Physics sensing plays a central role in many scientific and engineering domains, which inherently involves two coupled tasks: reconstructing dense physical fields from sparse observations and optimizing scattered sensor placements to observe maximum information. While deep learning has made rapid advances in sparse-data reconstruction, existing methods generally omit optimization of sensor placements, leaving the mutual enhancement between reconstruction and placement on the shelf. To change this suboptimal practice, we propose PhySense, a synergistic two-stage framework that learns to jointly reconstruct physical fields and to optimize sensor placements, both aiming for accurate physics sensing. The first stage involves a flow-based generative model enhanced by cross-attention to adaptively fuse sparse observations. Leveraging the reconstruction feedback, the second stage performs sensor placement via projected gradient descent to satisfy spatial constraints. We further prove that the learning objectives of the two stages are consistent with classical variance-minimization principles, providing theoretical guarantees. Extensive experiments across three challenging benchmarks, especially a 3D geometry dataset, indicate PhySense achieves state-of-the-art physics sensing accuracy and discovers informative sensor placements previously unconsidered. Code is available at this repository: https://github.com/thuml/PhySense.
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Applications · Robotics
Agile Earth Observation Satellites (AEOSs) constellations offer unprecedented flexibility for monitoring the Earth’s surface, but their scheduling remains challenging under large-scale scenarios, dynamic environments, and stringent constraints. Existing methods often simplify these complexities, limiting their real-world performance. We address this gap with a unified framework integrating a standardized benchmark suite and a novel scheduling model. Our benchmark suite, AEOS-Bench, contains $3,907$ finely tuned satellite assets and $16,410$ scenarios. Each scenario features $1$ to $50$ satellites and $50$ to $300$ imaging tasks. These scenarios are generated via a high-fidelity simulation platform, ensuring realistic satellite behavior such as orbital dynamics and resource constraints. Ground truth scheduling annotations are provided for each scenario. To our knowledge, AEOS-Bench is the first large-scale benchmark suite tailored for realistic constellation scheduling. Building upon this benchmark, we introduce AEOS-Former, a Transformer-based scheduling model that incorporates a constraint-aware attention mechanism. A dedicated internal constraint module explicitly models the physical and operational limits of each satellite. Through simulation-based iterative learning, AEOS-Former adapts to diverse scenarios, offering a robust solution for AEOS constellation scheduling. Experimental results demonstrate that AEOS-Former outperforms baseline models in task completion and energy efficiency, with ablation studies highlighting the contribution of each component. Code and data are provided in https://github.com/buaa-colalab/AEOSBench.
Applications · Chemistry and Drug Discovery
Virtual screening (VS) is a critical component of modern drug discovery, yet most existing methods—whether physics-based or deep learning-based—are developed around *holo* protein structures with known ligand-bound pockets. Consequently, their performance degrades significantly on *apo* or predicted structures such as those from AlphaFold2, which are more representative of real-world early-stage drug discovery, where pocket information is often missing. In this paper, we introduce an alignment-and-aggregation framework to enable accurate virtual screening under structural uncertainty. Our method comprises two core components: (1) a tri-modal contrastive learning module that aligns representations of the ligand, the *holo* pocket, and cavities detected from structures, thereby enhancing robustness to pocket localization error; and (2) a cross-attention based adapter for dynamically aggregating candidate binding sites, enabling the model to learn from activity data even without precise pocket annotations. We evaluated our method on a newly curated benchmark of *apo* structures, where it significantly outperforms state-of-the-art methods in blind apo setting, improving the early enrichment factor (EF1\%) from 11.75 to 37.19. Notably, it also maintains strong performance on *holo* structures. These results demonstrate the promise of our approach in advancing first-in-class drug discovery, particularly in scenarios lacking experimentally resolved protein-ligand complexes. Our implementation is publicly available at [https://github.com/Wiley-Z/AANet](https://github.com/Wiley-Z/AANet).
Applications
The increasing energy demands and carbon footprint of large-scale AI require intelligent workload management in globally distributed data centers. Yet progress is limited by the absence of benchmarks that realistically capture the interplay of time-varying environmental factors (grid carbon intensity, electricity prices, weather), detailed data center physics (CPUs, GPUs, memory, HVAC energy), and geo-distributed network dynamics (latency and transmission costs). To bridge this gap, we present DCcluster-Opt: an open-source, high-fidelity simulation benchmark for sustainable, geo-temporal task scheduling. DCcluster-Opt combines curated real-world datasets, including AI workload traces, grid carbon intensity, electricity markets, weather across 20 global regions, cloud transmission costs, and empirical network delay parameters with physics-informed models of data center operations, enabling rigorous and reproducible research in sustainable computing. It presents a challenging scheduling problem where a top-level coordinating agent must dynamically reassign or defer tasks that arrive with resource and service-level agreement requirements across a configurable cluster of data centers to optimize multiple objectives. The environment also models advanced components such as heat recovery. A modular reward system enables an explicit study of trade-offs among carbon emissions, energy costs, service level agreements, and water use. It provides a Gymnasium API with baseline controllers, including reinforcement learning and rule-based strategies, to support reproducible ML research and a fair comparison of diverse algorithms. By offering a realistic, configurable, and accessible testbed, DCcluster-Opt accelerates the development and validation of next-generation sustainable computing solutions for geo-distributed data centers.
General Machine Learning · Representation Learning
Deriving compact and temporally aware visual representations from dynamic scenes is essential for successful execution of sequential scene understanding tasks such as visual tracking and robotic manipulation. In this paper, we introduce Token Bottleneck (ToBo), a simple yet intuitive self-supervised learning pipeline that squeezes a scene into a bottleneck token and predicts the subsequent scene using minimal patches as hints. The ToBo pipeline facilitates the learning of sequential scene representations by conservatively encoding the reference scene into a compact bottleneck token during the squeeze step. In the expansion step, we guide the model to capture temporal dynamics by predicting the target scene using the bottleneck token along with few target patches as hints. This design encourages the vision backbone to embed temporal dependencies, thereby enabling understanding of dynamic transitions across scenes. Extensive experiments in diverse sequential tasks, including video label propagation and robot manipulation in simulated environments demonstrate the superiority of ToBo over baselines. Moreover, deploying our pre-trained model on physical robots confirms its robustness and effectiveness in real-world environments. We further validate the scalability of ToBo across different model scales. Code is available at https://github.com/naver-ai/tobo.
Self-attention has emerged as a fundamental component driving the success of modern transformer architectures, which power large language models and various applications. However, a theoretical understanding of how such models actually work is still under active development. The recent work of (Marion et al., 2025) introduced the so-called "single-location regression" problem, which can provably be solved by a simplified self-attention layer but not by linear models, thereby demonstrating a striking functional separation. A rigorous analysis of self-attention with softmax for this problem is challenging due to the coupled nature of the model. In the present work, we use ideas from the classical random energy model in statistical physics to analyze softmax self-attention on the single-location problem. Our analysis yields exact analytic expressions for the population risk in terms of the overlaps between the learned model parameters and those of an oracle. Moreover, we derive a detailed description of the gradient descent dynamics for these overlaps and prove that, under broad conditions, the dynamics converge to the unique oracle attractor. Our work not only advances our understanding of self-attention but also provides key theoretical ideas that are likely to find use in further analyses of even more complex transformer architectures.
Applications · Physics
Vehicle aerodynamics optimization has become critical for automotive electrification, where drag reduction directly determines electric vehicle range and energy efficiency. Traditional approaches face an intractable trade-off: computationally expensive Computational Fluid Dynamics (CFD) simulations requiring weeks per design iteration, or simplified models that sacrifice production-grade accuracy. While machine learning offers transformative potential, existing datasets exhibit fundamental limitations -- inadequate mesh resolution, missing vehicle components, and validation errors exceeding 5% -- preventing deployment in industrial workflows. We present DrivAerStar, comprising 12,000 industrial-grade automotive CFD simulations generated using STAR-CCM+${}^{\textregistered}$ software. The dataset systematically explores three vehicle configurations through 20 Computer Aided Design (CAD) parameters via Free Form Deformation (FFD) algorithms, including complete engine compartments and cooling systems with realistic internal airflow. DrivAerStar achieves wind tunnel validation accuracy below 1.04% -- a five-fold improvement over existing datasets -- through refined mesh strategies with strict wall $y^+$ control. Benchmarks demonstrate that models trained on this data achieve production-ready accuracy while reducing computational costs from weeks to minutes. This represents the first dataset bridging academic machine learning research and industrial CFD practice, establishing a new standard for data-driven aerodynamic optimization in automotive development. Beyond automotive applications, DrivAerStar demonstrates a paradigm for integrating high-fidelity physics simulations with Artificial Intelligence (AI) across engineering disciplines where computational constraints currently limit innovation.
Deep Learning · Algorithms
Post-training plays a crucial role in refining and aligning large language models to meet specific tasks and human preferences. While recent advancements in post-training techniques, such as Group Relative Policy Optimization (GRPO), leverage increased sampling with relative reward scoring to achieve superior performance, these methods often suffer from training instability that limits their practical adoption. As a next step, we present Group Variance Policy Optimization (GVPO). GVPO incorporates the analytical solution to KL-constrained reward maximization directly into its gradient weights, ensuring alignment with the optimal policy. The method provides intuitive physical interpretations: its gradient mirrors the mean squared error between the central distance of implicit rewards and that of actual rewards. GVPO offers two key advantages: (1) it guarantees a unique optimal solution, exactly the KL-constrained reward maximization objective, (2) it supports flexible sampling distributions that avoids on-policy and importance sampling limitations. By unifying theoretical guarantees with practical adaptability, GVPO establishes a new paradigm for reliable and versatile LLM post-training.
Computer Vision · Segmentation
This paper presents a novel approach to addressing the long-sequence problem in high-resolution medical images for Vision Transformers (ViTs). Using smaller patches as tokens can enhance ViT performance, but quadratically increases computation and memory requirements. Therefore, the common practice for applying ViTs to high-resolution images is either to: (a) employ complex sub-quadratic attention schemes or (b) use large to medium-sized patches and rely on additional mechanisms within the model to capture the spatial hierarchy of details. We propose Symmetrical Hierarchical Forest (SHF), a lightweight approach that adaptively patches the input image to increase token information density and encode hierarchical spatial structures into the input embedding. We then apply a reverse depatching scheme to the output embeddings of the transformer encoder, eliminating the need for convolution-based decoders. Unlike previous methods that modify attention mechanisms \wahib{or use a complex hierarchy of interacting models}, SHF can be retrofitted to any ViT model to allow it to learn the hierarchical structure of details in high-resolution images without requiring architectural changes. Experimental results demonstrate significant gains in computational efficiency and performance: on the PAIP WSI dataset, we achieved a 3$\sim$32$\times$ speedup or a 2.95\% to 7.03\% increase in accuracy (measured by Dice score) at a $64K^2$ resolution with the same computational budget, compared to state-of-the-art production models. On the 3D medical datasets BTCV and KiTS, training was 6$\times$ faster, with accuracy gains of 6.93\% and 5.9\%, respectively, compared to models without SHF.
Applications · Physics
Hybrid Optical Neural Networks (ONNs, typically consisting of an optical frontend and a digital backend) offer an energy-efficient alternative to fully digital deep networks for real-time, power-constrained systems. However, their adoption is limited by two main challenges: the accuracy gap compared to large-scale networks during training, and discrepancies between simulated and fabricated systems that further degrade accuracy. While previous work has proposed end-to-end optimizations for specific datasets (e.g., MNIST) and optical systems, these approaches typically lack generalization across tasks and hardware designs. To address these limitations, we propose a task-agnostic and hardware-agnostic pipeline that supports image classification and segmentation across diverse optical systems. To assist optical system design before training, we design the metasurface layout based on fabrication constraints. For training, we introduce Neural Tangent Knowledge Distillation (NTKD), which aligns optical models with electronic teacher networks, thereby narrowing the accuracy gap. After fabrication, NTKD also guides fine-tuning of the digital backend to compensate for implementation errors. Experiments on multiple datasets (e.g., MNIST, CIFAR, Carvana Masking) and hardware configurations show that our pipeline consistently improves ONN performance and enables practical deployment in both pre-fabrication simulations and physical implementations.
Applications · Chemistry and Drug Discovery
Understanding the conformational landscape of proteins is essential for elucidating protein function and facilitating drug design. However, existing protein conformation benchmarks fail to capture the full energy landscape, limiting their ability to evaluate the diversity and physical plausibility of AI-generated structures. We introduce ProteinConformers, a large-scale benchmark dataset comprising over 381,000 physically realistic conformations for 87 CASP targets. These were derived from more than 40,000 structural decoys via extensive all-atom molecular dynamics simulations totaling over 6 million CPU hours. Using this dataset, we propose novel metrics to evaluate conformational diversity and plausibility, and systematically benchmark six protein conformation generative models. Our results highlight that leveraging large-scale protein sequence data can enhance a model’s ability to explore conformational space, potentially reducing reliance on MD-derived data. Additionally, we find that PDB and MD datasets influence model performance differently, current models perform well on inter-atomic distance prediction but struggle with inter-residue orientation generation. Overall, our dataset, evaluation metrics, and benchmarking results provide the first comprehensive foundation for assessing generative models in protein conformational modeling. Dataset and instructions are available at https://huggingface.co/ datasets/Jim990908/ProteinConformers/tree/main. Codes are stored at https://github.com/auroua/ProteinConformers. An interactive website locates at https://zhanggroup.org/ProteinConformers.
Applications · Climate
Multimodal time series forecasting is foundational in various fields, such as utilizing satellite imagery and numerical data for predicting typhoons in climate science. However, existing multimodal approaches primarily focus on utilizing text data to help time series forecasting, leaving the visual data in existing time series datasets underexplored. Furthermore, it is challenging for models to effectively capture the physical information embedded in visual data, such as satellite imagery's temporal and geospatial context, which extends beyond images themselves. To address this gap, we propose physics-informed positional encoding (PIPE), a lightweight method that embeds physical information into vision language models (VLMs). PIPE introduces two key innovations: (1) a physics-informed positional indexing scheme for mapping physics to positional IDs, and (2) a variant-frequency positional encoding mechanism for encoding frequency information of physical variables and sequential order of tokens within the embedding space. By preserving both the physical information and sequential order information, PIPE significantly improves multimodal alignment and forecasting accuracy. Through the experiments on the most representative and the largest open-sourced satellite image dataset, PIPE achieves state-of-the-art performance in both deep learning forecasting and climate domain methods, demonstrating superiority across benchmarks, including a 12\% improvement in typhoon intensity forecasting over prior works.
Deep Learning · Generative Models and Autoencoders
Stable diffusion models represent the state-of-the-art in data synthesis across diverse domains and hold transformative potential for applications in science and engineering, e.g., by facilitating the discovery of novel solutions and simulating systems that are computationally intractable to model explicitly. While there is increasing effort to incorporate physics-based constraints into generative models, existing techniques are either limited in their applicability to latent diffusion frameworks or lack the capability to strictly enforce domain-specific constraints. To address this limitation this paper proposes a novel integration of stable diffusion models with constrained optimization frameworks, enabling the generation of outputs satisfying stringent physical and functional requirements. The effectiveness of this approach is demonstrated through material design experiments requiring adherence to precise morphometric properties, challenging inverse design tasks involving the generation of materials inducing specific stress-strain responses, and copyright-constrained content generation tasks. All code has been released at https://github.com/RAISELab-atUVA/Constrained-Stable-Diffusion.
Applications · Physics
Effectively leveraging prior knowledge of a system’s physics is crucial for applications of machine learning to scientific domains. Previous approaches mostly focused on incorporating physical insights at the architectural level. In this paper, we propose a framework to leverage physical information directly into the loss function for prediction and generative modeling tasks on systems like molecules and spins. We derive energy loss functions assuming that each data sample is in thermal equilibrium with respect to an approximate energy landscape. By using the reverse KL divergence with a Boltzmann distribution around the data, we obtain the loss as an energy difference between the data and the model predictions. This perspective also recasts traditional objectives like MSE as energy-based, but with a physically meaningless energy. In contrast, our formulation yields physically grounded loss functions with gradients that better align with valid configurations, while being architecture-agnostic and computationally efficient. The energy loss functions also inherently respect physical symmetries. We demonstrate our approach on molecular generation and spin ground-state prediction and report significant improvements over baselines.
Recent advances in diffusion models have enabled high-quality video generation, but the additional temporal dimension significantly increases computational costs, making training and inference on long videos prohibitively expensive. In this paper, we identify a phenomenon we term Spatiotemporal Energy Decay in video diffusion models: post-softmax attention scores diminish as spatial and temporal distance between tokens increase, akin to the physical decay of signal or waves over space and time in nature. Motivated by this, we propose Radial Attention, a scalable sparse attention mechanism with $\mathcal{O}(n \log n)$ complexity that translates energy decay into exponentially decaying compute density, which is significantly more efficient than standard $\mathcal{O}(n^2)$ dense attention and more expressive than linear attention. Specifically, Radial Attention employs a simple, static attention mask where each token attends to spatially nearby tokens, with the attention window size shrinking with temporal distance. Moreover, it allows pre-trained video diffusion models to extend their generation length with efficient LoRA-based fine-tuning. Extensive experiments show that \method maintains video quality across Wan2.1-14B, HunyuanVideo, and Mochi 1, achieving up to a 1.9× speedup over the original dense attention. With minimal tuning, it enables video generation up to 4× longer while reducing training costs by up to 4.4× compared to direct fine-tuning and accelerating inference by up to 3.7× compared to dense attention inference. Code is released at https://github.com/mit-han-lab/radial-attention.
Deep Learning · Generative Models and Autoencoders
In domains such as molecular and protein generation, physical systems exhibit inherent symmetries that are critical to model. Two main strategies have emerged for learning invariant distributions: designing equivariant network architectures and using data augmentation to approximate equivariance. While equivariant architectures preserve symmetry by design, they often involve greater complexity and pose optimization challenges. Data augmentation, on the other hand, offers flexibility but may fall short in fully capturing symmetries. Our framework enhances both approaches by reducing training variance and providing a provably lower-variance gradient estimator. We achieve this by interpreting data augmentation as a Monte Carlo estimator of the training gradient and applying Rao–Blackwellization. This leads to more stable optimization, faster convergence, and reduced variance, all while requiring only a single forward and backward pass per sample. We also present a practical implementation of this estimator—incorporating the loss and sampling procedure—through a method we call Orbit Diffusion. Theoretically, we guarantee that our loss admits equivariant minimizers. Empirically, Orbit Diffusion achieves state-of-the-art results on GEOM-QM9 for molecular conformation generation, improves crystal structure prediction, and advances text-guided crystal generation on the Perov-5 and MP-20 benchmarks. Additionally, it enhances protein designability in protein structure generation. Code is available at https://github.com/vinhsuhi/Orbit-Diffusion.git.
Applications · Physics
Physics sensing plays a central role in many scientific and engineering domains, which inherently involves two coupled tasks: reconstructing dense physical fields from sparse observations and optimizing scattered sensor placements to observe maximum information. While deep learning has made rapid advances in sparse-data reconstruction, existing methods generally omit optimization of sensor placements, leaving the mutual enhancement between reconstruction and placement on the shelf. To change this suboptimal practice, we propose PhySense, a synergistic two-stage framework that learns to jointly reconstruct physical fields and to optimize sensor placements, both aiming for accurate physics sensing. The first stage involves a flow-based generative model enhanced by cross-attention to adaptively fuse sparse observations. Leveraging the reconstruction feedback, the second stage performs sensor placement via projected gradient descent to satisfy spatial constraints. We further prove that the learning objectives of the two stages are consistent with classical variance-minimization principles, providing theoretical guarantees. Extensive experiments across three challenging benchmarks, especially a 3D geometry dataset, indicate PhySense achieves state-of-the-art physics sensing accuracy and discovers informative sensor placements previously unconsidered. Code is available at this repository: https://github.com/thuml/PhySense.
Computer Vision · Vision Models & Multimodal
We introduce IndEgo, a multimodal egocentric and exocentric dataset addressing common industrial tasks, including assembly/disassembly, logistics and organisation, inspection and repair, woodworking, and others. The dataset contains 3,460 egocentric recordings (approximately 197 hours), along with 1,092 exocentric recordings (approximately 97 hours). A key focus of the dataset is collaborative work, where two workers jointly perform cognitively and physically intensive tasks. The egocentric recordings include rich multimodal data and added context via eye gaze, narration, sound, motion, and others. We provide detailed annotations (actions, summaries, mistake annotations, narrations), metadata, processed outputs (eye gaze, hand pose, semi-dense point cloud), and benchmarks on procedural and non-procedural task understanding, Mistake Detection, and reasoning-based Question Answering. Baseline evaluations for Mistake Detection, Question Answering and collaborative task understanding show that the dataset presents a challenge for the state-of-the-art multimodal models. Our dataset is available at: https://huggingface.co/datasets/FraunhoferIPK/IndEgo
Deep Learning · Graph Neural Networks
Accurately simulating physics is crucial across scientific domains, with applications spanning from robotics to materials science. While traditional mesh-based simulations are precise, they are often computationally expensive and require knowledge of physical parameters, such as material properties. In contrast, data-driven approaches like Graph Network Simulators (GNSs) offer faster inference but suffer from two key limitations: Firstly, they must be retrained from scratch for even minor variations in physical parameters, and secondly they require labor-intensive data collection for each new parameter setting. This is inefficient, as simulations with varying parameters often share a common underlying latent structure. In this work, we address these challenges by learning this shared structure through meta-learning, enabling fast adaptation to new physical parameters without retraining. To this end, we propose a novel architecture that generates a latent representation by encoding graph trajectories using conditional neural processes (CNPs). To mitigate error accumulation over time, we combine CNPs with a novel neural operator architecture. We validate our approach, Meta Neural Graph Operator (MaNGO), on several dynamics prediction tasks with varying material properties, demonstrating superior performance over existing GNS methods. Notably, MaNGO achieves accuracy on unseen material properties close to that of an oracle model.
Computer Vision · 3D Rendering & Reconstruction
GeRaF is the first method to use neural implicit learning for near-range 3D geometry reconstruction from radio frequency (RF) signals. Unlike RGB or LiDAR-based methods, RF sensing can see through occlusion but suffers from low resolution and noise due to its lens-less imaging nature. While lenses in RGB imaging constrain sampling to 1D rays, RF signals propagate through the entire space, introducing significant noise and leading to cubic complexity in volumetric rendering. Moreover, RF signals interact with surfaces via specular reflections requiring fundamentally different modeling. To address these challenges, GeRaF (1) introduces filter-based rendering to suppress irrelevant signals, (2) implements a physics-based RF volumetric rendering pipeline, and (3) proposes a novel lens-less sampling and lens-less alpha blending strategy that makes full-space sampling feasible during training. By learning signed distance functions, reflectiveness, and signal power through MLPs and trainable parameters, GeRaF takes the first step towards reconstructing millimeter-level geometry from RF signals in real-world settings.