and avoid network artifacts, we also incorporate a self-supervised patch-wise "realness" loss to improve the output. VGFlow achieves state-of-the-art results as observed qualitatively and quantitatively on different image quality metrics (SSIM, LPIPS, FID).

Matbench Discovery simulates the deployment of machine learning (ML) energy models in a high-throughput search for stable inorganic crystals. We address the disconnect between (i) thermodynamic stability and formation energy and (ii) in-domain vs out-of-distribution performance. Alongside this paper, we publish a Python package to aid with future model submissions and a growing online leaderboard with further insights into trade-offs between various performance metrics. To answer the question which ML methodology performs best at materials discovery, our initial release explores a variety of models including random forests, graph neural networks (GNN), one-shot predictors, iterative Bayesian optimizers and universal interatomic potentials (UIP). Ranked best-to-worst by their test set F1 score on thermodynamic stability prediction, we find CHGNet > M3GNet > MACE > ALIGNN > MEGNet > CGCNN > CGCNN+P > Wrenformer > BOWSR > Voronoi tessellation fingerprints with random forest. The top 3 models are UIPs, the winning methodology for ML-guided materials discovery, achieving F1 scores of ~0.6 for crystal stability classification and discovery acceleration factors (DAF) of up to 5x on the first 10k most stable predictions compared to dummy selection from our test set. We also highlight a sharp disconnect between commonly used global regression metrics and more task-relevant classification metrics. Accurate regressors are susceptible to unexpectedly high false-positive rates if those accurate predictions lie close to the decision boundary at 0 eV/atom above the convex hull where most materials are. Our results highlight the need to focus on classification metrics that actually correlate with improved stability hit rate.

We present a computational framework that transforms single images into 3D physical objects. The visual geometry of a physical object in an image is determined by three orthogonal attributes: mechanical properties, external forces, and rest-shape geometry. Existing single-view 3D reconstruction methods often overlook this underlying composition, presuming rigidity or neglecting external forces. Consequently, the reconstructed objects fail to withstand real-world physical forces, resulting in instability or undesirable deformation -- diverging from their intended designs as depicted in the image. Our optimization framework addresses this by embedding physical compatibility into the reconstruction process. We explicitly decompose the three physical attributes and link them through static equilibrium, which serves as a hard constraint, ensuring that the optimized physical shapes exhibit desired physical behaviors. Evaluations on a dataset collected from Objaverse demonstrate that our framework consistently enhances the physical realism of 3D models over existing methods. The utility of our framework extends to practical applications in dynamic simulations and 3D printing, where adherence to physical compatibility is paramount.

We propose SplatArmor, a novel approach for recovering detailed and animatable human models by `armoring' a parameterized body model with 3D Gaussians. Our approach represents the human as a set of 3D Gaussians within a canonical space, whose articulation is defined by extending the skinning of the underlying SMPL geometry to arbitrary locations in the canonical space. To account for pose-dependent effects, we introduce a SE(3) field, which allows us to capture both the location and anisotropy of the Gaussians. Furthermore, we propose the use of a neural color field to provide color regularization and 3D supervision for the precise positioning of these Gaussians. We show that Gaussian splatting provides an interesting alternative to neural rendering based methods by leverging a rasterization primitive without facing any of the non-differentiability and optimization challenges typically faced in such approaches. The rasterization paradigms allows us to leverage forward skinning, and does not suffer from the ambiguities associated with inverse skinning and warping. We show compelling results on the ZJU MoCap and People Snapshot datasets, which underscore the effectiveness of our method for controllable human synthesis.

Despite the advances in robotics a large proportion of the of parts handling tasks in the automotive industry's internal logistics are not automated but still performed by humans. A key component to competitively automate these processes is a 6D pose estimation that can handle a large number of different parts, is adaptable to new parts with little manual effort, and is sufficiently accurate and robust with respect to industry requirements. In this context, the question arises as to the current status quo with respect to these measures. To address this we built a representative 6D pose estimation pipeline with state-of-the-art components from economically scalable real to synthetic data generation to pose estimators and evaluated it on automotive parts with regards to a realistic sequencing process. We found that using the data generation approaches, the performance of the trained 6D pose estimators are promising, but do not meet industry requirements. We reveal that the reason for this is the inability of the estimators to provide reliable uncertainties for their poses, rather than the ability of to provide sufficiently accurate poses. In this context we further analyzed how RGB- and RGB-D-based approaches compare against this background and show that they are differently vulnerable to the domain gap induced by synthetic data.

While molecular pre-training has shown great potential in enhancing drug discovery, the lack of a solid physical interpretation in current methods raises concerns about whether the learned representation truly captures the underlying explanatory factors in observed data, ultimately resulting in limited generalization and robustness. Although denoising methods offer a physical interpretation, their accuracy is often compromised by ad-hoc noise design, leading to inaccurate learned force fields. To address this limitation, this paper proposes a new method for molecular pre-training, called sliced denoising (SliDe), which is based on the classical mechanical intramolecular potential theory. SliDe utilizes a novel noise strategy that perturbs bond lengths, angles, and torsion angles to achieve better sampling over conformations. Additionally, it introduces a random slicing approach that circumvents the computationally expensive calculation of the Jacobian matrix, which is otherwise essential for estimating the force field. By aligning with physical principles, SliDe shows a 42\% improvement in the accuracy of estimated force fields compared to current state-of-the-art denoising methods, and thus outperforms traditional baselines on various molecular property prediction tasks.

Estimating the 3D structure of the human body from natural scenes is a fundamental aspect of visual perception. This task carries great importance for fields like AIGC and human-robot interaction. In practice, 3D human pose estimation in real-world settings is a critical initial step in solving this problem. However, the current datasets, often collected under controlled laboratory conditions using complex motion capture equipment and unvarying backgrounds, are insufficient. The absence of real-world datasets is stalling the progress of this crucial task. To facilitate the development of 3D pose estimation, we present FreeMan, the first large-scale, real-world multi-view dataset. FreeMan was captured by synchronizing 8 smartphones across diverse scenarios. It comprises 11M frames from 8000 sequences, viewed from different perspectives. These sequences cover 40 subjects across 10 different scenarios, each with varying lighting conditions. We have also established an automated, precise labeling pipeline that allows for large-scale processing efficiently. We provide comprehensive evaluation baselines for a range of tasks, underlining the significant challenges posed by FreeMan. Further evaluations of standard indoor/outdoor human sensing datasets reveal that FreeMan offers robust representation transferability in real and complex scenes. FreeMan is now publicly available at https://wangjiongw.github.io/freeman.

Human pose forecasting garners attention for its diverse applications. However, challenges in modeling the multi-modal nature of human motion and intricate interactions among agents persist, particularly with longer timescales and more agents. In this paper, we propose an interaction-aware trajectory-conditioned long-term multi-agent human pose forecasting model, utilizing a coarse-to-fine prediction approach: multi-modal global trajectories are initially forecasted, followed by respective local pose forecasts conditioned on each mode. In doing so, our Trajectory2Pose model introduces a graph-based agent-wise interaction module for a reciprocal forecast of local motion-conditioned global trajectory and trajectory-conditioned local pose. Our model effectively handles the multi-modality of human motion and the complexity of long-term multi-agent interactions, improving performance in complex environments. Furthermore, we address the lack of long-term (6s+) multi-agent (5+) datasets by constructing a new dataset from real-world images and 2D annotations, enabling a comprehensive evaluation of our proposed model. State-of-the-art prediction performance on both complex and simpler datasets confirms the generalized effectiveness of our method. The code is available at https://github.com/Jaewoo97/T2P.

Our work introduces the YCB-Ev dataset, which contains synchronized RGB-D frames and event data that enables evaluating 6DoF object pose estimation algorithms using these modalities. This dataset provides ground truth 6DoF object poses for the same 21 YCB objects that were used in the YCB-Video (YCB-V) dataset, allowing for cross-dataset algorithm performance evaluation. The dataset consists of 21 synchronized event and RGB-D sequences, totalling 13,851 frames (7 minutes and 43 seconds of event data). Notably, 12 of these sequences feature the same object arrangement as the YCB-V subset used in the BOP challenge. Ground truth poses are generated by detecting objects in the RGB-D frames, interpolating the poses to align with the event timestamps, and then transferring them to the event coordinate frame using extrinsic calibration. Our dataset is the first to provide ground truth 6DoF pose data for event streams. Furthermore, we evaluate the generalization capabilities of two state-of-the-art algorithms, which were pre-trained for the BOP challenge, using our novel YCB-V sequences. The dataset is publicly available at https://github.com/paroj/ycbev.

Human image animation involves generating a video from a static image by following a specified pose sequence. Current approaches typically adopt a multi-stage pipeline that separately learns appearance and motion, which often leads to appearance degradation and temporal inconsistencies. To address these issues, we propose VividPose, an innovative end-to-end pipeline based on Stable Video Diffusion (SVD) that ensures superior temporal stability. To enhance the retention of human identity, we propose an identity-aware appearance controller that integrates additional facial information without compromising other appearance details such as clothing texture and background. This approach ensures that the generated videos maintain high fidelity to the identity of human subject, preserving key facial features across various poses. To accommodate diverse human body shapes and hand movements, we introduce a geometry-aware pose controller that utilizes both dense rendering maps from SMPL-X and sparse skeleton maps. This enables accurate alignment of pose and shape in the generated videos, providing a robust framework capable of handling a wide range of body shapes and dynamic hand movements. Extensive qualitative and quantitative experiments on the UBCFashion and TikTok benchmarks demonstrate that our method achieves state-of-the-art performance. Furthermore, VividPose exhibits superior generalization capabilities on our proposed in-the-wild dataset. Codes and models will be available.

Face reconstruction and tracking is a building block of numerous applications in AR/VR, human-machine interaction, as well as medical applications. Most of these applications rely on a metrically correct prediction of the shape, especially, when the reconstructed subject is put into a metrical context (i.e., when there is a reference object of known size). A metrical reconstruction is also needed for any application that measures distances and dimensions of the subject (e.g., to virtually fit a glasses frame). State-of-the-art methods for face reconstruction from a single image are trained on large 2D image datasets in a self-supervised fashion. However, due to the nature of a perspective projection they are not able to reconstruct the actual face dimensions, and even predicting the average human face outperforms some of these methods in a metrical sense. To learn the actual shape of a face, we argue for a supervised training scheme. Since there exists no large-scale 3D dataset for this task, we annotated and unified small- and medium-scale databases. The resulting unified dataset is still a medium-scale dataset with more than 2k identities and training purely on it would lead to overfitting. To this end, we take advantage of a face recognition network pretrained on a large-scale 2D image dataset, which provides distinct features for different faces and is robust to expression, illumination, and camera changes. Using these features, we train our face shape estimator in a supervised fashion, inheriting the robustness and generalization of the face recognition network. Our method, which we call MICA (MetrIC fAce), outperforms the state-of-the-art reconstruction methods by a large margin, both on current non-metric benchmarks as well as on our metric benchmarks (15% and 24% lower average error on NoW, respectively).

The regression of 3D Human Pose and Shape (HPS) from an image is becoming increasingly accurate. This makes the results useful for downstream tasks like human action recognition or 3D graphics. Yet, no regressor is perfect, and accuracy can be affected by ambiguous image evidence or by poses and appearance that are unseen during training. Most current HPS regressors, however, do not report the confidence of their outputs, meaning that downstream tasks cannot differentiate accurate estimates from inaccurate ones. To address this, we develop POCO, a novel framework for training HPS regressors to estimate not only a 3D human body, but also their confidence, in a single feed-forward pass. Specifically, POCO estimates both the 3D body pose and a per-sample variance. The key idea is to introduce a Dual Conditioning Strategy (DCS) for regressing uncertainty that is highly correlated to pose reconstruction quality. The POCO framework can be applied to any HPS regressor and here we evaluate it by modifying HMR, PARE, and CLIFF. In all cases, training the network to reason about uncertainty helps it learn to more accurately estimate 3D pose. While this was not our goal, the improvement is modest but consistent. Our main motivation is to provide uncertainty estimates for downstream tasks; we demonstrate this in two ways: (1) We use the confidence estimates to bootstrap HPS training. Given unlabelled image data, we take the confident estimates of a POCO-trained regressor as pseudo ground truth. Retraining with this automatically-curated data improves accuracy. (2) We exploit uncertainty in video pose estimation by automatically identifying uncertain frames (e.g. due to occlusion) and inpainting these from confident frames. Code and models will be available for research at https://poco.is.tue.mpg.de.

Learning to predict agent motions with relationship reasoning is important for many applications. In motion prediction tasks, maintaining motion equivariance under Euclidean geometric transformations and invariance of agent interaction is a critical and fundamental principle. However, such equivariance and invariance properties are overlooked by most existing methods. To fill this gap, we propose EqMotion, an efficient equivariant motion prediction model with invariant interaction reasoning. To achieve motion equivariance, we propose an equivariant geometric feature learning module to learn a Euclidean transformable feature through dedicated designs of equivariant operations. To reason agent's interactions, we propose an invariant interaction reasoning module to achieve a more stable interaction modeling. To further promote more comprehensive motion features, we propose an invariant pattern feature learning module to learn an invariant pattern feature, which cooperates with the equivariant geometric feature to enhance network expressiveness. We conduct experiments for the proposed model on four distinct scenarios: particle dynamics, molecule dynamics, human skeleton motion prediction and pedestrian trajectory prediction. Experimental results show that our method is not only generally applicable, but also achieves state-of-the-art prediction performances on all the four tasks, improving by 24.0/30.1/8.6/9.2%. Code is available at https://github.com/MediaBrain-SJTU/EqMotion.

Camera pose estimation is a long-standing computer vision problem that to date often relies on classical methods, such as handcrafted keypoint matching, RANSAC and bundle adjustment. In this paper, we propose to formulate the Structure from Motion (SfM) problem inside a probabilistic diffusion framework, modelling the conditional distribution of camera poses given input images. This novel view of an old problem has several advantages. (i) The nature of the diffusion framework mirrors the iterative procedure of bundle adjustment. (ii) The formulation allows a seamless integration of geometric constraints from epipolar geometry. (iii) It excels in typically difficult scenarios such as sparse views with wide baselines. (iv) The method can predict intrinsics and extrinsics for an arbitrary amount of images. We demonstrate that our method PoseDiffusion significantly improves over the classic SfM pipelines and the learned approaches on two real-world datasets. Finally, it is observed that our method can generalize across datasets without further training. Project page: https://posediffusion.github.io/

In this paper, we introduce an SE(3) diffusion model-based point cloud registration framework for 6D object pose estimation in real-world scenarios. Our approach formulates the 3D registration task as a denoising diffusion process, which progressively refines the pose of the source point cloud to obtain a precise alignment with the model point cloud. Training our framework involves two operations: An SE(3) diffusion process and an SE(3) reverse process. The SE(3) diffusion process gradually perturbs the optimal rigid transformation of a pair of point clouds by continuously injecting noise (perturbation transformation). By contrast, the SE(3) reverse process focuses on learning a denoising network that refines the noisy transformation step-by-step, bringing it closer to the optimal transformation for accurate pose estimation. Unlike standard diffusion models used in linear Euclidean spaces, our diffusion model operates on the SE(3) manifold. This requires exploiting the linear Lie algebra se(3) associated with SE(3) to constrain the transformation transitions during the diffusion and reverse processes. Additionally, to effectively train our denoising network, we derive a registration-specific variational lower bound as the optimization objective for model learning. Furthermore, we show that our denoising network can be constructed with a surrogate registration model, making our approach applicable to different deep registration networks. Extensive experiments demonstrate that our diffusion registration framework presents outstanding pose estimation performance on the real-world TUD-L, LINEMOD, and Occluded-LINEMOD datasets.

Expressive human pose and shape estimation (EHPS) unifies body, hands, and face motion capture with numerous applications. Despite encouraging progress, current state-of-the-art methods focus on training innovative architectural designs on confined datasets. In this work, we investigate the impact of scaling up EHPS towards a family of generalist foundation models. 1) For data scaling, we perform a systematic investigation on 40 EHPS datasets, encompassing a wide range of scenarios that a model trained on any single dataset cannot handle. More importantly, capitalizing on insights obtained from the extensive benchmarking process, we optimize our training scheme and select datasets that lead to a significant leap in EHPS capabilities. Ultimately, we achieve diminishing returns at 10M training instances from diverse data sources. 2) For model scaling, we take advantage of vision transformers (up to ViT-Huge as the backbone) to study the scaling law of model sizes in EHPS. To exclude the influence of algorithmic design, we base our experiments on two minimalist architectures: SMPLer-X, which consists of an intermediate step for hand and face localization, and SMPLest-X, an even simpler version that reduces the network to its bare essentials and highlights significant advances in the capture of articulated hands. With big data and the large model, the foundation models exhibit strong performance across diverse test benchmarks and excellent transferability to even unseen environments. Moreover, our finetuning strategy turns the generalist into specialist models, allowing them to achieve further performance boosts. Notably, our foundation models consistently deliver state-of-the-art results on seven benchmarks such as AGORA, UBody, EgoBody, and our proposed SynHand dataset for comprehensive hand evaluation. (Code is available at: https://github.com/wqyin/SMPLest-X).

Establishing the relationship between 3D structures and the energy states of molecular systems has proven to be a promising approach for learning 3D molecular representations. However, existing methods are limited to modeling the molecular energy states from classical mechanics. This limitation results in a significant oversight of quantum mechanical effects, such as quantized (discrete) energy level structures, which offer a more accurate estimation of molecular energy and can be experimentally measured through energy spectra. In this paper, we propose to utilize the energy spectra to enhance the pre-training of 3D molecular representations (MolSpectra), thereby infusing the knowledge of quantum mechanics into the molecular representations. Specifically, we propose SpecFormer, a multi-spectrum encoder for encoding molecular spectra via masked patch reconstruction. By further aligning outputs from the 3D encoder and spectrum encoder using a contrastive objective, we enhance the 3D encoder's understanding of molecules. Evaluations on public benchmarks reveal that our pre-trained representations surpass existing methods in predicting molecular properties and modeling dynamics.

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.

Creating animatable avatars from static scans requires the modeling of clothing deformations in different poses. Existing learning-based methods typically add pose-dependent deformations upon a minimally-clothed mesh template or a learned implicit template, which have limitations in capturing details or hinder end-to-end learning. In this paper, we revisit point-based solutions and propose to decompose explicit garment-related templates and then add pose-dependent wrinkles to them. In this way, the clothing deformations are disentangled such that the pose-dependent wrinkles can be better learned and applied to unseen poses. Additionally, to tackle the seam artifact issues in recent state-of-the-art point-based methods, we propose to learn point features on a body surface, which establishes a continuous and compact feature space to capture the fine-grained and pose-dependent clothing geometry. To facilitate the research in this field, we also introduce a high-quality scan dataset of humans in real-world clothing. Our approach is validated on two existing datasets and our newly introduced dataset, showing better clothing deformation results in unseen poses. The project page with code and dataset can be found at https://www.liuyebin.com/closet.

The current interacting hand (IH) datasets are relatively simplistic in terms of background and texture, with hand joints being annotated by a machine annotator, which may result in inaccuracies, and the diversity of pose distribution is limited. However, the variability of background, pose distribution, and texture can greatly influence the generalization ability. Therefore, we present a large-scale synthetic dataset RenderIH for interacting hands with accurate and diverse pose annotations. The dataset contains 1M photo-realistic images with varied backgrounds, perspectives, and hand textures. To generate natural and diverse interacting poses, we propose a new pose optimization algorithm. Additionally, for better pose estimation accuracy, we introduce a transformer-based pose estimation network, TransHand, to leverage the correlation between interacting hands and verify the effectiveness of RenderIH in improving results. Our dataset is model-agnostic and can improve more accuracy of any hand pose estimation method in comparison to other real or synthetic datasets. Experiments have shown that pretraining on our synthetic data can significantly decrease the error from 6.76mm to 5.79mm, and our Transhand surpasses contemporary methods. Our dataset and code are available at https://github.com/adwardlee/RenderIH.

Accurate 3D object pose estimation is key to enabling many robotic applications that involve challenging object interactions. In this work, we show that the density field created by a state-of-the-art efficient radiance field reconstruction method is suitable for highly accurate and robust pose estimation for objects with known 3D models, even when they are very small and with challenging reflective surfaces. We present a fully automatic object pose estimation system based on a robot arm with a single wrist-mounted camera, which can scan a scene from scratch, detect and estimate the 6-Degrees of Freedom (DoF) poses of multiple objects within a couple of minutes of operation. Small objects such as bolts and nuts are estimated with accuracy on order of 1mm.

Humans move their hands and bodies together to communicate and solve tasks. Capturing and replicating such coordinated activity is critical for virtual characters that behave realistically. Surprisingly, most methods treat the 3D modeling and tracking of bodies and hands separately. Here we formulate a model of hands and bodies interacting together and fit it to full-body 4D sequences. When scanning or capturing the full body in 3D, hands are small and often partially occluded, making their shape and pose hard to recover. To cope with low-resolution, occlusion, and noise, we develop a new model called MANO (hand Model with Articulated and Non-rigid defOrmations). MANO is learned from around 1000 high-resolution 3D scans of hands of 31 subjects in a wide variety of hand poses. The model is realistic, low-dimensional, captures non-rigid shape changes with pose, is compatible with standard graphics packages, and can fit any human hand. MANO provides a compact mapping from hand poses to pose blend shape corrections and a linear manifold of pose synergies. We attach MANO to a standard parameterized 3D body shape model (SMPL), resulting in a fully articulated body and hand model (SMPL+H). We illustrate SMPL+H by fitting complex, natural, activities of subjects captured with a 4D scanner. The fitting is fully automatic and results in full body models that move naturally with detailed hand motions and a realism not seen before in full body performance capture. The models and data are freely available for research purposes in our website (http://mano.is.tue.mpg.de).

Learning about the three-dimensional world from two-dimensional images is a fundamental problem in computer vision. An ideal neural network architecture for such tasks would leverage the fact that objects can be rotated and translated in three dimensions to make predictions about novel images. However, imposing SO(3)-equivariance on two-dimensional inputs is difficult because the group of three-dimensional rotations does not have a natural action on the two-dimensional plane. Specifically, it is possible that an element of SO(3) will rotate an image out of plane. We show that an algorithm that learns a three-dimensional representation of the world from two dimensional images must satisfy certain geometric consistency properties which we formulate as SO(2)-equivariance constraints. We use the induced and restricted representations of SO(2) on SO(3) to construct and classify architectures which satisfy these geometric consistency constraints. We prove that any architecture which respects said consistency constraints can be realized as an instance of our construction. We show that three previously proposed neural architectures for 3D pose prediction are special cases of our construction. We propose a new algorithm that is a learnable generalization of previously considered methods. We test our architecture on three pose predictions task and achieve SOTA results on both the PASCAL3D+ and SYMSOL pose estimation tasks.

We present Multi-HMR, a strong sigle-shot model for multi-person 3D human mesh recovery from a single RGB image. Predictions encompass the whole body, i.e., including hands and facial expressions, using the SMPL-X parametric model and 3D location in the camera coordinate system. Our model detects people by predicting coarse 2D heatmaps of person locations, using features produced by a standard Vision Transformer (ViT) backbone. It then predicts their whole-body pose, shape and 3D location using a new cross-attention module called the Human Prediction Head (HPH), with one query attending to the entire set of features for each detected person. As direct prediction of fine-grained hands and facial poses in a single shot, i.e., without relying on explicit crops around body parts, is hard to learn from existing data, we introduce CUFFS, the Close-Up Frames of Full-Body Subjects dataset, containing humans close to the camera with diverse hand poses. We show that incorporating it into the training data further enhances predictions, particularly for hands. Multi-HMR also optionally accounts for camera intrinsics, if available, by encoding camera ray directions for each image token. This simple design achieves strong performance on whole-body and body-only benchmarks simultaneously: a ViT-S backbone on 448{times}448 images already yields a fast and competitive model, while larger models and higher resolutions obtain state-of-the-art results.

When applying a pre-trained 2D-to-3D human pose lifting model to a target unseen dataset, large performance degradation is commonly encountered due to domain shift issues. We observe that the degradation is caused by two factors: 1) the large distribution gap over global positions of poses between the source and target datasets due to variant camera parameters and settings, and 2) the deficient diversity of local structures of poses in training. To this end, we combine global adaptation and local generalization in PoseDA, a simple yet effective framework of unsupervised domain adaptation for 3D human pose estimation. Specifically, global adaptation aims to align global positions of poses from the source domain to the target domain with a proposed global position alignment (GPA) module. And local generalization is designed to enhance the diversity of 2D-3D pose mapping with a local pose augmentation (LPA) module. These modules bring significant performance improvement without introducing additional learnable parameters. In addition, we propose local pose augmentation (LPA) to enhance the diversity of 3D poses following an adversarial training scheme consisting of 1) a augmentation generator that generates the parameters of pre-defined pose transformations and 2) an anchor discriminator to ensure the reality and quality of the augmented data. Our approach can be applicable to almost all 2D-3D lifting models. PoseDA achieves 61.3 mm of MPJPE on MPI-INF-3DHP under a cross-dataset evaluation setup, improving upon the previous state-of-the-art method by 10.2\%.

In this paper, we introduce a new large-scale face dataset named VGGFace2. The dataset contains 3.31 million images of 9131 subjects, with an average of 362.6 images for each subject. Images are downloaded from Google Image Search and have large variations in pose, age, illumination, ethnicity and profession (e.g. actors, athletes, politicians). The dataset was collected with three goals in mind: (i) to have both a large number of identities and also a large number of images for each identity; (ii) to cover a large range of pose, age and ethnicity; and (iii) to minimize the label noise. We describe how the dataset was collected, in particular the automated and manual filtering stages to ensure a high accuracy for the images of each identity. To assess face recognition performance using the new dataset, we train ResNet-50 (with and without Squeeze-and-Excitation blocks) Convolutional Neural Networks on VGGFace2, on MS- Celeb-1M, and on their union, and show that training on VGGFace2 leads to improved recognition performance over pose and age. Finally, using the models trained on these datasets, we demonstrate state-of-the-art performance on all the IARPA Janus face recognition benchmarks, e.g. IJB-A, IJB-B and IJB-C, exceeding the previous state-of-the-art by a large margin. Datasets and models are publicly available.

Estimating the 6-DoF pose of a rigid object from a single RGB image is a crucial yet challenging task. Recent studies have shown the great potential of dense correspondence-based solutions, yet improvements are still needed to reach practical deployment. In this paper, we propose a novel pose estimation algorithm named CheckerPose, which improves on three main aspects. Firstly, CheckerPose densely samples 3D keypoints from the surface of the 3D object and finds their 2D correspondences progressively in the 2D image. Compared to previous solutions that conduct dense sampling in the image space, our strategy enables the correspondence searching in a 2D grid (i.e., pixel coordinate). Secondly, for our 3D-to-2D correspondence, we design a compact binary code representation for 2D image locations. This representation not only allows for progressive correspondence refinement but also converts the correspondence regression to a more efficient classification problem. Thirdly, we adopt a graph neural network to explicitly model the interactions among the sampled 3D keypoints, further boosting the reliability and accuracy of the correspondences. Together, these novel components make CheckerPose a strong pose estimation algorithm. When evaluated on the popular Linemod, Linemod-O, and YCB-V object pose estimation benchmarks, CheckerPose clearly boosts the accuracy of correspondence-based methods and achieves state-of-the-art performances. Code is available at https://github.com/RuyiLian/CheckerPose.

The discovery of novel materials and functional molecules can help to solve some of society's most urgent challenges, ranging from efficient energy harvesting and storage to uncovering novel pharmaceutical drug candidates. Traditionally matter engineering -- generally denoted as inverse design -- was based massively on human intuition and high-throughput virtual screening. The last few years have seen the emergence of significant interest in computer-inspired designs based on evolutionary or deep learning methods. The major challenge here is that the standard strings molecular representation SMILES shows substantial weaknesses in that task because large fractions of strings do not correspond to valid molecules. Here, we solve this problem at a fundamental level and introduce SELFIES (SELF-referencIng Embedded Strings), a string-based representation of molecules which is 100\% robust. Every SELFIES string corresponds to a valid molecule, and SELFIES can represent every molecule. SELFIES can be directly applied in arbitrary machine learning models without the adaptation of the models; each of the generated molecule candidates is valid. In our experiments, the model's internal memory stores two orders of magnitude more diverse molecules than a similar test with SMILES. Furthermore, as all molecules are valid, it allows for explanation and interpretation of the internal working of the generative models.

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.

3D pose transfer is a challenging generation task that aims to transfer the pose of a source geometry onto a target geometry with the target identity preserved. Many prior methods require keypoint annotations to find correspondence between the source and target. Current pose transfer methods allow end-to-end correspondence learning but require the desired final output as ground truth for supervision. Unsupervised methods have been proposed for graph convolutional models but they require ground truth correspondence between the source and target inputs. We present a novel self-supervised framework for 3D pose transfer which can be trained in unsupervised, semi-supervised, or fully supervised settings without any correspondence labels. We introduce two contrastive learning constraints in the latent space: a mesh-level loss for disentangling global patterns including pose and identity, and a point-level loss for discriminating local semantics. We demonstrate quantitatively and qualitatively that our method achieves state-of-the-art results in supervised 3D pose transfer, with comparable results in unsupervised and semi-supervised settings. Our method is also generalisable to unseen human and animal data with complex topologies.

Hands are dexterous and highly versatile manipulators that are central to how humans interact with objects and their environment. Consequently, modeling realistic hand-object interactions, including the subtle motion of individual fingers, is critical for applications in computer graphics, computer vision, and mixed reality. Prior work on capturing and modeling humans interacting with objects in 3D focuses on the body and object motion, often ignoring hand pose. In contrast, we introduce GRIP, a learning-based method that takes, as input, the 3D motion of the body and the object, and synthesizes realistic motion for both hands before, during, and after object interaction. As a preliminary step before synthesizing the hand motion, we first use a network, ANet, to denoise the arm motion. Then, we leverage the spatio-temporal relationship between the body and the object to extract two types of novel temporal interaction cues, and use them in a two-stage inference pipeline to generate the hand motion. In the first stage, we introduce a new approach to enforce motion temporal consistency in the latent space (LTC), and generate consistent interaction motions. In the second stage, GRIP generates refined hand poses to avoid hand-object penetrations. Given sequences of noisy body and object motion, GRIP upgrades them to include hand-object interaction. Quantitative experiments and perceptual studies demonstrate that GRIP outperforms baseline methods and generalizes to unseen objects and motions from different motion-capture datasets.

Molecular representation is a foundational element in our understanding of the physical world. Its importance ranges from the fundamentals of chemical reactions to the design of new therapies and materials. Previous molecular machine learning models have employed strings, fingerprints, global features, and simple molecular graphs that are inherently information-sparse representations. However, as the complexity of prediction tasks increases, the molecular representation needs to encode higher fidelity information. This work introduces a novel approach to infusing quantum-chemical-rich information into molecular graphs via stereoelectronic effects. We show that the explicit addition of stereoelectronic interactions significantly improves the performance of molecular machine learning models. Furthermore, stereoelectronics-infused representations can be learned and deployed with a tailored double graph neural network workflow, enabling its application to any downstream molecular machine learning task. Finally, we show that the learned representations allow for facile stereoelectronic evaluation of previously intractable systems, such as entire proteins, opening new avenues of molecular design.

Orientation is a key attribute of objects, crucial for understanding their spatial pose and arrangement in images. However, practical solutions for accurate orientation estimation from a single image remain underexplored. In this work, we introduce Orient Anything, the first expert and foundational model designed to estimate object orientation in a single- and free-view image. Due to the scarcity of labeled data, we propose extracting knowledge from the 3D world. By developing a pipeline to annotate the front face of 3D objects and render images from random views, we collect 2M images with precise orientation annotations. To fully leverage the dataset, we design a robust training objective that models the 3D orientation as probability distributions of three angles and predicts the object orientation by fitting these distributions. Besides, we employ several strategies to improve synthetic-to-real transfer. Our model achieves state-of-the-art orientation estimation accuracy in both rendered and real images and exhibits impressive zero-shot ability in various scenarios. More importantly, our model enhances many applications, such as comprehension and generation of complex spatial concepts and 3D object pose adjustment.

This paper describes recent developments in object specific pose and shape prediction from single images. The main contribution is a new approach to camera pose prediction by self-supervised learning of keypoints corresponding to locations on a category specific deformable shape. We designed a network to generate a proxy ground-truth heatmap from a set of keypoints distributed all over the category-specific mean shape, where each is represented by a unique color on a labeled texture. The proxy ground-truth heatmap is used to train a deep keypoint prediction network, which can be used in online inference. The proposed approach to camera pose prediction show significant improvements when compared with state-of-the-art methods. Our approach to camera pose prediction is used to infer 3D objects from 2D image frames of video sequences online. To train the reconstruction model, it receives only a silhouette mask from a single frame of a video sequence in every training step and a category-specific mean object shape. We conducted experiments using three different datasets representing the bird category: the CUB [51] image dataset, YouTubeVos and the Davis video datasets. The network is trained on the CUB dataset and tested on all three datasets. The online experiments are demonstrated on YouTubeVos and Davis [56] video sequences using a network trained on the CUB training set.

We consider the task of learning to estimate human pose in still images. In order to avoid the high cost of full supervision, we propose to use a diverse data set, which consists of two types of annotations: (i) a small number of images are labeled using the expensive ground-truth pose; and (ii) other images are labeled using the inexpensive action label. As action information helps narrow down the pose of a human, we argue that this approach can help reduce the cost of training without significantly affecting the accuracy. To demonstrate this we design a probabilistic framework that employs two distributions: (i) a conditional distribution to model the uncertainty over the human pose given the image and the action; and (ii) a prediction distribution, which provides the pose of an image without using any action information. We jointly estimate the parameters of the two aforementioned distributions by minimizing their dissimilarity coefficient, as measured by a task-specific loss function. During both training and testing, we only require an efficient sampling strategy for both the aforementioned distributions. This allows us to use deep probabilistic networks that are capable of providing accurate pose estimates for previously unseen images. Using the MPII data set, we show that our approach outperforms baseline methods that either do not use the diverse annotations or rely on pointwise estimates of the pose.

Estimating the pose of an object from a monocular image is an inverse problem fundamental in computer vision. The ill-posed nature of this problem requires incorporating deformation priors to solve it. In practice, many materials do not perceptibly shrink or extend when manipulated, constituting a powerful and well-known prior. Mathematically, this translates to the preservation of the Riemannian metric. Neural networks offer the perfect playground to solve the surface reconstruction problem as they can approximate surfaces with arbitrary precision and allow the computation of differential geometry quantities. This paper presents an approach to inferring continuous deformable surfaces from a sequence of images, which is benchmarked against several techniques and obtains state-of-the-art performance without the need for offline training.

We propose AffineGlue, a method for joint two-view feature matching and robust estimation that reduces the combinatorial complexity of the problem by employing single-point minimal solvers. AffineGlue selects potential matches from one-to-many correspondences to estimate minimal models. Guided matching is then used to find matches consistent with the model, suffering less from the ambiguities of one-to-one matches. Moreover, we derive a new minimal solver for homography estimation, requiring only a single affine correspondence (AC) and a gravity prior. Furthermore, we train a neural network to reject ACs that are unlikely to lead to a good model. AffineGlue is superior to the SOTA on real-world datasets, even when assuming that the gravity direction points downwards. On PhotoTourism, the AUC@10{\deg} score is improved by 6.6 points compared to the SOTA. On ScanNet, AffineGlue makes SuperPoint and SuperGlue achieve similar accuracy as the detector-free LoFTR.

The increasing popularity of exercises including yoga and Pilates has created a greater demand for professional exercise video datasets in the realm of artificial intelligence. In this study, we developed 3DYoga901, which is organized within a three-level label hierarchy. We have expanded the number of poses from an existing state-of-the-art dataset, increasing it from 82 to 90 poses. Our dataset includes meticulously curated RGB yoga pose videos and 3D skeleton sequences. This dataset was created by a dedicated team of six individuals, including yoga instructors. It stands out as one of the most comprehensive open datasets, featuring the largest collection of RGB videos and 3D skeleton sequences among publicly available resources. This contribution has the potential to significantly advance the field of yoga action recognition and pose assessment. Additionally, we conducted experiments to evaluate the practicality of our proposed dataset. We employed three different model variants for benchmarking purposes.