Zun Wang

Yi Wang, Kunchang Li, Yizhuo Li et al.

The foundation models have recently shown excellent performance on a variety of downstream tasks in computer vision. However, most existing vision foundation models simply focus on image-level pretraining and adpation, which are limited for dynamic and complex video-level understanding tasks. To fill the gap, we present general video foundation models, InternVideo, by taking advantage of both generative and discriminative self-supervised video learning. Specifically, InternVideo efficiently explores masked video modeling and video-language contrastive learning as the pretraining objectives, and selectively coordinates video representations of these two complementary frameworks in a learnable manner to boost various video applications. Without bells and whistles, InternVideo achieves state-of-the-art performance on 39 video datasets from extensive tasks including video action recognition/detection, video-language alignment, and open-world video applications. Especially, our methods can obtain 91.1% and 77.2% top-1 accuracy on the challenging Kinetics-400 and Something-Something V2 benchmarks, respectively. All of these results effectively show the generality of our InternVideo for video understanding. The code will be released at https://github.com/OpenGVLab/InternVideo .

Kunchang Li, Yali Wang, Yinan He et al.

With the rapid development of Multi-modal Large Language Models (MLLMs), a number of diagnostic benchmarks have recently emerged to evaluate the comprehension capabilities of these models. However, most benchmarks predominantly assess spatial understanding in the static image tasks, while overlooking temporal understanding in the dynamic video tasks. To alleviate this issue, we introduce a comprehensive Multi-modal Video understanding Benchmark, namely MVBench, which covers 20 challenging video tasks that cannot be effectively solved with a single frame. Specifically, we first introduce a novel static-to-dynamic method to define these temporal-related tasks. By transforming various static tasks into dynamic ones, we enable the systematic generation of video tasks that require a broad spectrum of temporal skills, ranging from perception to cognition. Then, guided by the task definition, we automatically convert public video annotations into multiple-choice QA to evaluate each task. On one hand, such a distinct paradigm allows us to build MVBench efficiently, without much manual intervention. On the other hand, it guarantees evaluation fairness with ground-truth video annotations, avoiding the biased scoring of LLMs. Moreover, we further develop a robust video MLLM baseline, i.e., VideoChat2, by progressive multi-modal training with diverse instruction-tuning data. The extensive results on our MVBench reveal that, the existing MLLMs are far from satisfactory in temporal understanding, while our VideoChat2 largely surpasses these leading models by over 15% on MVBench. All models and data are available at https://github.com/OpenGVLab/Ask-Anything.

Dong An, Hanqing Wang, Wenguan Wang et al.

Vision-language navigation is a task that requires an agent to follow instructions to navigate in environments. It becomes increasingly crucial in the field of embodied AI, with potential applications in autonomous navigation, search and rescue, and human-robot interaction. In this paper, we propose to address a more practical yet challenging counterpart setting - vision-language navigation in continuous environments (VLN-CE). To develop a robust VLN-CE agent, we propose a new navigation framework, ETPNav, which focuses on two critical skills: 1) the capability to abstract environments and generate long-range navigation plans, and 2) the ability of obstacle-avoiding control in continuous environments. ETPNav performs online topological mapping of environments by self-organizing predicted waypoints along a traversed path, without prior environmental experience. It privileges the agent to break down the navigation procedure into high-level planning and low-level control. Concurrently, ETPNav utilizes a transformer-based cross-modal planner to generate navigation plans based on topological maps and instructions. The plan is then performed through an obstacle-avoiding controller that leverages a trial-and-error heuristic to prevent navigation from getting stuck in obstacles. Experimental results demonstrate the effectiveness of the proposed method. ETPNav yields more than 10% and 20% improvements over prior state-of-the-art on R2R-CE and RxR-CE datasets, respectively. Our code is available at https://github.com/MarSaKi/ETPNav.

Guo Chen, Sen Xing, Zhe Chen et al.

In this report, we present our champion solutions to five tracks at Ego4D challenge. We leverage our developed InternVideo, a video foundation model, for five Ego4D tasks, including Moment Queries, Natural Language Queries, Future Hand Prediction, State Change Object Detection, and Short-term Object Interaction Anticipation. InternVideo-Ego4D is an effective paradigm to adapt the strong foundation model to the downstream ego-centric video understanding tasks with simple head designs. In these five tasks, the performance of InternVideo-Ego4D comprehensively surpasses the baseline methods and the champions of CVPR2022, demonstrating the powerful representation ability of InternVideo as a video foundation model. Our code will be released at https://github.com/OpenGVLab/ego4d-eccv2022-solutions

Yicheng Zou, Dongsheng Zhu, Lin Zhu et al.

We introduce Intern-S1-Pro, the first one-trillion-parameter scientific multimodal foundation model. Scaling to this unprecedented size, the model delivers a comprehensive enhancement across both general and scientific domains. Beyond stronger reasoning and image-text understanding capabilities, its intelligence is augmented with advanced agent capabilities. Simultaneously, its scientific expertise has been vastly expanded to master over 100 specialized tasks across critical science fields, including chemistry, materials, life sciences, and earth sciences. Achieving this massive scale is made possible by the robust infrastructure support of XTuner and LMDeploy, which facilitates highly efficient Reinforcement Learning (RL) training at the 1-trillion parameter level while ensuring strict precision consistency between training and inference. By seamlessly integrating these advancements, Intern-S1-Pro further fortifies the fusion of general and specialized intelligence, working as a Specializable Generalist, demonstrating its position in the top tier of open-source models for general capabilities, while outperforming proprietary models in the depth of specialized scientific tasks.

Zun Wang, Jialu Li, Yicong Hong et al.

Recent research in language-guided visual navigation has demonstrated a significant demand for the diversity of traversable environments and the quantity of supervision for training generalizable agents. To tackle the common data scarcity issue in existing vision-and-language navigation datasets, we propose an effective paradigm for generating large-scale data for learning, which applies 1200+ photo-realistic environments from HM3D and Gibson datasets and synthesizes 4.9 million instruction trajectory pairs using fully-accessible resources on the web. Importantly, we investigate the influence of each component in this paradigm on the agent's performance and study how to adequately apply the augmented data to pre-train and fine-tune an agent. Thanks to our large-scale dataset, the performance of an existing agent can be pushed up (+11% absolute with regard to previous SoTA) to a significantly new best of 80% single-run success rate on the R2R test split by simple imitation learning. The long-lasting generalization gap between navigating in seen and unseen environments is also reduced to less than 1% (versus 8% in the previous best method). Moreover, our paradigm also facilitates different models to achieve new state-of-the-art navigation results on CVDN, REVERIE, and R2R in continuous environments.

Yibo Zhao, Zichen Ding, Jiayi Wu et al.

Search agents powered by large language models can autonomously decompose queries, retrieve information, and synthesize answers through multi-step reasoning. However, the rapid growth of training methods has outpaced controlled comparison: existing works differ in retrieval corpora, reward designs, and training protocols, making it unclear what actually drives improvements. We present a controlled empirical study that isolates three under-explored dimensions of search agent training. First, we identify a critical data-coverage issue in the widely used Wikipedia 2018 corpus and show that correcting it alone yields larger gains than the differences between training algorithms. Second, we systematically compare outcome-based and process-based reward methods across three base models, finding that the simplest outcome-based approach achieves competitive or superior performance in most settings, and that process-level credit assignment can over-correct agent behavior. Third, we analyze training data diversity, off-policy data utilization, and search budget scaling, distilling practical guidelines for training effective search agents. Our code is available at https://github.com/YiboZhao624/SearchAgentReview.

Yue Zhang, Zun Wang, Han Lin et al.

Spatial reasoning is a fundamental capability for vision-language models (VLMs) deployed in real-world environments. However, visual observations are inherently limited representations of a 3D world: occlusion can render objects invisible, and perspective can make geometric properties misleading. Despite this, existing spatial reasoning benchmarks typically assume that observations are sufficient and reliable, focusing on whether models produce correct answers rather than whether they recognize when a question cannot be answered and what additional observations would be needed. In this work, we challenge this assumption by constructing a controlled evaluation framework, SpatialUncertain, and introducing two types of observation challenges: (1) occlusion, which hides target information, and (2) perspective ambiguity, which produces misleading visual cues. For each configuration, we design spatial questions that are answerable under clean observations but require abstention under the introduced challenges. We further evaluate whether models can identify which additional viewpoints would resolve perspective ambiguity. Our results across a diverse set of frontier open- and closed-source VLMs reveal two consistent failure modes. First, models are prone to overconfident answering, attempting to solve spatial reasoning tasks even when visual evidence is incomplete or misleading, with average accuracy around 30\% under occlusion and below 10\% under perspective ambiguity. Second, even when additional views are available, some models perform near random chance in identifying which would provide reliable evidence. Together, our findings call for moving beyond answer correctness toward evaluating whether models know when to abstain and how to seek reliable evidence.

Dong An, Zun Wang, Yangguang Li et al.

This report presents the methods of the winning entry of the RxR-Habitat Competition in CVPR 2022. The competition addresses the problem of Vision-and-Language Navigation in Continuous Environments (VLN-CE), which requires an agent to follow step-by-step natural language instructions to reach a target. We present a modular plan-and-control approach for the task. Our model consists of three modules: the candidate waypoints predictor (CWP), the history enhanced planner and the tryout controller. In each decision loop, CWP first predicts a set of candidate waypoints based on depth observations from multiple views. It can reduce the complexity of the action space and facilitate planning. Then, a history-enhanced planner is adopted to select one of the candidate waypoints as the subgoal. The planner additionally encodes historical memory to track the navigation progress, which is especially effective for long-horizon navigation. Finally, we propose a non-parametric heuristic controller named tryout to execute low-level actions to reach the planned subgoal. It is based on the trial-and-error mechanism which can help the agent to avoid obstacles and escape from getting stuck. All three modules work hierarchically until the agent stops. We further take several recent advances of Vision-and-Language Navigation (VLN) to improve the performance such as pretraining based on large-scale synthetic in-domain dataset, environment-level data augmentation and snapshot model ensemble. Our model won the RxR-Habitat Competition 2022, with 48% and 90% relative improvements over existing methods on NDTW and SR metrics respectively.

Shihao Shao, Haoran Geng, Zun Wang et al. · berkeley

Machine Learning Force Fields (MLFFs) are of great importance for chemistry, physics, materials science, and many other related fields. The Clebsch-Gordan Transform (CG transform) effectively encodes many-body interactions and is thus an important building block for many models of MLFFs. However, the permutation-equivariance requirement of MLFFs limits the design space of CG transform, that is, intensive CG transform has to be conducted for each neighboring edge and the operations should be performed in the same manner for all edges. This constraint results in reduced expressiveness of the model while simultaneously increasing computational demands. To overcome this challenge, we first implement the CG transform layer on the permutation-invariant abstract edges generated from real edge information. We show that this approach allows complete freedom in the design of the layer without compromising the crucial symmetry. Developing on this free design space, we further propose group CG transform with sparse path, abstract edges shuffling, and attention enhancer to form a powerful and efficient CG transform layer. Our method, known as FreeCG, achieves state-of-the-art (SOTA) results in force prediction for MD17, rMD17, MD22, and is well extended to property prediction in QM9 datasets with several improvements greater than 15% and the maximum beyond 20%. The extensive real-world applications showcase high practicality. FreeCG introduces a novel paradigm for carrying out efficient and expressive CG transform in future geometric neural network designs. To demonstrate this, the recent SOTA, QuinNet, is also enhanced under our paradigm. Code will be publicly available.

Zun Wang, Han Lin, Jaehong Yoon et al. · allen-ai

Maintaining spatial world consistency over long horizons remains a central challenge for camera-controllable video generation. Existing memory-based approaches often condition generation on globally reconstructed 3D scenes by rendering anchor videos from the reconstructed geometry in the history. However, reconstructing a global 3D scene from multiple views inevitably introduces cross-view misalignment, as pose and depth estimation errors cause the same surfaces to be reconstructed at slightly different 3D locations across views. When fused, these inconsistencies accumulate into noisy geometry that contaminates the conditioning signals and degrades generation quality. We introduce AnchorWeave, a memory-augmented video generation framework that replaces a single misaligned global memory with multiple clean local geometric memories and learns to reconcile their cross-view inconsistencies. To this end, AnchorWeave performs coverage-driven local memory retrieval aligned with the target trajectory and integrates the selected local memories through a multi-anchor weaving controller during generation. Extensive experiments demonstrate that AnchorWeave significantly improves long-term scene consistency while maintaining strong visual quality, with ablation and analysis studies further validating the effectiveness of local geometric conditioning, multi-anchor control, and coverage-driven retrieval.

Yatao Li, Wanling Gao, Lei Wang et al.

AI for science (AI4S) is an emerging research field that aims to enhance the accuracy and speed of scientific computing tasks using machine learning methods. Traditional AI benchmarking methods struggle to adapt to the unique challenges posed by AI4S because they assume data in training, testing, and future real-world queries are independent and identically distributed, while AI4S workloads anticipate out-of-distribution problem instances. This paper investigates the need for a novel approach to effectively benchmark AI for science, using the machine learning force field (MLFF) as a case study. MLFF is a method to accelerate molecular dynamics (MD) simulation with low computational cost and high accuracy. We identify various missed opportunities in scientifically meaningful benchmarking and propose solutions to evaluate MLFF models, specifically in the aspects of sample efficiency, time domain sensitivity, and cross-dataset generalization capabilities. By setting up the problem instantiation similar to the actual scientific applications, more meaningful performance metrics from the benchmark can be achieved. This suite of metrics has demonstrated a better ability to assess a model's performance in real-world scientific applications, in contrast to traditional AI benchmarking methodologies. This work is a component of the SAIBench project, an AI4S benchmarking suite. The project homepage is https://www.computercouncil.org/SAIBench.

Yicong Hong, Zun Wang, Qi Wu et al.

Most existing works in vision-and-language navigation (VLN) focus on either discrete or continuous environments, training agents that cannot generalize across the two. The fundamental difference between the two setups is that discrete navigation assumes prior knowledge of the connectivity graph of the environment, so that the agent can effectively transfer the problem of navigation with low-level controls to jumping from node to node with high-level actions by grounding to an image of a navigable direction. To bridge the discrete-to-continuous gap, we propose a predictor to generate a set of candidate waypoints during navigation, so that agents designed with high-level actions can be transferred to and trained in continuous environments. We refine the connectivity graph of Matterport3D to fit the continuous Habitat-Matterport3D, and train the waypoints predictor with the refined graphs to produce accessible waypoints at each time step. Moreover, we demonstrate that the predicted waypoints can be augmented during training to diversify the views and paths, and therefore enhance agent's generalization ability. Through extensive experiments we show that agents navigating in continuous environments with predicted waypoints perform significantly better than agents using low-level actions, which reduces the absolute discrete-to-continuous gap by 11.76% Success Weighted by Path Length (SPL) for the Cross-Modal Matching Agent and 18.24% SPL for the Recurrent VLN-BERT. Our agents, trained with a simple imitation learning objective, outperform previous methods by a large margin, achieving new state-of-the-art results on the testing environments of the R2R-CE and the RxR-CE datasets.

Zhenyu Wu, Jingjing Xie, Zehao Li et al.

With VLM-powered computer-using agents (CUAs) becoming increasingly capable at graphical user interface (GUI) navigation and manipulation, reliable step-level decision-making has emerged as a key bottleneck for real-world deployment. In long-horizon workflows, errors accumulate quickly and irreversible actions can cause unintended consequences, motivating critic models that assess each action before execution. While critic models offer a promising solution, their effectiveness is hindered by the lack of diverse, high-quality GUI feedback data and public critic benchmarks for step-level evaluation in computer use. To bridge these gaps, we introduce OS-Oracle that makes three core contributions: (1) a scalable data pipeline for synthesizing cross-platform GUI critic data; (2) a two-stage training paradigm combining supervised fine-tuning (SFT) and consistency-preserving group relative policy optimization (CP-GRPO); (3) OS-Critic Bench, a holistic benchmark for evaluating critic model performance across Mobile, Web, and Desktop platforms. Leveraging this framework, we curate a high-quality dataset containing 310k critic samples. The resulting critic model, OS-Oracle-7B, achieves state-of-the-art performance among open-source VLMs on OS-Critic Bench, and surpasses proprietary models on the mobile domain. Furthermore, when serving as a pre-critic, OS-Oracle-7B improves the performance of native GUI agents such as UI-TARS-1.5-7B in OSWorld and AndroidWorld environments. The code is open-sourced at https://github.com/numbmelon/OS-Oracle.

Yue Zhang, Ziqiao Ma, Jialu Li et al.

Vision-and-Language Navigation (VLN) has gained increasing attention over recent years and many approaches have emerged to advance their development. The remarkable achievements of foundation models have shaped the challenges and proposed methods for VLN research. In this survey, we provide a top-down review that adopts a principled framework for embodied planning and reasoning, and emphasizes the current methods and future opportunities leveraging foundation models to address VLN challenges. We hope our in-depth discussions could provide valuable resources and insights: on one hand, to milestone the progress and explore opportunities and potential roles for foundation models in this field, and on the other, to organize different challenges and solutions in VLN to foundation model researchers.

Gengze Zhou, Yicong Hong, Zun Wang et al.

Capitalizing on the remarkable advancements in Large Language Models (LLMs), there is a burgeoning initiative to harness LLMs for instruction following robotic navigation. Such a trend underscores the potential of LLMs to generalize navigational reasoning and diverse language understanding. However, a significant discrepancy in agent performance is observed when integrating LLMs in the Vision-and-Language navigation (VLN) tasks compared to previous downstream specialist models. Furthermore, the inherent capacity of language to interpret and facilitate communication in agent interactions is often underutilized in these integrations. In this work, we strive to bridge the divide between VLN-specialized models and LLM-based navigation paradigms, while maintaining the interpretative prowess of LLMs in generating linguistic navigational reasoning. By aligning visual content in a frozen LLM, we encompass visual observation comprehension for LLMs and exploit a way to incorporate LLMs and navigation policy networks for effective action predictions and navigational reasoning. We demonstrate the data efficiency of the proposed methods and eliminate the gap between LM-based agents and state-of-the-art VLN specialists.

Han Lin, Xichen Pan, Zun Wang et al. · allen-ai

Pixel-space diffusion has recently re-emerged as a strong alternative to latent diffusion, enabling high-quality generation without pretrained autoencoders. However, standard pixel-space diffusion models receive relatively weak semantic supervision and are not explicitly designed to capture high-level visual structure. Recent representation-alignment methods (e.g., REPA) suggest that pretrained visual features can substantially improve diffusion training, and visual co-denoising has emerged as a promising direction for incorporating such features into the generative process. However, existing co-denoising approaches often entangle multiple design choices, making it unclear which design choices are truly essential. Therefore, we present V-Co, a systematic study of visual co-denoising in a unified JiT-based framework. This controlled setting allows us to isolate the ingredients that make visual co-denoising effective. Our study reveals four key ingredients for effective visual co-denoising. First, preserving feature-specific computation while enabling flexible cross-stream interaction motivates a fully dual-stream architecture. Second, effective classifier-free guidance (CFG) requires a structurally defined unconditional prediction. Third, stronger semantic supervision is best provided by a perceptual-drifting hybrid loss. Fourth, stable co-denoising further requires proper cross-stream calibration, which we realize through RMS-based feature rescaling. Together, these findings yield a simple recipe for visual co-denoising. Experiments on ImageNet-256 show that, at comparable model sizes, V-Co outperforms the underlying pixel-space diffusion baseline and strong prior pixel-diffusion methods while using fewer training epochs, offering practical guidance for future representation-aligned generative models.

Yi Wang, Kunchang Li, Xinhao Li et al.

We introduce InternVideo2, a new family of video foundation models (ViFM) that achieve the state-of-the-art results in video recognition, video-text tasks, and video-centric dialogue. Our core design is a progressive training approach that unifies the masked video modeling, crossmodal contrastive learning, and next token prediction, scaling up the video encoder size to 6B parameters. At the data level, we prioritize spatiotemporal consistency by semantically segmenting videos and generating video-audio-speech captions. This improves the alignment between video and text. Through extensive experiments, we validate our designs and demonstrate superior performance on over 60 video and audio tasks. Notably, our model outperforms others on various video-related dialogue and long video understanding benchmarks, highlighting its ability to reason and comprehend longer contexts. Code and models are available at https://github.com/OpenGVLab/InternVideo/tree/main/InternVideo2/.

Yusong Wang, Shaoning Li, Zun Wang et al.

In the technical report, we provide our solution for OGB-LSC 2022 Graph Regression Task. The target of this task is to predict the quantum chemical property, HOMO-LUMO gap for a given molecule on PCQM4Mv2 dataset. In the competition, we designed two kinds of models: Transformer-M-ViSNet which is an geometry-enhanced graph neural network for fully connected molecular graphs and Pretrained-3D-ViSNet which is a pretrained ViSNet by distilling geomeotric information from optimized structures. With an ensemble of 22 models, ViSNet Team achieved the MAE of 0.0723 eV on the test-challenge set, dramatically reducing the error by 39.75% compared with the best method in the last year competition.

Bowen Yang, Kaiming Jin, Zhenyu Wu et al.

While Vision-Language Models (VLMs) have significantly advanced Computer-Using Agents (CUAs), current frameworks struggle with robustness in long-horizon workflows and generalization in novel domains. These limitations stem from a lack of granular control over historical visual context curation and the absence of visual-aware tutorial retrieval. To bridge these gaps, we introduce OS-Symphony, a holistic framework that comprises an Orchestrator coordinating two key innovations for robust automation: (1) a Reflection-Memory Agent that utilizes milestone-driven long-term memory to enable trajectory-level self-correction, effectively mitigating visual context loss in long-horizon tasks; (2) Versatile Tool Agents featuring a Multimodal Searcher that adopts a SeeAct paradigm to navigate a browser-based sandbox to synthesize live, visually aligned tutorials, thereby resolving fidelity issues in unseen scenarios. Experimental results demonstrate that OS-Symphony delivers substantial performance gains across varying model scales, establishing new state-of-the-art results on three online benchmarks, notably achieving 65.84% on OSWorld.

Qizhi Pei, Lijun Wu, Kaiyuan Gao et al.

The integration of biomolecular modeling with natural language (BL) has emerged as a promising interdisciplinary area at the intersection of artificial intelligence, chemistry and biology. This approach leverages the rich, multifaceted descriptions of biomolecules contained within textual data sources to enhance our fundamental understanding and enable downstream computational tasks such as biomolecule property prediction. The fusion of the nuanced narratives expressed through natural language with the structural and functional specifics of biomolecules described via various molecular modeling techniques opens new avenues for comprehensively representing and analyzing biomolecules. By incorporating the contextual language data that surrounds biomolecules into their modeling, BL aims to capture a holistic view encompassing both the symbolic qualities conveyed through language as well as quantitative structural characteristics. In this review, we provide an extensive analysis of recent advancements achieved through cross modeling of biomolecules and natural language. (1) We begin by outlining the technical representations of biomolecules employed, including sequences, 2D graphs, and 3D structures. (2) We then examine in depth the rationale and key objectives underlying effective multi-modal integration of language and molecular data sources. (3) We subsequently survey the practical applications enabled to date in this developing research area. (4) We also compile and summarize the available resources and datasets to facilitate future work. (5) Looking ahead, we identify several promising research directions worthy of further exploration and investment to continue advancing the field. The related resources and contents are updating in \url{https://github.com/QizhiPei/Awesome-Biomolecule-Language-Cross-Modeling}.

Shoubin Yu, Yue Zhang, Zun Wang et al.

Despite rapid progress in Multimodal Large Language Models (MLLMs), visual spatial reasoning remains unreliable when correct answers depend on how a scene would appear under unseen or alternative viewpoints. Recent work addresses this by augmenting reasoning with world models for visual imagination, but questions such as when imagination is actually necessary, how much of it is beneficial, and when it becomes harmful, remain poorly understood. In practice, indiscriminate imagination can increase computation and even degrade performance by introducing misleading evidence. In this work, we present an in-depth analysis of test-time visual imagination as a controllable resource for spatial reasoning. We study when static visual evidence is sufficient, when imagination improves reasoning, and how excessive or unnecessary imagination affects accuracy and efficiency. To support this analysis, we introduce AVIC, an adaptive test-time framework with world models that explicitly reasons about the sufficiency of current visual evidence before selectively invoking and scaling visual imagination. Across spatial reasoning benchmarks (SAT, MMSI) and an embodied navigation benchmark (R2R), our results reveal clear scenarios where imagination is critical, marginal, or detrimental, and show that selective control can match or outperform fixed imagination strategies with substantially fewer world-model calls and language tokens. Overall, our findings highlight the importance of analyzing and controlling test-time imagination for efficient and reliable spatial reasoning.

Zehao Li, Zhenyu Wu, Yibo Zhao et al.

Reinforcement Learning (RL) has the potential to improve the robustness of GUI agents in stochastic environments, yet training is highly sensitive to the quality of the reward function. Existing reward approaches struggle to achieve both scalability and performance. To address this, we propose OS-Themis, a scalable and accurate multi-agent critic framework. Unlike a single judge, OS-Themis decomposes trajectories into verifiable milestones to isolate critical evidence for decision making and employs a review mechanism to strictly audit the evidence chain before making the final verdict. To facilitate evaluation, we further introduce OmniGUIRewardBench (OGRBench), a holistic cross-platform benchmark for GUI outcome rewards, where all evaluated models achieve their best performance under OS-Themis. Extensive experiments on AndroidWorld show that OS-Themis yields a 10.3% improvement when used to support online RL training, and a 6.9% gain when used for trajectory validation and filtering in the self-training loop, highlighting its potential to drive agent evolution.

Erpai Luo, Xinran Wei, Lin Huang et al.

Hamiltonian matrix prediction is pivotal in computational chemistry, serving as the foundation for determining a wide range of molecular properties. While SE(3) equivariant graph neural networks have achieved remarkable success in this domain, their substantial computational cost--driven by high-order tensor product (TP) operations--restricts their scalability to large molecular systems with extensive basis sets. To address this challenge, we introduce SPHNet, an efficient and scalable equivariant network, that incorporates adaptive SParsity into Hamiltonian prediction. SPHNet employs two innovative sparse gates to selectively constrain non-critical interaction combinations, significantly reducing tensor product computations while maintaining accuracy. To optimize the sparse representation, we develop a Three-phase Sparsity Scheduler, ensuring stable convergence and achieving high performance at sparsity rates of up to 70%. Extensive evaluations on QH9 and PubchemQH datasets demonstrate that SPHNet achieves state-of-the-art accuracy while providing up to a 7x speedup over existing models. Beyond Hamiltonian prediction, the proposed sparsification techniques also hold significant potential for improving the efficiency and scalability of other SE(3) equivariant networks, further broadening their applicability and impact. Our code can be found at https://github.com/microsoft/SPHNet.

Xuerui Su, Shufang Xie, Guoqing Liu et al. · microsoft-research

Recently, Large Language Models (LLMs) have rapidly evolved, approaching Artificial General Intelligence (AGI) while benefiting from large-scale reinforcement learning to enhance Human Alignment (HA) and Reasoning. Recent reward-based optimization algorithms, such as Proximal Policy Optimization (PPO) and Group Relative Policy Optimization (GRPO) have achieved significant performance on reasoning tasks, whereas preference-based optimization algorithms such as Direct Preference Optimization (DPO) significantly improve the performance of LLMs on human alignment. However, despite the strong performance of reward-based optimization methods in alignment tasks , they remain vulnerable to reward hacking. Furthermore, preference-based algorithms (such as Online DPO) haven't yet matched the performance of reward-based optimization algorithms (like PPO) on reasoning tasks, making their exploration in this specific area still a worthwhile pursuit. Motivated by these challenges, we propose the Trust Region Preference Approximation (TRPA) algorithm, which integrates rule-based optimization with preference-based optimization for reasoning tasks. As a preference-based algorithm, TRPA naturally eliminates the reward hacking issue. TRPA constructs preference levels using predefined rules, forms corresponding preference pairs, and leverages a novel optimization algorithm for RL training with a theoretical monotonic improvement guarantee. Experimental results demonstrate that TRPA not only achieves competitive performance on reasoning tasks but also exhibits robust stability. The code of this paper are released and updating on https://github.com/XueruiSu/Trust-Region-Preference-Approximation.git.

Yidong Huang, Zun Wang, Han Lin et al.

Generating realistic human motion is a central yet unsolved challenge in video generation. While reinforcement learning (RL)-based post-training has driven recent gains in general video quality, extending it to human motion remains bottlenecked by a reward signal that cannot reliably score motion realism. Existing video rewards primarily rely on 2D perceptual signals, without explicitly modeling the 3D body state, contact, and dynamics underlying articulated human motion, and often assign high scores to videos with floating bodies or physically implausible movements. To address this, we propose PhyMotion, a structured, fine-grained motion reward that grounds recovered 3D human trajectories in a physics simulator and evaluates motion quality along multiple dimensions of physical feasibility. Concretely, we recover SMPL body meshes from generated videos, retarget them onto a humanoid in the MuJoCo physics simulator, and evaluate the resulting motion along three axes: kinematic plausibility, contact and balance consistency, and dynamic feasibility. Each component provides a continuous and interpretable signal tied to a specific aspect of motion quality, allowing the reward to capture which aspects of motion are physically correct or violated. Experiments show that PhyMotion achieves stronger correlation with human judgments than existing reward formulations. These gains carry over to RL-based post-training, where optimizing PhyMotion leads to larger and more consistent improvements than optimizing existing rewards, improving motion realism across both autoregressive and bidirectional video generators under both automatic metrics and blind human evaluation (+68 Elo gain). Ablations show that the three axes provide complementary supervision signals, while the reward preserves overall video generation quality with only modest training overhead.

Zun Wang, Chang Liu, Nianlong Zou et al.

In this study, we introduce a unified neural network architecture, the Deep Equilibrium Density Functional Theory Hamiltonian (DEQH) model, which incorporates Deep Equilibrium Models (DEQs) for predicting Density Functional Theory (DFT) Hamiltonians. The DEQH model inherently captures the self-consistency nature of Hamiltonian, a critical aspect often overlooked by traditional machine learning approaches for Hamiltonian prediction. By employing DEQ within our model architecture, we circumvent the need for DFT calculations during the training phase to introduce the Hamiltonian's self-consistency, thus addressing computational bottlenecks associated with large or complex systems. We propose a versatile framework that combines DEQ with off-the-shelf machine learning models for predicting Hamiltonians. When benchmarked on the MD17 and QH9 datasets, DEQHNet, an instantiation of the DEQH framework, has demonstrated a significant improvement in prediction accuracy. Beyond a predictor, the DEQH model is a Hamiltonian solver, in the sense that it uses the fixed-point solving capability of the deep equilibrium model to iteratively solve for the Hamiltonian. Ablation studies of DEQHNet further elucidate the network's effectiveness, offering insights into the potential of DEQ-integrated networks for Hamiltonian learning. We open source our implementation at https://github.com/Zun-Wang/DEQHNet.

Yingce Xia, Peiran Jin, Shufang Xie et al. · microsoft-research

Foundation models have revolutionized natural language processing and artificial intelligence, significantly enhancing how machines comprehend and generate human languages. Inspired by the success of these foundation models, researchers have developed foundation models for individual scientific domains, including small molecules, materials, proteins, DNA, RNA and even cells. However, these models are typically trained in isolation, lacking the ability to integrate across different scientific domains. Recognizing that entities within these domains can all be represented as sequences, which together form the "language of nature", we introduce Nature Language Model (NatureLM), a sequence-based science foundation model designed for scientific discovery. Pre-trained with data from multiple scientific domains, NatureLM offers a unified, versatile model that enables various applications including: (i) generating and optimizing small molecules, proteins, RNA, and materials using text instructions; (ii) cross-domain generation/design, such as protein-to-molecule and protein-to-RNA generation; and (iii) top performance across different domains, matching or surpassing state-of-the-art specialist models. NatureLM offers a promising generalist approach for various scientific tasks, including drug discovery (hit generation/optimization, ADMET optimization, synthesis), novel material design, and the development of therapeutic proteins or nucleotides. We have developed NatureLM models in different sizes (1 billion, 8 billion, and 46.7 billion parameters) and observed a clear improvement in performance as the model size increases.

Mingqian Ma, Guoqing Liu, Chuan Cao et al. · microsoft-research

Advances in natural language processing and large language models have sparked growing interest in modeling DNA, often referred to as the "language of life". However, DNA modeling poses unique challenges. First, it requires the ability to process ultra-long DNA sequences while preserving single-nucleotide resolution, as individual nucleotides play a critical role in DNA function. Second, success in this domain requires excelling at both generative and understanding tasks: generative tasks hold potential for therapeutic and industrial applications, while understanding tasks provide crucial insights into biological mechanisms and diseases. To address these challenges, we propose HybriDNA, a decoder-only DNA language model that incorporates a hybrid Transformer-Mamba2 architecture, seamlessly integrating the strengths of attention mechanisms with selective state-space models. This hybrid design enables HybriDNA to efficiently process DNA sequences up to 131kb in length with single-nucleotide resolution. HybriDNA achieves state-of-the-art performance across 33 DNA understanding datasets curated from the BEND, GUE, and LRB benchmarks, and demonstrates exceptional capability in generating synthetic cis-regulatory elements (CREs) with desired properties. Furthermore, we show that HybriDNA adheres to expected scaling laws, with performance improving consistently as the model scales from 300M to 3B and 7B parameters. These findings underscore HybriDNA's versatility and its potential to advance DNA research and applications, paving the way for innovations in understanding and engineering the "language of life".

Yunyang Li, Zaishuo Xia, Lin Huang et al.

Density Functional Theory (DFT) is a pivotal method within quantum chemistry and materials science, with its core involving the construction and solution of the Kohn-Sham Hamiltonian. Despite its importance, the application of DFT is frequently limited by the substantial computational resources required to construct the Kohn-Sham Hamiltonian. In response to these limitations, current research has employed deep-learning models to efficiently predict molecular and solid Hamiltonians, with roto-translational symmetries encoded in their neural networks. However, the scalability of prior models may be problematic when applied to large molecules, resulting in non-physical predictions of ground-state properties. In this study, we generate a substantially larger training set (PubChemQH) than used previously and use it to create a scalable model for DFT calculations with physical accuracy. For our model, we introduce a loss function derived from physical principles, which we call Wavefunction Alignment Loss (WALoss). WALoss involves performing a basis change on the predicted Hamiltonian to align it with the observed one; thus, the resulting differences can serve as a surrogate for orbital energy differences, allowing models to make better predictions for molecular orbitals and total energies than previously possible. WALoss also substantially accelerates self-consistent-field (SCF) DFT calculations. Here, we show it achieves a reduction in total energy prediction error by a factor of 1347 and an SCF calculation speed-up by a factor of 18%. These substantial improvements set new benchmarks for achieving accurate and applicable predictions in larger molecular systems.

Zun Wang, Jialu Li, Yicong Hong et al.

Creating high-quality data for training robust language-instructed agents is a long-lasting challenge in embodied AI. In this paper, we introduce a Self-Refining Data Flywheel (SRDF) that generates high-quality and large-scale navigational instruction-trajectory pairs by iteratively refining the data pool through the collaboration between two models, the instruction generator and the navigator, without any human-in-the-loop annotation. Specifically, SRDF starts with using a base generator to create an initial data pool for training a base navigator, followed by applying the trained navigator to filter the data pool. This leads to higher-fidelity data to train a better generator, which can, in turn, produce higher-quality data for training the next-round navigator. Such a flywheel establishes a data self-refining process, yielding a continuously improved and highly effective dataset for large-scale language-guided navigation learning. Our experiments demonstrate that after several flywheel rounds, the navigator elevates the performance boundary from 70% to 78% SPL on the classic R2R test set, surpassing human performance (76%) for the first time. Meanwhile, this process results in a superior generator, evidenced by a SPICE increase from 23.5 to 26.2, better than all previous VLN instruction generation methods. Finally, we demonstrate the scalability of our method through increasing environment and instruction diversity, and the generalization ability of our pre-trained navigator across various downstream navigation tasks, surpassing state-of-the-art methods by a large margin in all cases.

Gongbo Zhang, Yanting Li, Renqian Luo et al. · microsoft-research

Function in natural systems arises from one-dimensional sequences forming three-dimensional structures with specific properties. However, current generative models suffer from critical limitations: training objectives seldom target function directly, discrete sequences and continuous coordinates are optimized in isolation, and conformational ensembles are under-modeled. We present UniGenX, a unified generative foundation model that addresses these gaps by co-generating sequences and coordinates under direct functional and property objectives across proteins, molecules, and materials. UniGenX represents heterogeneous inputs as a mixed stream of symbolic and numeric tokens, where a decoder-only autoregressive transformer provides global context and a conditional diffusion head generates numeric fields steered by task-specific tokens. Besides the new high SOTAs on structure prediction tasks, the model demonstrates state-of-the-art or competitive performance for the function-aware generation across domains: in materials, it achieves "conflicted" multi-property conditional generation, yielding 436 crystal candidates meeting triple constraints, including 11 with novel compositions; in chemistry, it sets new benchmarks on five property targets and conformer ensemble generation on GEOM; and in biology, it improves success in modeling protein induced fit (RMSD < 2 Å) by over 23-fold and enhances EC-conditioned enzyme design. Ablation studies and cross-domain transfer substantiate the benefits of joint discrete-continuous training, establishing UniGenX as a significant advance from prediction to controllable, function-aware generation.

Yunyang Li, Lin Huang, Zhihao Ding et al.

Equivariant Graph Neural Networks (EGNNs) have demonstrated significant success in modeling microscale systems, including those in chemistry, biology and materials science. However, EGNNs face substantial computational challenges due to the high cost of constructing edge features via spherical tensor products, making them impractical for large-scale systems. To address this limitation, we introduce E2Former, an equivariant and efficient transformer architecture that incorporates the Wigner $6j$ convolution (Wigner $6j$ Conv). By shifting the computational burden from edges to nodes, the Wigner $6j$ Conv reduces the complexity from $O(|\mathcal{E}|)$ to $ O(| \mathcal{V}|)$ while preserving both the model's expressive power and rotational equivariance. We show that this approach achieves a 7x-30x speedup compared to conventional $\mathrm{SO}(3)$ convolutions. Furthermore, our empirical results demonstrate that the derived E2Former mitigates the computational challenges of existing approaches without compromising the ability to capture detailed geometric information. This development could suggest a promising direction for scalable and efficient molecular modeling.

Gengze Zhou, Yicong Hong, Zun Wang et al.

The academic field of learning instruction-guided visual navigation can be generally categorized into high-level category-specific search and low-level language-guided navigation, depending on the granularity of language instruction, in which the former emphasizes the exploration process, while the latter concentrates on following detailed textual commands. Despite the differing focuses of these tasks, the underlying requirements of interpreting instructions, comprehending the surroundings, and inferring action decisions remain consistent. This paper consolidates diverse navigation tasks into a unified and generic framework -- we investigate the core difficulties of sharing general knowledge and exploiting task-specific capabilities in learning navigation and propose a novel State-Adaptive Mixture of Experts (SAME) model that effectively enables an agent to infer decisions based on different-granularity language and dynamic observations. Powered by SAME, we present a versatile agent capable of addressing seven navigation tasks simultaneously that outperforms or achieves highly comparable performance to task-specific agents.

Kaiyuan Gao, Yusong Wang, Haoxiang Guan et al.

The application of language models (LMs) to molecular structure generation using line notations such as SMILES and SELFIES has been well-established in the field of cheminformatics. However, extending these models to generate 3D molecular structures presents significant challenges. Two primary obstacles emerge: (1) the difficulty in designing a 3D line notation that ensures SE(3)-invariant atomic coordinates, and (2) the non-trivial task of tokenizing continuous coordinates for use in LMs, which inherently require discrete inputs. To address these challenges, we propose Mol-StrucTok, a novel method for tokenizing 3D molecular structures. Our approach comprises two key innovations: (1) We design a line notation for 3D molecules by extracting local atomic coordinates in a spherical coordinate system. This notation builds upon existing 2D line notations and remains agnostic to their specific forms, ensuring compatibility with various molecular representation schemes. (2) We employ a Vector Quantized Variational Autoencoder (VQ-VAE) to tokenize these coordinates, treating them as generation descriptors. To further enhance the representation, we incorporate neighborhood bond lengths and bond angles as understanding descriptors. Leveraging this tokenization framework, we train a GPT-2 style model for 3D molecular generation tasks. Results demonstrate strong performance with significantly faster generation speeds and competitive chemical stability compared to previous methods. Further, by integrating our learned discrete representations into Graphormer model for property prediction on QM9 dataset, Mol-StrucTok reveals consistent improvements across various molecular properties, underscoring the versatility and robustness of our approach.

Zun Wang, Jaemin Cho, Jialu Li et al. · allen-ai

Recent approaches on 3D camera control in video diffusion models (VDMs) often create anchor videos to guide diffusion models as a structured prior by rendering from estimated point clouds following annotated camera trajectories. However, errors inherent in point cloud estimation often lead to inaccurate anchor videos. Moreover, the requirement for extensive camera trajectory annotations further increases resource demands. To address these limitations, we introduce EPiC, an efficient and precise camera control learning framework that automatically constructs high-quality anchor videos without expensive camera trajectory annotations. Concretely, we create highly precise anchor videos for training by masking source videos based on first-frame visibility. This approach ensures high alignment, eliminates the need for camera trajectory annotations, and thus can be readily applied to any in-the-wild video to generate image-to-video (I2V) training pairs. Furthermore, we introduce Anchor-ControlNet, a lightweight conditioning module that integrates anchor video guidance in visible regions to pretrained VDMs, with less than 1% of backbone model parameters. By combining the proposed anchor video data and ControlNet module, EPiC achieves efficient training with substantially fewer parameters, training steps, and less data, without requiring modifications to the diffusion model backbone typically needed to mitigate rendering misalignments. Although being trained on masking-based anchor videos, our method generalizes robustly to anchor videos made with point clouds during inference, enabling precise 3D-informed camera control. EPiC achieves SOTA performance on RealEstate10K and MiraData for I2V camera control task, demonstrating precise and robust camera control ability both quantitatively and qualitatively. Notably, EPiC also exhibits strong zero-shot generalization to video-to-video scenarios.

Zun Wang, Jialu Li, Han Lin et al.

Storytelling video generation (SVG) aims to produce coherent and visually rich multi-scene videos that follow a structured narrative. Existing methods primarily employ LLM for high-level planning to decompose a story into scene-level descriptions, which are then independently generated and stitched together. However, these approaches struggle with generating high-quality videos aligned with the complex single-scene description, as visualizing such complex description involves coherent composition of multiple characters and events, complex motion synthesis and multi-character customization. To address these challenges, we propose DREAMRUNNER, a novel story-to-video generation method: First, we structure the input script using a large language model (LLM) to facilitate both coarse-grained scene planning as well as fine-grained object-level layout planning. Next, DREAMRUNNER presents retrieval-augmented test-time adaptation to capture target motion priors for objects in each scene, supporting diverse motion customization based on retrieved videos, thus facilitating the generation of new videos with complex, scripted motions. Lastly, we propose a novel spatial-temporal region-based 3D attention and prior injection module SR3AI for fine-grained object-motion binding and frame-by-frame spatial-temporal semantic control. We compare DREAMRUNNER with various SVG baselines, demonstrating state-of-the-art performance in character consistency, text alignment, and smooth transitions. Additionally, DREAMRUNNER exhibits strong fine-grained condition-following ability in compositional text-to-video generation, significantly outperforming baselines on T2V-ComBench. Finally, we validate DREAMRUNNER's robust ability to generate multi-object interactions with qualitative examples.

Yue Zhang, Zun Wang, Han Lin et al.

Despite recent progress in 3D-LLMs, they remain limited in accurately grounding language to visual and spatial elements in 3D environments. This limitation stems in part from training data that focuses on language reasoning rather than spatial understanding due to scarce 3D resources, leaving inherent grounding biases unresolved. To address this, we propose 3D scene editing as a key mechanism to generate precise visual counterfactuals that mitigate these biases through fine-grained spatial manipulation, without requiring costly scene reconstruction or large-scale 3D data collection. Furthermore, to make these edits targeted and directly address the specific weaknesses of the model, we introduce DEER-3D, an error-driven framework following a structured "Decompose, Diagnostic Evaluation, Edit, and Re-train" workflow, rather than broadly or randomly augmenting data as in conventional approaches. Specifically, upon identifying a grounding failure of the 3D-LLM, our framework first diagnoses the exact predicate-level error (e.g., attribute or spatial relation). It then executes minimal, predicate-aligned 3D scene edits, such as recoloring or repositioning, to produce targeted counterfactual supervision for iterative model fine-tuning, significantly enhancing grounding accuracy. We evaluate our editing pipeline across multiple benchmarks for 3D grounding and scene understanding tasks, consistently demonstrating improvements across all evaluated datasets through iterative refinement. DEER-3D underscores the effectiveness of targeted, error-driven scene editing in bridging linguistic reasoning capabilities with spatial grounding in 3D LLMs.

Yidong Huang, Zun Wang, Han Lin et al.

Recent video generation approaches increasingly rely on planning intermediate control signals such as object trajectories to improve temporal coherence and motion fidelity. However, these methods mostly employ single-shot plans that are typically limited to simple motions, or iterative refinement which requires multiple calls to the video generator, incuring high computational cost. To overcome these limitations, we propose SketchVerify, a training-free, sketch-verification-based planning framework that improves motion planning quality with more dynamically coherent trajectories (i.e., physically plausible and instruction-consistent motions) prior to full video generation by introducing a test-time sampling and verification loop. Given a prompt and a reference image, our method predicts multiple candidate motion plans and ranks them using a vision-language verifier that jointly evaluates semantic alignment with the instruction and physical plausibility. To efficiently score candidate motion plans, we render each trajectory as a lightweight video sketch by compositing objects over a static background, which bypasses the need for expensive, repeated diffusion-based synthesis while achieving comparable performance. We iteratively refine the motion plan until a satisfactory one is identified, which is then passed to the trajectory-conditioned generator for final synthesis. Experiments on WorldModelBench and PhyWorldBench demonstrate that our method significantly improves motion quality, physical realism, and long-term consistency compared to competitive baselines while being substantially more efficient. Our ablation study further shows that scaling up the number of trajectory candidates consistently enhances overall performance.

Yue Zhang, Tianyi Ma, Zun Wang et al.

Integrating large language models (LLMs) into embodied AI models is becoming increasingly prevalent. However, existing zero-shot LLM-based Vision-and-Language Navigation (VLN) agents either encode images as textual scene descriptions, potentially oversimplifying visual details, or process raw image inputs, which can fail to capture abstract semantics required for high-level reasoning. In this paper, we improve the navigation agent's contextual understanding by incorporating textual descriptions from multiple perspectives that facilitate analogical reasoning across images. By leveraging text-based analogical reasoning, the agent enhances its global scene understanding and spatial reasoning, leading to more accurate action decisions. We evaluate our approach on the R2R dataset, where our experiments demonstrate significant improvements in navigation performance.

Songze Li, Zun Wang, Gengze Zhou et al.

Goal-oriented language-guided navigation requires robust exploration capabilities for agents to navigate to specified goals in unknown environments without step-by-step instructions. Existing methods tend to exclusively utilize shortest-path trajectories, lacking effective exploration priors for training navigation agents. To address the above challenges, we present SID, a goal-oriented language-guided navigation learning approach with Self-Improving Demonstrations. Specifically, SID learns an initial agent on the shortest-path data sampled from environments and then leverages this agent to generate novel exploration trajectories. The novel rollouts provide demonstrations with stronger exploration strategies to train a better agent, which in turn produces higher-quality agent demonstrations for the next round of training. We show that this iterative self-improving pipeline readily scales to new environments, and the resulting demonstrations can be transferred across a variety of language-guided navigation tasks, elevating the performance ceiling in diverse goal-oriented navigation tasks. Extensive experiments demonstrate that SID significantly boosts the exploration capabilities and generalization of navigation agents. The resulting agent achieves new state-of-the-art performance on goal-oriented language-guided navigation tasks, including REVERIE, SOON, notably achieving a 50.9% success rate on the unseen validation splits of SOON, surpassing the prior leading approaches by a margin of 13.9%.

Xuerui Su, Liya Guo, Yue Wang et al.

Inference scaling further accelerates Large Language Models (LLMs) toward Artificial General Intelligence (AGI), with large-scale Reinforcement Learning (RL) to unleash long Chain-of-Thought reasoning. Most contemporary reasoning approaches usually rely on handcrafted rule-based reward functions. However, the tarde-offs of exploration and exploitation in RL algorithms involves multiple complex considerations, and the theoretical and empirical impacts of manually designed reward functions remain insufficiently explored. In this paper, we propose Decoupled Group Reward Optimization (DGRO), a general RL algorithm for LLM reasoning. On the one hand, DGRO decouples the traditional regularization coefficient into two independent hyperparameters: one scales the policy gradient term, and the other regulates the distance from the sampling policy. This decoupling not only enables precise control over balancing exploration and exploitation, but also can be seamlessly extended to Online Policy Mirror Descent (OPMD) algorithms in Kimi k1.5 and Direct Reward Optimization. On the other hand, we observe that reward variance significantly affects both convergence speed and final model performance. We conduct both theoretical analysis and extensive empirical validation to assess DGRO, including a detailed ablation study that investigates its performance and optimization dynamics. Experimental results show that DGRO achieves state-of-the-art performance on the Logic dataset with an average accuracy of 96.9\%, and demonstrates strong generalization across mathematical benchmarks.

Liya Guo, Zun Wang, Chang Liu et al.

The ensemble average of physical properties of molecules is closely related to the distribution of molecular conformations, and sampling such distributions is a fundamental challenge in physics and chemistry. Traditional methods like molecular dynamics (MD) simulations and Markov chain Monte Carlo (MCMC) sampling are commonly used but can be time-consuming and costly. Recently, diffusion models have emerged as efficient alternatives by learning the distribution of training data. Obtaining an unbiased target distribution is still an expensive task, primarily because it requires satisfying ergodicity. To tackle these challenges, we propose Potential Score Matching (PSM), an approach that utilizes the potential energy gradient to guide generative models. PSM does not require exact energy functions and can debias sample distributions even when trained on limited and biased data. Our method outperforms existing state-of-the-art (SOTA) models on the Lennard-Jones (LJ) potential, a commonly used toy model. Furthermore, we extend the evaluation of PSM to high-dimensional problems using the MD17 and MD22 datasets. The results demonstrate that molecular distributions generated by PSM more closely approximate the Boltzmann distribution compared to traditional diffusion models.

He Zhang, Chang Liu, Zun Wang et al.

Predicting the mean-field Hamiltonian matrix in density functional theory is a fundamental formulation to leverage machine learning for solving molecular science problems. Yet, its applicability is limited by insufficient labeled data for training. In this work, we highlight that Hamiltonian prediction possesses a self-consistency principle, based on which we propose self-consistency training, an exact training method that does not require labeled data. It distinguishes the task from predicting other molecular properties by the following benefits: (1) it enables the model to be trained on a large amount of unlabeled data, hence addresses the data scarcity challenge and enhances generalization; (2) it is more efficient than running DFT to generate labels for supervised training, since it amortizes DFT calculation over a set of queries. We empirically demonstrate the better generalization in data-scarce and out-of-distribution scenarios, and the better efficiency over DFT labeling. These benefits push forward the applicability of Hamiltonian prediction to an ever-larger scale.

Zun Wang, Chong Wang, Sibo Zhao et al.

With many frameworks based on message passing neural networks proposed to predict molecular and bulk properties, machine learning methods have tremendously shifted the paradigms of computational sciences underpinning physics, material science, chemistry, and biology. While existing machine learning models have yielded superior performances in many occasions, most of them model and process molecular systems in terms of homogeneous graph, which severely limits the expressive power for representing diverse interactions. In practice, graph data with multiple node and edge types is ubiquitous and more appropriate for molecular systems. Thus, we propose the heterogeneous relational message passing network (HermNet), an end-to-end heterogeneous graph neural networks, to efficiently express multiple interactions in a single model with {\it ab initio} accuracy. HermNet performs impressively against many top-performing models on both molecular and extended systems. Specifically, HermNet outperforms other tested models in nearly 75\%, 83\% and 94\% of tasks on MD17, QM9 and extended systems datasets, respectively. Finally, we elucidate how the design of HermNet is compatible with quantum mechanics from the perspective of the density functional theory. Besides, HermNet is a universal framework, whose sub-networks could be replaced by other advanced models.

Zun Wang, Chong Wang, Sibo Zhao et al.

Molecular dynamics is a powerful simulation tool to explore material properties. Most of the realistic material systems are too large to be simulated with first-principles molecular dynamics. Classical molecular dynamics has lower computational cost but requires accurate force fields to achieve chemical accuracy. In this work, we develop a symmetry-adapted graph neural networks framework, named molecular dynamics graph neural networks (MDGNN), to construct force fields automatically for molecular dynamics simulations for both molecules and crystals. This architecture consistently preserves the translation, rotation and permutation invariance in the simulations. We propose a new feature engineering method including higher order contributions and show that MDGNN accurately reproduces the results of both classical and first-principles molecular dynamics. We also demonstrate that force fields constructed by the model has good transferability. Therefore, MDGNN provides an efficient and promising option for molecular dynamics simulations of large scale systems with high accuracy.