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Applications · Chemistry and Drug Discovery

Diya Zhang, Mengwei Sun, Xingdan Wang, Cheng Liang, Qiaozhen Meng, Shiqiang Ma, Fei Guo

Accurately modeling the target-drug complex at atom level presents a significant challenge in the computer-aided drug design. Traditional methods that rely solely on rigid transformations often fail to capture the adaptive interactions between targets and drugs, particularly during substantial conformational changes in targets upon ligand binding, which becomes especially critical when learning target-drug interactions in drug design. Accurately modeling these changes is crucial for understanding target-drug interactions and improving drug efficacy. To address these challenges, we introduce DynaPhArM, an SE(3)-Equivariant Transformer model specifically designed to capture adaptive alterations occurring within target-drug interactions. DynaPhArM utilizes the cooperative scalar-vector representation, drug-specific embeddings, and a diffusion process to effectively model the evolving dynamics of interactions between targets and drugs. Furthermore, we integrate physical information and energetic principles that maintain essential geometric constraints, such as bond lengths, bond angles, van der Waals forces (vdW), within a multi-task learning (MTL) framework to enhance accuracy. Experimental results demonstrate that DynaPhArM achieves state-of-the-art performance with an overall root mean square deviation (RMSD) of 2.01 Å and a sc-RMSD of 0.29 Å while exhibiting higher success rates compared to existing methodologies. Additionally, DynaPhArM shows promise in enhancing drug specificity, thereby simulating how targets adapt to various drugs through precise modeling of atomic-level interactions and conformational flexibility.

Computer Vision · Vision Models & Multimodal

Guanlin (Frank) Wu, Boyan Su, Yang Zhao, Pu Wang, Yichen Lin, Hao Frank Yang

How to integrate and verify spatial intelligence in foundation models remains an open challenge. Current practice often proxies Visual-Spatial Intelligence (VSI) with purely textual prompts and VQA-style scoring, which obscures geometry, invites linguistic shortcuts, and weakens attribution to genuinely spatial skills. We introduce Spatial Intelligence Grid (SIG): a structured, grid-based schema that explicitly encodes object layouts, inter-object relations, and physically grounded priors. As a complementary channel to text, SIG provides a faithful, compositional representation of scene structure for foundation-model reasoning. Building on SIG, we derive SIG-informed evaluation metrics that quantify a model’s intrinsic VSI, which separates spatial capability from language priors. In few-shot in-context learning with state-of-the-art multimodal LLMs (e.g. GPT- and Gemini-family models), SIG yields consistently larger, more stable, and more comprehensive gains across all VSI metrics compared to VQA-only representations, indicating its promise as a data-labeling and training schema for learning VSI. We also release SIGBench, a benchmark of 1.4K driving frames annotated with ground-truth SIG labels and human gaze traces, supporting both grid-based machine VSI tasks and attention-driven, human-like VSI tasks in autonomous-driving scenarios.

Applications · Robotics

Atharva Gundawar, Som Sagar, Ransalu Senanayake

Vision-Language Models (VLMs) are increasingly pivotal for generalist robot manipulation, enabling tasks such as physical reasoning, policy generation, and failure detection. However, their proficiency in these high-level applications often assumes a deep understanding of low-level physical prerequisites, a capability that is largely unverified. To perform actions reliably, robots must comprehend intrinsic object properties (e.g., material, weight), action affordances (e.g., graspable, stackable), and physical constraints (e.g., stability, reachability, or an object's state like being closed). Despite their ubiquitous use in manipulation, we argue that off-the-shelf VLMs may lack this granular, physically-grounded understanding, as these specific prerequisites are often overlooked during training. Addressing this critical gap, we introduce PAC Bench, a comprehensive benchmark designed to systematically evaluate VLMs on their understanding of these core Properties, Affordances, and Constraints (PAC) from a task executability perspective. PAC Bench features a diverse dataset with more than 30,000 annotations, comprising 673 real-world images (115 object classes, 15 property types, 1–3 affordances defined per object class), 100 real-world humanoid view scenarios, and 120 unique simulated constraint scenarios across four tasks. Our evaluations reveal significant gaps in the ability of VLMs to grasp fundamental physical concepts, underscoring their current limitations for reliable robot manipulation and pointing to key areas that require targeted research. PAC Bench also serves as a standardized benchmark for rigorously evaluating the physical reasoning capabilities of VLMs guiding the development of more robust and physically grounded models for robot manipulation.

Applications · Chemistry and Drug Discovery

Yanqiao Zhu, Yidan Shi, Yuanzhou Chen, Fang Sun, Yizhou Sun, Wei Wang

Molecular representation learning has emerged as a promising approach for modeling molecules with deep learning in chemistry and beyond. While 3D geometric models effectively capture molecular structure, they typically process single static conformers, overlooking the inherent flexibility and dynamics of molecules. In reality, many molecular properties depend on distributions of thermodynamically accessible conformations rather than single structures. Recent works show that learning from conformer ensembles can improve molecular representations, but existing approaches either produce unphysical structures through averaging or require restrictive molecular alignment. In this paper, we propose SymmetryPreserving Conformer Ensemble networks (SPiCE), which introduces two key innovations: (1) geometric mixture-of-experts for selective processing of scalar and vector features, and (2) hierarchical ensemble encoding that combines ensemblelevel representation with cross-conformer integration. Crucially, SPiCE ensures physically meaningful representations by maintaining joint equivariance to geometric transformations of individual conformers and conformer permutations. Extensive experiments demonstrate that SPiCE consistently outperforms existing conformer ensemble methods and state-of-the-art structural aggregation models across quantum mechanical and biological property prediction tasks.

Computer Vision · Everything Else

shengchuan gao, Shuo Wang, Yabiao Wang, Ran Yi

This work tackles a challenging problem: stochastic human motion prediction (SHMP), which aims to forecast diverse and physically plausible future pose sequences based on a short history of observed motion. While autoregressive sequence models have excelled in related generation tasks, their reliance on vector‐quantized tokenization limits motion fidelity and training stability. To overcome these drawbacks, we introduce \textbf{WaveAR}, a novel AR based framework which is the first successful application of a continuous autoregressive generation paradigm to HMP to our best knowledge. WaveAR consists of two stages. In the first stage, a lightweight Spatio‐Temporal VAE (ST-VAE) compresses the raw 3D-joint sequence into a downsampled latent token stream, providing a compact yet expressive foundation. In the second stage, we apply masked autoregressive prediction directly in this continuous latent space, conditioning on both unmasked latents and multi‐scale spectral cues extracted via a 2D discrete wavelet transform. A fusion module consisting of alternating cross-attention and self-attention layers adaptively fuses temporal context with low- and high-frequency wavelet subbands, and a small MLP‐based diffusion head predicts per-token noise residuals under a denoising loss. By avoiding vector quantization and integrating localized frequency information, WaveAR preserves fine‐grained motion details while maintaining fast inference speed. Extensive experiments on standard benchmarks demonstrate that our approach delivers more accurate and computationally efficient predictions than prior state‐of-the-art methods.

Theory · Domain Adaptation and Transfer Learning

Kaito Takanami, Takashi Takahashi, Ayaka Sakata

Self-distillation (SD), a technique where a model improves itself using its own predictions, has attracted attention as a simple yet powerful approach in machine learning. Despite its widespread use, the mechanisms underlying its effectiveness remain unclear. In this study, we investigate the efficacy of hyperparameter-tuned multi-stage SD with a linear classifier for binary classification on noisy Gaussian mixture data. For the analysis, we employ the replica method from statistical physics. Our findings reveal that the primary driver of SD's performance improvement is denoising through hard pseudo-labels, with the most notable gains observed in moderately sized datasets. We also identify two practical heuristics to enhance SD: early stopping that limits the number of stages, which is broadly effective, and bias parameter fixing, which helps under label imbalance. To empirically validate our theoretical findings derived from our toy model, we conduct additional experiments on CIFAR-10 classification using pretrained ResNet backbone. These results provide both theoretical and practical insights, advancing our understanding and application of SD in noisy settings.

Computer Vision · Image and Video Generation

Longfei Li, Zhiwen Fan, Wenyan Cong, Xinhang Liu, Yuyang Yin, Matt Foutter, Panwang Pan, Chenyu You, Yue Wang, Zhangyang "Atlas" Wang 等

The synthesis of realistic Martian landscape videos, essential for mission rehearsal and robotic simulation, presents unique challenges. These primarily stem from the scarcity of high-quality Martian data and the significant domain gap relative to terrestrial imagery.To address these challenges, we introduce a holistic solution comprising two main components: 1) a data curation framework, Multimodal Mars Synthesis (M3arsSynth), which processes stereo navigation images to render high-fidelity 3D video sequences. 2) a video-based Martian terrain generator (MarsGen), that utilizes multimodal conditioning data to accurately synthesize novel, 3D-consistent frames. Our data are sourced from NASA’s Planetary Data System (PDS), covering diverse Martian terrains and dates, enabling the production of physics-accurate 3D surface models at metric-scale resolution. During inference, MarsGen is conditioned on an initial image frame and can be guided by specified camera trajectories or textual prompts to generate new environments.Experimental results demonstrate that our solution surpasses video synthesis approaches trained on terrestrial data, achieving superior visual quality and 3D structural consistency.

Yuan Zang, Zitian Tang, Junho Cho, Jaewook Yoo, Chen Sun

Recognizing the physical states of objects and their transformations within videos is crucial for structured video understanding and enabling robust real-world applications, such as robotic manipulation. However, pretrained vision-language models often struggle to capture these nuanced dynamics and their temporal context, and specialized object state recognition frameworks may not generalize to unseen actions or objects. We introduce SAGE (State-Action Graph Embeddings), a novel framework that offers a unified model of physical state transitions by decomposing states into fine-grained, language-described visual concepts that are sharable across different objects and actions. SAGE initially leverages Large Language Models to construct a State-Action Graph, which is then multimodally refined using Vision-Language Models. Extensive experiments show that our method significantly outperforms baselines, generalizes effectively to unseen objects and actions in open-world settings. SAGE improves the prior state-of-the-art by as much as 14.6% on novel state recognition with less than 5% of its inference time.

Applications · Robotics

Ev Zisselman, Mirco Mutti, Shelly Francis-Meretzki, Elisei Shafer, Aviv Tamar

Behavioral cloning is a simple yet effective technique for learning sequential decision-making from demonstrations. Recently, it has gained prominence as the core of foundation models for the physical world, where achieving generalization requires countless demonstrations of a multitude of tasks. Typically, a human expert with full information on the task demonstrates a (nearly) optimal behavior. In this paper, we propose to hide some of the task's information from the demonstrator. This ``blindfolded'' expert is compelled to employ non-trivial *exploration* to solve the task. We show that cloning the blindfolded expert generalizes better to unseen tasks than its fully-informed counterpart. We conduct experiments of real-world robot peg insertion tasks with (limited) human demonstrations, alongside videogames from the Procgen benchmark. Additionally, we support our findings with theoretical analysis, which confirms that the generalization error scales with $\sqrt{I/m}$, where $I$ measures the amount of task information available to the demonstrator, and $m$ is the number of demonstrated tasks. Both theory and practice indicate that cloning blindfolded experts generalizes better with fewer demonstrated tasks. Project page with videos and code: [https://sites.google.com/view/blindfoldedexperts/home](https://sites.google.com/view/blindfoldedexperts/home)

Applications · Robotics

Tao Zhong, Jonah Buchanan, Christine Allen-Blanchette

We propose a new approach to vision-based dexterous grasp translation, which aims to transfer grasp intent across robotic hands with differing morphologies. Given a visual observation of a source hand grasping an object, our goal is to synthesize a functionally equivalent grasp for a target hand without requiring paired demonstrations or hand-specific simulations. We frame this problem as a stochastic transport between grasp distributions using the Schrödinger Bridge formalism. Our method learns to map between source and target latent grasp spaces via score and flow matching, conditioned on visual observations. To guide this translation, we introduce physics-informed cost functions that encode alignment in base pose, contact maps, wrench space, and manipulability. Experiments across diverse hand-object pairs demonstrate that our approach generates stable, physically grounded grasps with strong generalization. This work enables semantic grasp transfer for heterogeneous manipulators and bridges vision-based grasping with probabilistic generative modeling. Additional details at https://grasp2grasp.github.io/.

Applications · Robotics

Siyuan Huang, Liliang Chen, Pengfei Zhou, Shengcong Chen, Yue Liao, Zhengkai Jiang, Yue Hu, Peng Gao, Hongsheng Li, Maoqing Yao 等

We introduce EnerVerse, a generative robotics foundation model that constructs and interprets embodied spaces. EnerVerse employs a chunk-wise autoregressive video diffusion framework to predict future embodied spaces from instructions, enhanced by a sparse context memory for long-term reasoning. To model the 3D robotics world, we adopt a multi-view video representation, providing rich perspectives to address challenges like motion ambiguity and 3D grounding. Additionally, EnerVerse-D, a data engine pipeline combining generative modeling with 4D Gaussian Splatting, forms a self-reinforcing data loop to reduce the sim-to-real gap. Leveraging these innovations, EnerVerse translates 4D world representations into physical actions via a policy head (EnerVerse-A), achieving state-of-the-art performance in both simulation and real-world tasks. For efficiency, EnerVerse-A reuses features from the first denoising step and predicts action chunks, achieving about 280 ms per 8-step action chunk on a single RTX 4090. Further video demos, dataset samples could be found in our project page.

Computer Vision · 3D Rendering & Reconstruction

Haowen Lai, Zitong Lan, Mingmin Zhao

Seeing hidden structures and objects around corners is critical for robots operating in complex, cluttered environments. Existing methods, however, are limited to detecting and tracking hidden objects rather than reconstructing the occluded full scene. We present HoloRadar, a practical system that reconstructs both line-of-sight (LOS) and non-line-of-sight (NLOS) 3D scenes using a single mmWave radar. HoloRadar uses a two-stage pipeline: the first stage generates high-resolution multi-return range images that capture both LOS and NLOS reflections, and the second stage reconstructs the physical scene by mapping mirrored observations to their true locations using a physics-guided architecture that models ray interactions. We deploy HoloRadar on a mobile robot and evaluate it across diverse real-world environments. Our evaluation results demonstrate accurate and robust reconstruction in both LOS and NLOS regions. Code, dataset and demo videos are available on the project website: https://waves.seas.upenn.edu/projects/holoradar.

Computer Vision · Everything Else

Xingxing Yang, Jie Chen, Zaifeng Yang

Spectral reconstruction from RGB images often suffers from a metameric dilemma, where distinct spectral distributions map to nearly identical RGB values, making them indistinguishable to current models and leading to unreliable reconstructions. In this paper, we present Diff-Spectra that integrates supervised physics-aware spectral estimation and unsupervised high-fidelity spectral regularization for HSI reconstruction. We first introduce an Adaptive illumiChroma Decoupling (AICD) module to decouple illumination and chrominance information, which learns intrinsic and distinctive feature distributions, thereby mitigating the metameric issue. Then, we incorporate the AICD into a learnable spectral response function (SRF) guided hyperspectral initial estimation mechanism to mimic the physical image formation and thus inject physics-aware reasoning into neural networks, turning an ill-posed problem into a constrained, interpretable task. We also introduce a metameric spectra augmentation method to synthesize comprehensive hyperspectral data to pre-train a Spectral Diffusion Module (SDM), which internalizes the statistical properties of real-world HSI data, enforcing unsupervised high-fidelity regularization on the spectral transitions via inner-loop optimization during inference. Extensive experimental evaluations demonstrate that our Diff-Spectra achieves SOTA performance on both Spectral reconstruction and downstream HSI classification.

Applications · Chemistry and Drug Discovery

Seongsu Kim, Nayoung Kim, Dongwoo Kim, Sungsoo Ahn

Density functional theory (DFT) is a fundamental method for simulating quantum chemical properties, but it remains expensive due to the iterative self-consistent field (SCF) process required to solve the Kohn–Sham equations. Recently, deep learning methods are gaining attention as a way to bypass this step by directly predicting the Hamiltonian. However, they rely on deterministic regression and do not consider the highly structured nature of Hamiltonians. In this work, we propose QHFlow, a high-order equivariant flow matching framework that generates Hamiltonian matrices conditioned on molecular geometry. Flow matching models continuous-time trajectories between simple priors and complex targets, learning the structured distributions over Hamiltonians instead of direct regression. To further incorporate symmetry, we use a neural architecture that predicts SE(3)-equivariant vector fields, improving accuracy and generalization across diverse geometries. To further enhance physical fidelity, we additionally introduce a fine-tuning scheme to align predicted orbital energies with the target. QHFlow achieves state-of-the-art performance, reducing Hamiltonian error by 71% on MD17 and 53% on QH9. Moreover, we further show that QHFlow accelerates the DFT process without trading off the solution quality when initializing SCF iterations with the predicted Hamiltonian, significantly reducing the number of iterations and runtime.

Applications · Time Series

Sai Shankar Narasimhan, Shubhankar Agarwal, Litu Rout, Sanjay Shakkottai, Sandeep Chinchali

Generating realistic time series samples is crucial for stress-testing models and protecting user privacy by using synthetic data. In engineering and safety-critical applications, these samples must meet certain hard constraints that are domain-specific or naturally imposed by physics or nature. Consider, for example, generating electricity demand patterns with constraints on peak demand times. This can be used to stress-test the functioning of power grids during adverse weather conditions. Existing approaches for generating constrained time series are either not scalable or degrade sample quality. To address these challenges, we introduce Constrained Posterior Sampling (CPS), a diffusion-based sampling algorithm that aims to project the posterior mean estimate into the constraint set after each denoising update. Notably, CPS scales to a large number of constraints ($\sim100$) without requiring additional training. We provide theoretical justifications highlighting the impact of our projection step on sampling. Empirically, CPS outperforms state-of-the-art methods in sample quality and similarity to real time series by around 70\% and 22\%, respectively, on real-world stocks, traffic, and air quality datasets.

Computer Vision · 3D Rendering & Reconstruction

Ziang Cao, Zhaoxi Chen, Liang Pan, Ziwei Liu

3D modeling is moving from virtual to physical. Existing 3D generation primarily emphasizes geometries and textures while neglecting physical-grounded modeling. Consequently, despite the rapid development of 3D generative models, the synthesized 3D assets often overlook rich and important physical properties, hampering their real-world application in physical domains like simulation and embodied AI. As an initial attempt to address this challenge, we propose \textbf{PhysX}, an end-to-end paradigm for physical-grounded 3D asset generation. \textbf{1)} To bridge the critical gap in physics-annotated 3D datasets, we present \textbf{\ourname}\ - the first physics-grounded 3D dataset systematically annotated across five foundational dimensions: \textbf{\textcolor{color2}{absolute scale}}, \textbf{\textcolor{color3}{material}}, \textbf{\textcolor{color1}{affordance}}, \textbf{\textcolor{color4}{kinematics}}, and \textbf{\textcolor{color5}{function description}}. In particular, we devise a scalable human-in-the-loop annotation pipeline based on vision-language models, which enables efficient creation of physics-first assets from raw 3D assets. \textbf{2)} Furthermore, we propose \textbf{PhysXGen}, a feed-forward framework for physics-grounded 3D asset generation, injecting physical knowledge into the pre-trained 3D structural space. Specifically, PhysXGen employs a dual-branch architecture to explicitly model the latent correlations between 3D structures and physical properties, thereby producing 3D assets with plausible physical predictions while preserving the native geometry quality. Extensive experiments validate the superior performance and promising generalization capability of our framework. All the code, data, and models will be released to facilitate future research in generative physical AI.

Reinforcement Learning · Deep RL

Yanbing Mao, Yihao Cai, Lui Sha

This paper introduces the Real-DRL framework for safety-critical autonomous systems, enabling runtime learning of a deep reinforcement learning (DRL) agent to develop safe and high-performance action policies in real plants while prioritizing safety. The Real-DRL consists of three interactive components: a DRL-Student, a PHY-Teacher, and a Trigger. The DRL-Student is a DRL agent that innovates in the dual self-learning and teaching-to-learn paradigm and the safety-status-dependent batch sampling. On the other hand, PHY-Teacher is a physics-model-based design of action policies that focuses solely on safety-critical functions. PHY-Teacher is novel in its real-time patch for two key missions: i) fostering the teaching-to-learn paradigm for DRL-Student and ii) backing up the safety of real plants. The Trigger manages the interaction between the DRL-Student and the PHY-Teacher. Powered by the three interactive components, the Real-DRL can effectively address safety challenges that arise from the unknown unknowns and the Sim2Real gap. Additionally, Real-DRL notably features i) assured safety, ii) automatic hierarchy learning (i.e., safety-first learning and then high-performance learning), and iii) safety-informed batch sampling to address the experience imbalance caused by corner cases. Experiments with a real quadruped robot, a quadruped robot in Nvidia Isaac Gym, and a cart-pole system, along with comparisons and ablation studies, demonstrate the Real-DRL's effectiveness and unique features.

Applications · Climate

Jacob Lin, Edward Gryspeerdt, Ronald Clark

There has been great progress in improving numerical weather prediction and climate models using machine learning. However, most global models act at a kilometer-scale, making it challenging to model individual clouds and factors such as extreme precipitation, wind gusts, turbulence, and surface irradiance. Therefore, there is a need to move towards higher-resolution models, which in turn require high-resolution real-world observations that current instruments struggle to obtain. We present Cloud4D, the first learning-based framework that reconstructs a physically consistent, four–dimensional cloud state using only synchronized ground‐based cameras. Leveraging a homography-guided 2D‐to‐3D transformer, Cloud4D infers the full 3D distribution of liquid water content at 25 m spatial and 5 s temporal resolution. By tracking the 3D liquid water content retrievals over time, Cloud4D additionally estimates horizontal wind vectors. Across a two-month deployment comprising six skyward cameras, our system delivers an order-of-magnitude improvement in space-time resolution relative to state-of-the-art satellite measurements, while retaining single-digit relative error ($<10\\%$) against collocated radar measurements.

General Machine Learning · Representation Learning

Jialin Zhao, Alessandro Muscoloni, Umberto Michieli, Yingtao Zhang, Carlo Vittorio Cannistraci

Many complex networks have partially observed or evolving connectivity, making link prediction a fundamental task. Topological link prediction infers missing links using only network topology, with applications in social, biological, and technological systems. The Cannistraci-Hebb (CH) theory provides a topological formulation of Hebbian learning, grounded on two pillars: (1) the **minimization of external links** within local communities, and (2) the **path-based definition of local communities** that capture homophilic (similarity-driven) interactions via paths of length 2 and synergetic (diversity-driven) interactions via paths of length 3. Building on this, we introduce the Cannistraci-Hebb Adaptive (CHA) network automata, an adaptive learning machine that automatically selects the optimal CH rule and path length to model each network. CHA unifies theoretical interpretability and data-driven adaptivity, bridging physics-inspired network science and machine intelligence. Across 1,269 networks from 14 domains, CHA consistently surpasses state-of-the-art methods—including SPM, SBM, graph embedding methods, and message-passing graph neural networks—while revealing the mechanistic principles governing link formation. Our code is available at https://github.com/biomedical-cybernetics/Cannistraci_Hebb_network_automata.

Computer Vision · Everything Else

Shuang Zeng, Xinyuan Chang, Mengwei Xie, Xinran Liu, Yifan Bai, Zheng Pan, Mu Xu, Xing Wei

Vision–Language–Action (VLA) models are increasingly used for end-to-end driving due to their world knowledge and reasoning ability. Most prior work, however, inserts textual chains-of-thought (CoT) as intermediate steps tailored to the current scene. Such symbolic compressions can blur spatio-temporal relations and discard fine visual cues, creating a cross-modal gap between perception and planning. We propose FSDrive, a visual spatio-temporal CoT framework that enables VLAs to think in images. The model first acts as a world model to generate a unified future frame that overlays coarse but physically-plausible priors—future lane dividers and 3D boxes—on the predicted future image. This unified frame serves as the visual CoT, capturing both spatial structure and temporal evolution. The same VLA then functions as an inverse-dynamics model, planning trajectories from current observations and the visual CoT. To equip VLAs with image generation while preserving understanding, we introduce a unified pre-training paradigm that expands the vocabulary to include visual tokens and jointly optimizes VQA (for semantics) and future-frame prediction (for dynamics). A progressive easy-to-hard scheme first predicts lane/box priors to enforce physical constraints, then completes full future frames for fine details. On nuScenes and NAVSIM, FSDrive improves trajectory accuracy and reduces collisions under both ST-P3 and UniAD metrics, and attains competitive FID for future-frame generation despite using lightweight autoregression. It also advances scene understanding on DriveLM. Together, these results indicate that visual CoT narrows the cross-modal gap and yields safer, more anticipatory planning. Code is available at https://github.com/MIV-XJTU/FSDrive.