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Applications · Chemistry, Physics, and Earth Sciences

Ryan Liu, Eric Qu, Tobias Kreiman, Samuel Blau, Aditi Krishnapriyan

Machine Learning Interatomic Potentials (MLIPs) sometimes fail to reproduce the physical smoothness of the quantum potential energy surface (PES), leading to erroneous behavior in downstream simulations that can be missed by standard energy and force regression evaluations. Existing evaluations, such as microcanonical molecular dynamics (MD), are computationally expensive and primarily probe near-equilibrium states. To improve evaluation metrics for MLIPs, we introduce the Bond Smoothness Characterization Test (BSCT). This efficient benchmark probes the PES via controlled bond deformations and detects instabilities, including discontinuities, artificial minima, and spurious forces, both near and far from equilibrium. We show that BSCT correlates strongly with MD stability at a fraction of the cost. To demonstrate how BSCT can guide iterative model design, we use an unconstrained Transformer backbone as a testbed, showing how refinements like differentiable $k$-nearest neighbors and temperature-controlled attention systematically reduce artifacts identified by the metric, resulting in an MLIP that simultaneously achieves strong accuracy and physical soundness. Our results establish BSCT as an "in-the-loop" proxy that alerts MLIP developers to physical challenges that are not captured by current MLIP evaluations.

Applications · Chemistry, Physics, and Earth Sciences

Eric Qu, Brandon Wood, Aditi Krishnapriyan, Zachary Ulissi

Machine-learning interatomic potentials (MLIPs) have advanced rapidly, with many top models relying on strong physics-based inductive bias. However, as models scale to larger systems like biomolecules and electrolytes, they struggle to accurately capture long-range (LR) interactions, leading current approaches to rely on explicit physics-based terms or components. In this work, we propose AllScAIP, a straightforward, attention-based, and energy-conserving MLIP model that scales to O(100 million) training samples. It addresses the long-range challenge using an all-to-all node attention component that is purely data-driven. Extensive ablations reveal that in low-data/small-model regimes, inductive biases improve sample efficiency. However, as data and model size scale, these benefits diminish or even reverse, while all-to-all attention remains critical for capturing LR interactions. Our model achieves state-of-the-art energy/force accuracy on molecular systems (OMol25), while being competitive on materials (OMat24) and catalysts (OC20). Furthermore, it enables stable, long-timescale MD simulations that accurately recover experimental observables, including density and heat of vaporization predictions.

Deep Learning · Large Language Models

Aiwei Liu, Minghua He, Shaoxun Zeng, Sijun Zhang, Linhao Zhang, Chuhan Wu, Wei Jia, Yuan Liu, Zhou Xiao, Jie Zhou

Autoregressive (AR) generation is the standard decoding paradigm for Large Language Models (LLMs), but its token-by-token nature limits parallelism at inference time. Diffusion Language Models (DLLMs) offer parallel decoding by recovering multiple masked tokens per step; however, in practice they often fail to translate this parallelism into speed gains over optimized AR engines (e.g., vLLM). A key reason is that many DLLMs rely on bidirectional attention, which breaks standard prefix KV caching. We propose WeDLM, a diffusion decoding framework built entirely on standard causal attention to make parallel generation prefix-cache friendly. The core idea is to let each masked position condition on all observed tokens while keeping a causal mask, achieved by Topological Reordering that moves observed tokens to the physical prefix while preserving their logical positions. Building on this, we introduce a streaming decoding procedure that continuously commits confident tokens into a growing left-to-right prefix, avoiding the stop-and-wait behavior common in block diffusion methods. Experiments show that WeDLM preserves the quality of strong AR backbones while delivering substantial speedups, approaching 3× on challenging reasoning benchmarks and up to 10× in low-entropy generation regimes; critically, our comparisons are against AR baselines served by vLLM under matched deployment settings.

Applications · Computer Vision

Hangwei Zhang, Armando Fortes, Tianyi Wei, Xingang Pan

Bokeh rendering and depth estimation share a fundamental optical connection, yet existing methods fail to fully exploit this reciprocity. Conventional bokeh pipelines rely heavily on noisy depth maps that inevitably introduce visual artifacts. Conversely, existing monocular depth models typically follow two flawed paradigms. Generative diffusion-based frameworks often lack consistent metric scale. Meanwhile, feed-forward metric depth models frequently fail in textureless or distant regions where defocus blur can provide geometric information. We propose BokehDepth, a two-stage framework that treats synthetic defocus as a supervision-free geometric signal. In the first stage, a physically grounded generative model produces calibrated bokeh stacks from a single sharp input without requiring prior depth input. Subsequently, a lightweight defocus-aware aggregation module integrates these stacks into the encoder of a depth estimation framework. This mechanism allows the model to extract consistent geometric features from the defocus dimension while keeping the decoder architecture unchanged. Experiments demonstrate that BokehDepth achieves superior visual bokeh fidelity compared to depth-dependent rendering baselines and consistently enhances the metric accuracy of state-of-the-art monocular depth models.

Aiwei Liu, Minghua He, Shaoxun Zeng, Sijun Zhang, Linhao Zhang, Chuhan Wu, Wei Jia, Yuan Liu, Zhou Xiao, Jie Zhou

Autoregressive (AR) generation is the standard decoding paradigm for Large Language Models (LLMs), but its token-by-token nature limits parallelism at inference time. Diffusion Language Models (DLLMs) offer parallel decoding by recovering multiple masked tokens per step; however, in practice they often fail to translate this parallelism into speed gains over optimized AR engines (e.g., vLLM). A key reason is that many DLLMs rely on bidirectional attention, which breaks standard prefix KV caching. We propose WeDLM, a diffusion decoding framework built entirely on standard causal attention to make parallel generation prefix-cache friendly. The core idea is to let each masked position condition on all observed tokens while keeping a causal mask, achieved by Topological Reordering that moves observed tokens to the physical prefix while preserving their logical positions. Building on this, we introduce a streaming decoding procedure that continuously commits confident tokens into a growing left-to-right prefix, avoiding the stop-and-wait behavior common in block diffusion methods. Experiments show that WeDLM preserves the quality of strong AR backbones while delivering substantial speedups, approaching 3× on challenging reasoning benchmarks and up to 10× in low-entropy generation regimes; critically, our comparisons are against AR baselines served by vLLM under matched deployment settings.

Theory · Deep Learning

Jakob Kramp, Javed Lindner, Moritz Helias

Training large neural networks exposes neural scaling laws for the generalization error, which points to a universal behavior across network architectures of learning in high dimensions. It was also shown that this effect persists in the limit of highly overparametrized networks as well as the Neural network Gaussian process limit. We here develop a principled understanding of the typical behavior of generalization in Neural Network Gaussian process regression dynamics. We derive a dynamical mean-field theory that captures the typical case learning dynamics: This allows us to unify multiple existing regimes of learning studied in the current literature, namely Bayesian inference on Gaussian processes, gradient flow with or without weight-decay, and stochastic Langevin training dynamics. Employing tools from statistical physics, the unified framework we derive in either of these cases yields an effective description of the high-dimensional microscopic behavior of networks dynamics in terms of lower dimensional order parameters. We show that collective training dynamics may be separated into the dynamics of N independent eigenmodes, whose evolution equations are only coupled through collective response functions and a common statistics of an effective, independent noise. Our approach allows us to quantitatively explain the dynamics of the generalization error by linking spectral and dynamical properties of learning on data with power law spectra, including phenomena such as neural scaling laws and the effect of early stopping.

Lei Lv, Yunfei Li, Yu Luo, Fuchun Sun, Xiao Ma

Iterative generative policies, such as diffusion models and flow matching, offer superior expressivity for continuous control but complicate Maximum Entropy Reinforcement Learning because their action log-densities are not directly accessible. To address this, we propose \textbf{Field Least-Energy Actor-Critic (FLAC)}, a likelihood-free framework that regulates policy stochasticity by penalizing the kinetic energy of the velocity field. Our key insight is to formulate policy optimization as a Generalized Schr\"odinger Bridge (GSB) problem relative to a high-entropy reference process (e.g., uniform). Under this view, the maximum-entropy principle emerges naturally as staying close to a high-entropy reference while optimizing return, without requiring explicit action densities. In this framework, kinetic energy serves as a physically grounded proxy for divergence from the reference: minimizing path-space energy bounds the deviation of the induced terminal action distribution. Building on this view, we derive an energy-regularized policy iteration scheme and a practical off-policy algorithm that automatically tunes the kinetic energy via a Lagrangian dual mechanism. Empirically, FLAC achieves superior or comparable performance on high-dimensional benchmarks relative to strong baselines, while avoiding explicit density estimation.

Deep Learning · Foundation Models

Ethan Roland, Murat Cubuktepe, Erick Martinez, Stijn Servaes, Keenan Pepper, Michael Vaiana, Diogo de Lucena, Judd Rosenblatt, Addie Foote, Cem Anil 等

AI developers face a dual-use dilemma. The same capability that helps one user cure a disease can help another synthesize one. This dilemma could be resolved by access control, granting different users access to different AI capabilities. A gold standard for access control would be to serve models with different capabilities to different users. However, training and deploying multiple models is prohibitively expensive. We address this challenge by developing gradient-routed mixture-of-experts (GR-MoE), a pretraining method that selectively updates experts to induce specialization. Ablating an expert at inference time removes its capability, approximating a model trained on filtered data. We evaluate GR-MoE on synthetic stories and realistic dual-use data spanning biology, cybersecurity, nuclear physics, and code. On realistic data, GR-MoE preserves performance on retained capabilities while achieving 30% compute efficiency on forget capabilities. GR-MoE limits recovery more effectively than post-hoc unlearning and preserves capabilities better than LoRA. GR-MoE's advantages improve when scaled from 48M to 2B parameters, approaching multiple data filtered models in a single training run.

General Machine Learning · Representation Learning

Weiling Li, Zhaoheng Shi, Jiajia Mi, Zhigang Liu, Jialiang Wang, Xin Luo

Latent Factorization-of-Tensors (LFT) models are an effective approach for relation extraction. Existing LFT models assume each mode of the target tensor corresponds to a entity set and the relationships between entity sets are bipartite graphs to explore the relationships among entities within a mode. However, when the topological structure of entities in a mode is known, for example, entities are ordered physical quantities, such as time or coordinates, the relation between such modes forms a more complicated system, i.e., aligned bipartite networks, and existing LFT models cannot accurately capture this structure. This work is the first to recognize and analyze this issue, and proposes an Asymmetric Latent Factorization-of-Tensors (ALFT) model to address it. ALFT can understand aligned bipartite networks in mode pairs of a tensor by imposing constraints between particular mode pairs in the tensor network. Experimental results on real-world datasets demonstrate the existence of this issue and confirm that the proposed ALFT model can effectively resolve it.

Applications · Chemistry, Physics, and Earth Sciences

Peijia Lin, Zihan Zhang, zhangrui zhao, Shaohao Rui, Junyi An, Yun-Fei Shi, Fenglei Cao, Weijie Ma, Yutong Lu

Generating periodic data---such as fractional atomic coordinates in crystal structures and phase patterns in compressive light-field (CLF) displays---is challenging because wrap-around boundaries complicate probabilistic modeling and learning. While Bayesian Flow Networks (BFNs) offer a powerful generative framework with strictly additive accuracy in Euclidean space, existing periodic adaptations typically sacrifice additivity and become sensitive to schedule heuristics. We introduce \emph{PeriodicBFN}, which embeds each periodic scalar into a two-dimensional unit-circle representation and performs Gaussian Bayesian updates in the resulting Cartesian space, thereby restoring strictly additive accuracy. To address invariance in periodic generative modeling, we further derive a Rao--Blackwellized objective that analytically marginalizes global periodic translations, producing a translation-invariant target with reduced gradient variance. Experiments on crystal structure prediction and multi-layer phase synthesis for CLF displays demonstrate improved training stability and strong performance. To our knowledge, this is the first work to extend periodic-data generative modeling to phase synthesis for modern glasses-free 3D display systems.

Applications · Robotics

Yuchen Wang, Jiangtao Kong, Sizhe Wei, Xiaochang Li, Haohong Lin, Hongjue Zhao, Tianyi Zhou, Lu Gan, Huajie Shao

Trajectory world models play a crucial role in robotic dynamics learning, planning, and control. While recent works have explored trajectory world models for diverse robotic systems, they struggle to scale to a large number of distinct system dynamics and overlook domain knowledge of physical structures. To address these limitations, we introduce *WestWorld*, a kno**W**ledge-**E**ncoded **S**calable **T**rajectory **World** model for diverse robotic systems. To tackle the scalability challenge, we propose a novel system-aware Mixture-of-Experts (Sys-MoE) that dynamically combines and routes specialized experts for different robotic systems via a learnable system embedding. To further enhance zero-shot generalization, we incorporate domain knowledge of robot physical structures by introducing a structural embedding that aligns trajectory representations with morphological information. After pretraining on 89 complex environments spanning diverse morphologies across both simulation and real-world settings, *WestWorld* achieves significant improvements over competitive baselines in zero- and few-shot trajectory prediction. Additionally, it shows strong scalability across a wide range of robotic environments and significantly improves performance on downstream model-based control for different robots. Finally, we deploy our model on a real-world Unitree Go1, where it demonstrates stable locomotion performance ([see our demo on the website](https://westworldrobot.github.io/)).

Applications · Robotics

Kaixin Chai, Hyunjun Lee, Joseph Lim

Determining where to execute the manipulation policy is a fundamental challenge in mobile manipulation. Most approaches have formulated this as a geometric search problem, prioritizing physical reachability. However, given the high sensitivity of modern learning-based manipulation policies, geometric criteria alone are insufficient. Optimal performance requires base positioning that is aware of the policy's preference. While recent works have attempted to address this, they remain limited in practicality due to reliance on pre-built scene reconstruction and slow inference. In this work, we introduce N2M that systematically reformulates the approach to base positioning problem, naturally overcoming limitations of previous methods. Our key insight is that policy preferences are inherent to the local scene structure and can be effectively learned from the policy rollouts. Technically, we propose a novel _viewpoint augmentation_ strategy that enables the model to learn robust, viewpoint-invariant pose preferences with remarkable data efficiency. Extensive experiments demonstrate that N2M achieves state-of-the-art performance, outperforming both non-policy-aware baselines and recent policy-aware alternatives. Furthermore, we provide a comprehensive analysis highlighting N2M’s broad applicability, generalization capabilities, and data efficiency. Anonymized project website: https://nav2manip.github.io

Applications · Chemistry, Physics, and Earth Sciences

Shreshth Malik, Tiarnan Doherty, Panagiotis Tigas, Muhammed Razzak, Stephen Roberts, Aron Walsh, Yarin Gal

Existing benchmarks for computational materials discovery primarily evaluate static predictive tasks or isolated computational sub-tasks. While valuable, these evaluations neglect the inherently iterative and adaptive nature of scientific discovery. We introduce MAterials Discovery Environments (MADE), a novel framework for benchmarking end-to-end autonomous materials discovery pipelines. MADE simulates closed-loop discovery campaigns in which an agent or algorithm proposes, evaluates, and refines candidate materials under a constrained oracle budget, capturing the sequential and resource-limited nature of real discovery workflows. We formalize discovery as a search for thermodynamically stable compounds relative to a given convex hull, and evaluate efficacy and efficiency via comparison to baseline algorithms. The framework is flexible; users can compose discovery agents from interchangeable components such as generative models, filters, and planners, enabling the study of arbitrary workflows ranging from fixed pipelines to fully agentic systems with tool use and adaptive decision making. We demonstrate this by conducting systematic experiments across a family of systems, enabling ablation of components in discovery pipelines, and comparison of how methods scale with system complexity.

Applications · Chemistry, Physics, and Earth Sciences

Minjun Park, Joseph Stitt, Robert Clapp, Ilan Naiman, Artem Goncharuk, Kevin Smith

We introduce SeisMark, a large-scale open benchmark designed to bridge the gap between verifiable ground truth and realistic texture in 3D seismic fault detection. Using a novel pipeline merging procedural geology with diffusion-based synthesis, we produce domain-realistic (survey-specific) textured volumes that expose significant brittleness in existing models masked by simplified physics data. Experiments demonstrate that SeisMark acts as a rigorous discriminator, distinguishing robust modern architecture from legacy model that suffers performance collapse under realistic domain shifts. We release this benchmark to the community to serve as a verifiable standard for developing trustworthy, deployment-ready AI for safety-critical subsurface applications.

Deep Learning · Foundation Models

Yiming Zhong, Yaoyu He, Zemin Yang, Pengfei Tian, Yifan Huang, Qingqiu Huang, Xinge Zhu, Yuexin Ma

Bridging high-level semantic understanding with low-level physical control remains a persistent challenge in embodied intelligence, stemming from the fundamental spatiotemporal scale mismatch between cognition and action. Existing generative policies typically adopt a "Generation-from-Noise" paradigm, which disregards this disparity, leading to representation inefficiency and optimization "Loss Collapse". In this work, we propose ResVLA, a novel architecture that shifts the paradigm to "Refinement-from-Intent". Recognizing that robotic motion naturally decomposes into global intent and local dynamics, ResVLA utilizes spectral analysis to decouple control into a deterministic low-frequency anchor and a stochastic high-frequency residual. By anchoring the generative process on the predicted intent, our model focuses strictly on refining local dynamics via a residual diffusion bridge. Extensive evaluations on LIBERO and the challenging LIBERO-Plus benchmarks demonstrate that ResVLA achieves state-of-the-art performance. Notably, our approach exhibits exceptional robustness against semantic drift and kinematic perturbations while achieving significantly faster convergence than standard generative baselines.

Applications · Chemistry, Physics, and Earth Sciences

Sungwon Kim, Juho Song, Seungmin Shin, Guimok Cho, Sangkook Kim, Chanyoung Park

Deep learning surrogates for 3D Partial Differential Equations (PDEs) often fail to generalize across geometric transformations because they depend heavily on specific coordinate systems. While equivariant networks offer a solution, they typically rely on local operations in the spatial domain, making the global receptive field—essential for PDE dynamics—computationally expensive. Conversely, Fourier Neural Operators (FNOs) efficiently capture global interactions, yet establishing 3D equivariance within them remains impractical due to the prohibitive cost of spectral group convolutions. To bridge this gap, we introduce EqGINO, a geometrically robust framework that enforces isotropy in the spectral domain. By design, EqGINO guarantees exact equivariance to the discrete symmetries inherent to the discretized computational domain. Beyond this discrete guarantee, our structural prior enables effective generalization to arbitrary continuous orientations even with a limited number of SE(3)-transformed training samples. Consequently, our method robustly models coordinate-invariant physical laws on complex irregular 3D geometries. Our code is available at https://anonymous.4open.science/r/EqGINO/

Applications · Chemistry, Physics, and Earth Sciences

Yotam Peled, David Zenati, Eliya Nachmani

Realizing the full potential of quantum computation requires Quantum Error Correction (QEC). QEC reduces error rates by encoding logical information across redundant physical qubits, enabling errors to be detected and corrected. A common decoder used for this task is Minimum Weight Perfect Matching (MWPM) a graph-based algorithm that relies on edge weights to identify the most likely error chains. In this work, we propose a data-driven decoder named Neural Minimum Weight Perfect Matching (NMWPM). Our decoder utilizes a hybrid architecture that integrates Graph Neural Networks (GNNs) to extract local syndrome features and Transformers to capture long-range global dependencies, which are then used to predict dynamic edge weights for the MWPM decoder. To facilitate training through the non-differentiable MWPM algorithm, we formulate a novel proxy loss function that enables end-to-end optimization. Our findings on the toric code under depolarizing noise demonstrate thresholds of 17.9\% and 10.95\%, nearing the 18.9\% and 11.0\% maximum likelihood bounds, highlighting the advantage of hybrid decoders that combine the predictive capabilities of neural networks with the algorithmic structure of classical matching.

Sonia Joseph, Quentin Garrido, Randall Balestriero, Matthew Kowal, Thomas Fel, Shahab Bakhtiari, Blake Richards, Michael Rabbat

A long-standing question in physical reasoning is whether video-based models need to rely on factorized representations of physical variables in order to make physically accurate predictions, or whether they can implicitly represent such variables in a distributed manner. While modern video world models achieve strong performance on intuitive physics benchmarks, it remains unclear which of these representational regimes they implement internally. Here, we present the first interpretability study to directly examine physical representations inside large-scale video encoders. Using layerwise probing, subspace geometry, patch-level decoding, and targeted attention ablations, we characterize where physical information becomes accessible and how it is organized within encoder-based video transformers. Across architectures, we identify a sharp intermediate-depth transition— which we call the \emph{Physics Emergence Zone}—at which physical variables become accessible. Physics-related representations peak shortly after this transition and degrade toward the output layers. Decomposing motion into explicit variables, we find that scalar quantities such as speed and acceleration are available from early layers onwards, whereas motion direction becomes accessible only at the Physics Emergence Zone. Notably, we find that direction is encoded through a high-dimensional population structure with circular geometry, requiring coordinated multi-feature intervention to control. These findings suggest that modern video models do not use factorized representations of physical variables like a classical physics engine. Instead, they use a distributed representation that is nonetheless sufficient for making physical predictions.

Applications · Robotics

Kunjal Panchal, Saayan Mitra, Sunav Choudhary, Victor Bursztyn, Somdeb Sarkhel, Hui Guan

LLM-based multi-agent embodied planning remains impractical due to prohibitively high execution latency. We identify failed actions as the dominant bottleneck, stemming from two core challenges: inaccurate state tracking under partial observability and inefficient coordination that produces redundant or conflicting actions. We introduce Mosaic, a runtime-efficient multi-agent planning framework that addresses both challenges. Mosaic maintains accurate yet lightweight state tracking through agent-centric semantic memory that stores objects in relative coordinates, enabling geometric transformations and coordination. It ensures efficient coordination through Integer Linear Programming that allocates actions at every planning step, enforcing physical feasibility and inter-agent coordination constraints. Across AI2-THOR and search-and-rescue benchmarks, Mosaic achieves 27–32% faster execution, 30–33% fewer LLM calls, 25–31% fewer steps, and 4–10% points higher success rates. These results demonstrate that efficient memory and constraint-guided coordination are critical for scalable, low-latency multi-agent planning.

Applications · Computer Vision

Keyou Zheng, Xuyang Su, Jiewu Leng

Parametric CAD is widely used in mechanical and product engineering, but current generative models still have difficulty producing assemblies that are both editable at the parameter level and consistent with inter-part constraints. Methods that generate meshes or history-free B-rep can represent multi-part shape, but they often lack the program structure and constraint logic needed for reliable downstream edits; in contrast, code-based CAD generation offers direct parametric control, yet most published settings and evaluations focus on single-part solids rather than constrained assemblies. We introduce SPADA (Self-testing Parametric Assembly Design Agent), a test-driven agent that synthesizes assembly code together with deterministic verification tests, and uses these tests as an executable contract for controllable generation. SPADA runs an iterative compile-test-repair loop with multimodal feedback, checking both specification logic and physical feasibility through programmatic constraints. To support evaluation, we release SPADA-Bench-Verified, a human-validated benchmark of real-world code-centric assemblies paired with deterministic tests and engineering-style constraints. Experiments show that SPADA could produces complex assemblies while maintaining geometric fidelity, supporting test-driven agents as a concrete path toward reliable, controllable CAD generation.