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Applications · Computer Vision

Xinpeng Liu, Junxuan Liang, Zili Lin, Haowen Hou, Yong-Lu Li, Cewu Lu

Inverse dynamics (ID), which aims at reproducing the driven torques from human kinematic observations, has been a critical tool for gait analysis. However, it is hindered from wider application to general motion due to its limited scalability. Conventional optimization-based ID requires expensive laboratory setups, restricting its availability. To alleviate this problem, we propose to exploit the recently progressive human motion imitation algorithms to learn human inverse dynamics in a data-driven manner. The key insight is that the human ID knowledge is implicitly possessed by motion imitators, though not directly applicable. In light of this, we devise an efficient data collection pipeline with state-of-the-art motion imitation algorithms and physics simulators, resulting in a large-scale human inverse dynamics benchmark as Imitated Dynamics (ImDy). ImDy contains over 150 hours of motion with joint torque and full-body ground reaction force data. With ImDy, we train a data-driven human inverse dynamics solver ImDyS(olver) in a fully supervised manner, which conducts ID and ground reaction force estimation simultaneously. Experiments on ImDy and real-world data demonstrate the impressive competency of ImDyS in human inverse dynamics and ground reaction force estimation. Moreover, the potential of ImDy(-S) as a fundamental motion analysis tool is exhibited with downstream applications. The project page is https://foruck.github.io/ImDy.

Applications · Physics

Tianyi Bao, Xinyu Ye, Hang Ruan, Chang Liu, Wenjie Wu, Junchi Yan

Despite the progress in quantum computing, one major bottleneck against the practical utility is its susceptibility to noise, which frequently occurs in current quantum systems. Existing quantum error mitigation (QEM) methods either lack generality to noise and circuit types or fail to capture the global dependencies of entire systems in addition to circuit structure. In this work, we first propose a unique circuit-to-graph encoding scheme with qubit-wise noisy measurement aggregated. Then, we introduce GTranQEM, a non-message passing graph transformer designed to mitigate errors in expected circuit measurement outcomes effectively. GTranQEM is equipped with a quantum-specific positional encoding, a structure matrix as attention bias guiding nonlocal aggregation, and a virtual quantum-representative node to further grasp graph representations, which guarantees to model the long-range entanglement. Experimental evaluations demonstrate that GTranQEM outperforms state-of-the-art QEM methods on both random and structured quantum circuits across noise types and scales among diverse settings.

Applications · Computer Vision

Zhongpai Gao, Benjamin Planche, Meng Zheng, Anwesa Choudhuri, Terrence Chen, Ziyan Wu

Novel view synthesis has advanced significantly with the development of neural radiance fields (NeRF) and 3D Gaussian splatting (3DGS). However, achieving high quality without compromising real-time rendering remains challenging, particularly for physically-based rendering using ray/path tracing with view-dependent effects. Recently, N-dimensional Gaussians (N-DG) introduced a 6D spatial-angular representation to better incorporate view-dependent effects, but the Gaussian representation and control scheme are sub-optimal. In this paper, we revisit 6D Gaussians and introduce 6D Gaussian Splatting (6DGS), which enhances color and opacity representations and leverages the additional directional information in the 6D space for optimized Gaussian control. Our approach is fully compatible with the 3DGS framework and significantly improves real-time radiance field rendering by better modeling view-dependent effects and fine details. Experiments demonstrate that 6DGS significantly outperforms 3DGS and N-DG, achieving up to a 15.73 dB improvement in PSNR with a reduction of 66.5\% Gaussian points compared to 3DGS. The project page is: https://gaozhongpai.github.io/6dgs/.

Applications · Physics

Bin Cao, Yang Liu, Zinan Zheng, Ruifeng Tan, Jia Li, Tong-Yi Zhang

Powder X-ray diffraction (XRD) patterns are highly effective for crystal identification and play a pivotal role in materials discovery. While machine learning (ML) has advanced the analysis of powder XRD patterns, progress has been constrained by the limited availability of training data and established benchmarks. To address this, we introduce SimXRD, the largest open-source simulated XRD pattern dataset to date, aimed at accelerating the development of crystallographic informatics. We developed a novel XRD simulation method that incorporates comprehensive physical interactions, resulting in a high-fidelity database. SimXRD comprises 4,065,346 simulated powder XRD patterns, representing 119,569 unique crystal structures under 33 simulated conditions that reflect real-world variations. We benchmark 21 sequence models in both in-library and out-of-library scenarios and analyze the impact of class imbalance in long-tailed crystal label distributions. Remarkably, we find that: (1) current neural networks struggle with classifying low-frequency crystals, particularly in out-of-library situations; (2) models trained on SimXRD can generalize to real experimental data.

Applications · Physics

Zihan Zhou, Xiaoxue Wang, Tianshu Yu

Generating physically feasible dynamics in a data-driven context is challenging, especially when adhering to physical priors expressed in specific equations or formulas. Existing methodologies often overlook the integration of ''physical priors'', resulting in violation of basic physical laws and suboptimal performance. In this paper, we introduce a novel framework that seamlessly incorporates physical priors into diffusion-based generative models to address this limitation. Our approach leverages two categories of priors: 1) distributional priors, such as roto-translational invariance, and 2) physical feasibility priors, including energy and momentum conservation laws and PDE constraints. By embedding these priors into the generative process, our method can efficiently generate physically realistic dynamics, encompassing trajectories and flows. Empirical evaluations demonstrate that our method produces high-quality dynamics across a diverse array of physical phenomena with remarkable robustness, underscoring its potential to advance data-driven studies in AI4Physics. Our contributions signify a substantial advancement in the field of generative modeling, offering a robust solution to generate accurate and physically consistent dynamics.

Wei Chow, Jiageng Mao, Boyi Li, Daniel Seita, Vitor Campagnolo Guizilini, Yue Wang

Understanding the physical world is a fundamental challenge in embodied AI, critical for enabling agents to perform complex tasks and operate safely in real-world environments. While Vision-Language Models (VLMs) have shown great promise in reasoning and task planning for embodied agents, their ability to comprehend physical phenomena remains extremely limited.To close this gap, we introduce PhysBench, a comprehensive benchmark designed to evaluate VLMs' physical world understanding capability across a diverse set of tasks. PhysBench contains 10,002 entries of interleaved video-image-text data, categorized into four major domains: physical object properties, physical object relationships, physical scene understanding, and physics-based dynamics, further divided into 19 subclasses and 8 distinct capability dimensions.Our extensive experiments, conducted on 75 representative VLMs, reveal that while these models excel in common-sense reasoning, they struggle with understanding the physical world---likely due to the absence of physical knowledge in their training data and the lack of embedded physical priors.To tackle the shortfall, we introduce PhysAgent, a novel framework that combines the generalization strengths of VLMs with the specialized expertise of vision models, significantly enhancing VLMs' physical understanding across a variety of tasks, including an 18.4\% improvement on GPT-4o.Furthermore, our results demonstrate that enhancing VLMs' physical world understanding capabilities can help embodied agents such as MOKA.We believe that PhysBench and PhysAgent offer valuable insights and contribute to bridging the gap between VLMs and physical world understanding. [Project Page is here](https://physbench.github.io/)

Yongxing Zhang, Donglin Yang, Renjie Liao

The group of permutations $S_n$, also known as the finite symmetric groups, are essential in fields such as combinatorics, physics, and chemistry. However, learning a probability distribution over $S_n$ poses significant challenges due to its intractable size and discrete nature. In this paper, we introduce *SymmetricDiffusers*, a novel discrete diffusion model that simplifies the task of learning a complicated distribution over $S_n$ by decomposing it into learning simpler transitions of the reverse diffusion using deep neural networks. We identify the riffle shuffle as an effective forward transition and provide empirical guidelines for selecting the diffusion length based on the theory of random walks on finite groups. Additionally, we propose a generalized Plackett-Luce (PL) distribution for the reverse transition, which is provably more expressive than the PL distribution. We further introduce a theoretically grounded "denoising schedule" to improve sampling and learning efficiency. Extensive experiments show that our model achieves state-of-the-art or comparable performance on solving tasks including sorting 4-digit MNIST images, jigsaw puzzles, and traveling salesman problems. Our code is released at <https://github.com/DSL-Lab/SymmetricDiffusers>.

Applications · Physics

Honghui Wang, Shiji Song, Gao Huang

Significant advancements have been achieved in PDE modeling using neural fields. Despite their effectiveness, existing methods rely on global modulation, limiting their ability to reconstruct local details. While spatial modulation with vanilla grid-based representations offers a promising alternative, it struggles with inadequate global information modeling and over-fitting to the training spatial domain. To address these challenges, we propose GridMix, a novel approach that models spatial modulation as a mixture of grid-based representations. GridMix effectively explores global structures while preserving locality for fine-grained modulation. Furthermore, we introduce spatial domain augmentation to enhance the robustness of the modulated neural fields against spatial domain variations. With all these innovations,our comprehensive approach culminates in MARBLE, a framework that significantly advancing the capabilities of neural fields in PDE modeling. The effectiveness of MARBLE is extensivelyvalidated on diverse benchmarks encompassing dynamics modeling and geometric prediction.

Probabilistic Methods · Bayesian Models and Methods

Yogesh Verma, Ayush Bharti, Vikas Garg

Simulation-based inference (SBI) methods typically require fully observed data to infer parameters of models with intractable likelihood functions. However, datasets often contain missing values due to incomplete observations, data corruptions (common in astrophysics), or instrument limitations (e.g., in high-energy physics applications). In such scenarios, missing data must be imputed before applying any SBI method. We formalize the problem of missing data in SBI and demonstrate that naive imputation methods can introduce bias in the estimation of SBI posterior. We also introduce a novel amortized method that addresses this issue by jointly learning the imputation model and the inference network within a neural posterior estimation (NPE) framework. Extensive empirical results on SBI benchmarks show that our approach provides robust inference outcomes compared to standard baselines for varying levels of missing data. Moreover, we demonstrate the merits of our imputation model on two real-world bioactivity datasets (Adrenergic and Kinase assays). Code is available at https://github.com/Aalto-QuML/RISE.

Dehong Xu, Ruiqi Gao, Wenhao Zhang, Xue-Xin Wei, Yingnian Wu

This paper investigates the conformal isometry hypothesis as a potential explanation for the hexagonal periodic patterns in grid cell response maps. We posit that grid cell activities form a high-dimensional vector in neural space, encoding the agent's position in 2D physical space. As the agent moves, this vector rotates within a 2D manifold in the neural space, driven by a recurrent neural network. The conformal hypothesis proposes that this neural manifold is a conformal isometric embedding of 2D physical space, where local physical distance is preserved by the embedding up to a scaling factor (or unit of metric). Such distance-preserving position embedding is indispensable for path planning in navigation, especially planning local straight path segments. We conduct numerical experiments to show that this hypothesis leads to the hexagonal grid firing patterns by learning maximally distance-preserving position embedding, agnostic to the choice of the recurrent neural network. Furthermore, we present a theoretical explanation of why hexagon periodic patterns emerge by minimizing our loss function by showing that hexagon flat torus is maximally distance preserving.

Mario Lino, Tobias Pfaff, Nils Thuerey

Physical systems with complex unsteady dynamics, such as fluid flows, are often poorly represented by a single mean solution. For many practical applications, it is crucial to access the full distribution of possible states, from which relevant statistics (e.g., RMS and two-point correlations) can be derived. Here, we propose a graph-based latent diffusion model that enables direct sampling of states from their equilibrium distribution, given a mesh discretization of the system and its physical parameters. This allows for the efficient computation of flow statistics without running long and expensive numerical simulations. The graph-based structure enables operations on unstructured meshes, which is critical for representing complex geometries with spatially localized high gradients, while latent-space diffusion modeling with a multi-scale GNN allows for efficient learning and inference of entire distributions of solutions. A key finding of our work is that the proposed networks can accurately learn full distributions even when trained on incomplete data from relatively short simulations. We apply this method to a range of fluid dynamics tasks, such as predicting pressure distributions on 3D wing models in turbulent flow, demonstrating both accuracy and computational efficiency in challenging scenarios. The ability to directly sample accurate solutions, and capturing their diversity from short ground-truth simulations, is highly promising for complex scientific modeling tasks.

Reinforcement Learning · Everything Else

Michael Matthews, Michael Beukman, Chris Lu, Jakob Foerster

While large models trained with self-supervised learning on offline datasets have shown remarkable capabilities in text and image domains, achieving the same generalisation for agents that act in sequential decision problems remains an open challenge.In this work, we take a step towards this goal by procedurally generating tens of millions of 2D physics-based tasks and using these to train a general reinforcement learning (RL) agent for physical control.To this end, we introduce Kinetix: an open-ended space of physics-based RL environments that can represent tasks ranging from robotic locomotion and grasping to video games and classic RL environments, all within a unified framework.Kinetix makes use of our novel hardware-accelerated physics engine Jax2D that allows us to cheaply simulate billions of environment steps during training.Our trained agent exhibits strong physical reasoning capabilities in 2D space, being able to zero-shot solve unseen human-designed environments. Furthermore, fine-tuning this general agent on tasks of interest shows significantly stronger performance than training an RL agent *tabula rasa*. This includes solving some environments that standard RL training completely fails at.We believe this demonstrates the feasibility of large scale, mixed-quality pre-training for online RL and we hope that Kinetix will serve as a useful framework to investigate this further.

Applications · Physics

YinZhangHao Zhou, Zixi Gan, Shishir Pandey, Linfeng Zhang, QIANGQIANG GU

Predicting quantum operator matrices such as Hamiltonian, overlap, and density matrices in the density functional theory (DFT) framework is crucial for material science. Current methods often focus on individual operators and struggle with efficiency and scalability for large systems. Here we introduce a novel deep learning model, SLEM (strictly localized equivariant message-passing), for predicting multiple quantum operators that achieves state-of-the-art accuracy while dramatically improving computational efficiency. SLEM's key innovation is its strict locality-based design for equivariant representations of quantum tensors while preserving physical symmetries. This enables complex many-body dependency without expanding the effective receptive field, leading to superior data efficiency and transferability. Using an innovative SO(2) convolution and invariant overlap parameterization, SLEM reduces the computational complexity of high-order tensor products and is, therefore, capable of handling systems requiring the $f$ and $g$ orbitals in their basis sets. We demonstrate SLEM's capabilities across diverse 2D and 3D materials, achieving high accuracy even with limited training data. SLEM's design facilitates efficient parallelization, potentially extending DFT simulations to systems with device-level sizes, opening new possibilities for large-scale quantum simulations and high-throughput materials discovery.

Yijie Guo, Bingjie Tang, Iretiayo Akinola, Dieter Fox, Abhishek Gupta, Yashraj Narang

Enabling robots to learn novel tasks in a data-efficient manner is a long-standing challenge. Common strategies involve carefully leveraging prior experiences, especially transition data collected on related tasks. Although much progress has been made for general pick-and-place manipulation, far fewer studies have investigated contact-rich assembly tasks, where precise control is essential. We introduce SRSA} (Skill Retrieval and Skill Adaptation), a novel framework designed to address this problem by utilizing a pre-existing skill library containing policies for diverse assembly tasks. The challenge lies in identifying which skill from the library is most relevant for fine-tuning on a new task. Our key hypothesis is that skills showing higher zero-shot success rates on a new task are better suited for rapid and effective fine-tuning on that task. To this end, we propose to predict the transfer success for all skills in the skill library on a novel task, and then use this prediction to guide the skill retrieval process. We establish a framework that jointly captures features of object geometry, physical dynamics, and expert actions to represent the tasks, allowing us to efficiently learn the transfer success predictor. Extensive experiments demonstrate that SRSA significantly outperforms the leading baseline. When retrieving and fine-tuning skills on unseen tasks, SRSA achieves a 19% relative improvement in success rate, exhibits 2.6x lower standard deviation across random seeds, and requires 2.4x fewer transition samples to reach a satisfactory success rate, compared to the baseline. In a continual learning setup, SRSA efficiently learns policies for new tasks and incorporates them into the skill library, enhancing future policy learning. Furthermore, policies trained with SRSA in simulation achieve a 90% mean success rate when deployed in the real world. Please visit our project webpage https://srsa2024.github.io/.

Probabilistic Methods · Bayesian Models and Methods

Hongkai Zheng, Wenda Chu, Bingliang Zhang, Zihui Wu, Austin Wang, Berthy Feng, Caifeng Zou, Yu Sun, Nikola Kovachki, Zachary Ross 等

Plug-and-play diffusion priors (PnPDP) have emerged as a promising research direction for solving inverse problems. However, current studies primarily focus on natural image restoration, leaving the performance of these algorithms in scientific inverse problems largely unexplored. To address this gap, we introduce \textsc{InverseBench}, a framework that evaluates diffusion models across five distinct scientific inverse problems. These problems present unique structural challenges that differ from existing benchmarks, arising from critical scientific applications such as optical tomography, medical imaging, black hole imaging, seismology, and fluid dynamics. With \textsc{InverseBench}, we benchmark 14 inverse problem algorithms that use plug-and-play diffusion priors against strong, domain-specific baselines, offering valuable new insights into the strengths and weaknesses of existing algorithms. To facilitate further research and development, we open-source the codebase, along with datasets and pre-trained models, at [https://devzhk.github.io/InverseBench/](https://devzhk.github.io/InverseBench/).

Deep Learning · Generative Models and Autoencoders

Jan-Hendrik Bastek, WaiChing Sun, Dennis Kochmann

Generative models such as denoising diffusion models are quickly advancing their ability to approximate highly complex data distributions. They are also increasingly leveraged in scientific machine learning, where samples from the implied data distribution are expected to adhere to specific governing equations. We present a framework that unifies generative modeling and partial differential equation fulfillment by introducing a first-principle-based loss term that enforces generated samples to fulfill the underlying physical constraints. Our approach reduces the residual error by up to two orders of magnitudes compared to previous work in a fluid flow case study and outperforms task-specific frameworks in relevant metrics for structural topology optimization. We also present numerical evidence that our extended training objective acts as a natural regularization mechanism against overfitting. Our framework is simple to implement and versatile in its applicability for imposing equality and inequality constraints as well as auxiliary optimization objectives. Code is available at https://github.com/jhbastek/PhysicsInformedDiffusionModels.

Yunhao Luo, Yilun Du

Large video models, pretrained on massive quantities of amount of Internet video, provide a rich source of physical knowledge about the dynamics and motions of objects and tasks.However, video models are not grounded in the embodiment of an agent, and do not describe how to actuate the world to reach the visual states depicted in a video.To tackle this problem, current methods use a separate vision-based inverse dynamic model trained on embodiment-specific data to map image states to actions. Gathering data to train such a model is often expensive and challenging, and this model is limited to visual settings similar to the ones in which data is available.In this paper, we investigate how to directly ground video models to continuous actions through self-exploration in the embodied environment -- using generated video states as visual goals for exploration.We propose a framework that uses trajectory level action generation in combination with video guidance toenable an agent to solve complex tasks without any external supervision, e.g., rewards, action labels, or segmentation masks.We validate the proposed approach on 8 tasks in Libero, 6 tasks in MetaWorld, 4 tasks in Calvin, and 12 tasks in iThor Visual Navigation. We show how our approach is on par with or even surpasses multiple behavior cloning baselines trained on expert demonstrations while without requiring any action annotations.

Applications · Chemistry and Drug Discovery

Yunyang Li, Zaishuo Xia, Lin Huang, Xinran Wei, Samuel Harshe, Han Yang, Erpai Luo, Zun Wang, Jia Zhang, Chang Liu 等

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.

Applications · Physics

Shihao Shao, Haoran Geng, Zun Wang, Qinghua Cui

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. Freeing up the design space can greatly improve the model's expressiveness while simultaneously decreasing computational demands. To reach this goal, we utilize a mathematical proposition, invariance transitivity, to show that implementing the CG transform layer on the permutation-invariant abstract edges allows complete freedom in the design of the layer without compromising the overall permutation equivariance. 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 network designs. To demonstrate this, the recent SOTA, QuinNet, is also enhanced under our paradigm. Code: https://github.com/ShihaoShao-GH/FreeCG.

Applications · Computer Vision

Rongfeng Lu, Hangyu Chen, Zunjie Zhu, Yuhang Qin, Ming Lu, Le zhang, Chenggang Yan, anke xue

Thermography is especially valuable for the military and other users of surveillance cameras. Some recent methods based on Neural Radiance Fields (NeRF) are proposed to reconstruct the thermal scenes in 3D from a set of thermal and RGB images. However, unlike NeRF, 3D Gaussian splatting (3DGS) prevails due to its rapid training and real-time rendering. In this work, we propose ThermalGaussian, the first thermal 3DGS approach capable of rendering high-quality images in RGB and thermal modalities. We first calibrate the RGB camera and the thermal camera to ensure that both modalities are accurately aligned. Subsequently, we use the registered images to learn the multimodal 3D Gaussians. To prevent the overfitting of any single modality, we introduce several multimodal regularization constraints. We also develop smoothing constraints tailored to the physical characteristics of the thermal modality.Besides, we contribute a real-world dataset named RGBT-Scenes, captured by a hand-hold thermal-infrared camera, facilitating future research on thermal scene reconstruction. We conduct comprehensive experiments to show that ThermalGaussian achieves photorealistic rendering of thermal images and improves the rendering quality of RGB images. With the proposed multimodal regularization constraints, we also reduced the model's storage cost by 90\%. Our project page is at https://thermalgaussian.github.io/.