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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/

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 · 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.

Applications · Everything Else

Haoyi Zhang, Kairong Guo, Bojie Zhang, Yibo Lin, Runsheng Wang

Standard cells form the building blocks of digital circuits, so their delay and power critically influence chip-level performance; yet characterization (can be understood as evaluation of cell delay and power) still relies on slow simulation sweeps, and many fast predictors ignore layout geometry, missing coupling and layout-dependent effects. The challenge is to jointly represent layout geometry and netlist topology so models capture fine-grained spatial details together with structural connectivity for accurate performance prediction. We introduce \textbf{FusionCell}, a dual-modality predictor that treats routed layout geometry and netlist topology as inputs and fuses them explicitly in a unified model. A DeiT encoder processes three-layer routed layouts, while a graph transformer models heterogeneous device/net graphs. The modalities are integrated through a \textbf{topology-guided} mechanism, where the netlist acts as a structural ``map'' to actively query relevant physical regions in the layout for joint geometric and topological reasoning. We build a 7nm dataset based on the ASAP7 PDK with over 19.5k cells spanning 149 types using automatic tools, targeting six metrics: signal rise/fall delay, transition, and power. Experimental results demonstrate that \textbf{FusionCell} reduces regression error (average MAPE 0.92\%) and improves Spearman/Kendall ranking over baselines, while accelerating the characterization process by orders of magnitude compared to circuit simulation.

Applications · Computer Vision

Siqi Luo, Huayu Zheng, Jianghan Shen, Yi Xin, Luxin Xu, Jiyao Liu, Xinyu Zhang, Hang Zhou, Pengyu Xie, Xiaohui Li 等

The paradigm of visual generation is rapidly shifting from single-image conditioning toward multi-image conditioning, making the ability to synthesize and edit images based on multiple visual references a critical capability. Despite this trend, existing benchmarks remain largely limited to single-reference scenarios or narrowly defined tasks, leaving model behavior under complex multi-concept composition insufficiently explored. To bridge this gap, we introduce **MICE-Bench**, a comprehensive benchmark for **M**ulti-reference **I**mage **C**reation and **E**diting. The benchmark is designed around three core principles: 1) heterogeneous concept composition across seven visual dimensions; 2) varying levels of constraint density, ranging from dual-concept to seven-concept configurations; 3) concept-centric data construction and benchmark evaluation, enabling fine-grained analysis of interactions among multiple concepts. MICE-Bench consists of 3,119 high-quality test cases within a unified concept space. Using an 8-dimensional evaluation metric, we systematically evaluate 13 state-of-the-art models. Our results show that although closed-source models maintain a clear performance advantage, all models experience notable degradation in concept consistency and physical realism as concept complexity increases.This indicates that current models rely on superficial composition rather than genuine multi-concept synthesis, highlighting substantial room for future improvement.

Applications · Chemistry, Physics, and Earth Sciences

Jules Berman, Tobias Blickhan, Benjamin Peherstorfer

Many stochastic physical systems evolve smoothly over time in the sense that the distribution of states changes regularly with time. The precise transition from current to next state is often modeled as the interplay of a smooth map and an explicit source of randomness. Stochastic Lifting leverages this premise by attaching an independent, high-dimensional random label to each state transition in the training data and fitting a transition map from the current state and label to the next state using a standard regression loss. The labels act as auxiliary coordinates that let the model represent multiple plausible outcomes for similar current states, avoiding collapse to a mean prediction in the finite-sample size regime. At inference, drawing fresh labels and rolling the map forward generates diverse trajectories with a single network evaluation per time step, with the smoothness bias of the learned map supporting accurate sampling in practice.

Deep Learning · Robustness

Jiayu Xiong, Jing Wang, Qi Zhang, Wanlong Wang, Jun Xue

Real-world multimodal systems must be robust against low-quality data, such as sensor noise, incomplete multimodal data and conflicting inputs. However, existing trustworthy fusion methods rely on the model's own prediction confidence to judge data quality. This creates a circular dependency: when a model is confident but wrong (overconfident), these methods fail to detect the error. To break this loop, we propose Geometry-based Multimodal Fusion (GMF). Instead of relying on predictions, we evaluate reliability by measuring the physical effort required to map input data back to the valid data manifold. We implement this using Diffusion Schrödinger Bridges with Rectified Flow, which allows us to calculate Transport Energy as a direct metric for quality. The logic is simple: valid data sits on the manifold (low energy), while noisy, incomplete data or conflicting data requires high energy to be restored. This geometric metric acts as an independent judge, effectively flagging unreliable inputs even when the classifier is fooled. Extensive experiments demonstrate that GMF significantly improves robustness against severe sensor noise and semantic conflicts compared to confidence-based baselines.

Deep Learning · Large Language Models

Junze Zhu, Weihao Chen, Xuanwang Zhang, Zhen Wu, Xinyu Dai

The transition from single-turn models to Multi-Agent Systems (MAS) promises enhanced problem-solving capabilities, yet the centralized orchestration topology remains a critical point of fragility. To analyze this, we propose a Mean-Field Entropy Dynamics framework, modeling the orchestration process as a system governed by the competing forces of task resolution and cumulative context loading. To facilitate high-resolution validation, we introduce Inverse Workflow Generation (IWG), a multi-agent pipeline that synthesizes process-verifiable, high-complexity benchmarks with dense intermediate checkpoints. We demonstrate that our entropy dynamics model fits empirical trajectories, providing physically interpretable parameters that quantify system stability and performance collapse. Crucially, our analysis uncovers a ``Reasoning Trap": while reasoning-heavy models excel in isolated tasks, they frequently fail as orchestrators due to context squeezing. By elucidating the physical mechanisms underlying the Orchestrator and quantifying systemic uncertainty, our findings offer insights for the architectural design development of Multi-Agent Systems in prospective research.

Applications · Chemistry, Physics, and Earth Sciences

Ali Ramlaoui, Alexandre Duval, Hannah Bull, Victor Schmidt, Hugues Talbot, Fragkiskos Malliaros, Joseph Musielewicz

Machine learning interatomic potentials (MLIPs) achieve excellent accuracy when trained on large Density Functional Theory (DFT) data. To be useful in practice, they must often be adapted to target chemistries using small and expensive task-specific datasets. However, MLIPs transfer inconsistently across domains, with representations that often loose accessible composition and structure information. To address this, we present TriForces, a model-agnostic three-stream framework that separates composition and structure information, combined with self-supervised learning to preserve transferable representations. TriForces improves performance on MatBench and QM9 over baselines without needing DFT labels and enables efficient similar structure retrieval through its learned latent space. On OMat24, in limited-data training regime, TriForces reduces energy MAE by 57\% at 20K samples only and improves force MAE across sample sizes. We release pretrained TriForces variants across multiple MLIP architectures with code at https://anonymous.4open.science/r/triforces-063E.

Applications · Computer Vision

Haifeng Zhao, Wenbo Zhao, Xuemei Luo, Lei-Lei Ma, Dengdi Sun

Scene Graph Generation (SGG) paradigms predominantly model relationships as static, unidirectional mappings ($s \to o$), effectively treating objects as passive recipients of actions. This formulation suffers from an inherent \textit{unidirectional bias}, violating the physical reality that visual interactions are intrinsically reciprocal. Consequently, existing models often fail to maintain logical self-consistency when the reasoning anchor shifts from the subject to the object. To rectify this cognitive deficiency, we establish the Mutual-Perspective Inverse Relations (MPIR) principle, positing that a robust visual representation must satisfy logical consistency across dual perspectives. Guided by this principle, we propose the \textbf{Reciprocal Perspective Calibration (RPC)} framework, a model-agnostic framework that operationalizes MPIR via a novel Adaptive Inverse-Relation Augmentation (AIRA) strategy. Furthermore, we introduce Hypernym-Guided Prompts (HGP) to bridge the gap between semantic context and computational efficiency in vision-language models, enabling precise modeling of inverse relations. Extensive experiments demonstrate that RPC not only achieves competitive performance on standard benchmarks but also significantly enhances the model's capability to understand inverse relations, as verified by a new inverse consistency evaluation protocol, demonstrating the cognitive robustness of our method.

Applications · Chemistry, Physics, and Earth Sciences

Xudong Ling, Lichaorong, Huang Tianxi, Qian Dong, Guiduo Duan

Short-term precipitation nowcasting is inherently under-constrained due to limited historical observation windows: identical observations can lead to multiple plausible future trajectories, especially for extreme events. Existing generative methods rely solely on visual features and lack explicit constraints on precipitation motion semantics, resulting in ambiguous dynamics, blurred details, and unstable predictions. We propose LangPrecip, the first language-guided precipitation nowcasting framework, and contribute LangPrecip-160K, a large-scale radar-text paired dataset with 160K annotated sequences. LangPrecip addresses the under-constrained challenge by leveraging natural-language motion descriptions as explicit semantic constraints to reduce motion ambiguity and introducing a dual-path wavelet consistency unfolding decoder that enforces physical data fidelity during latent-to-pixel reconstruction. By reformulating nowcasting as semantically constrained trajectory generation under the Rectified Flow paradigm with model-based decoder optimization, LangPrecip produces sharper and more physically consistent forecasts. Experiments on Swedish and MRMS benchmarks demonstrate substantial improvements over state-of-the-art vision-only methods, achieving over 60\% and 19\% relative gains in heavy-rainfall CSI at 80-minute lead time with enhanced spatial detail preservation.

Applications · Robotics

Qiwei Wu, Rui Zhang, Xin Xiang, Tao Li, Weihua Zhang, Junjie Lai, Renjing Xu

Tactile sensing is essential for robots to achieve human-like gentle manipulation capabilities. However, existing Vision-Language-Action (VLA) models struggle to exploit tactile feedback for gentle manipulation due to the scarcity of aligned vision-tactile-language data and the lack of effective closed-loop force feedback mechanisms. To address these challenges, we introduce Tabero, a benchmark and model suite for gentle, language-conditioned robotic manipulation that demands fine-grained contact force perception. First, the Tabero benchmark addresses the scarcity of tactile data by presenting a data-efficient pipeline that repurposes open-source robot manipulation trajectories to generate a diverse set of vision-tactile-language tasks, and establishes a multidimensional evaluation protocol that measures task success alongside physical interaction quality. Second, we propose Tabero-VTLA, a Vision-Tactile-Language-Action architecture featuring a decoupled force-position command interface; the resulting force-position commands are executed by a fixed hybrid controller to enable real-time, force-aware manipulation. Evaluated on Tabero, our model maintains high task success while reducing average grip force by over 70% under gentle instructions, demonstrating its ability to modulate interaction forces based on multimodal experience.

Deep Learning · Generative Models and Autoencoders

Liangbing Zhao, Le Zhuo, Sayak Paul, Hongsheng Li, Mohamed Elhoseiny

Instruction-based image editing has achieved remarkable success in semantic alignment, yet state-of-the-art models frequently fail to render physically plausible results when editing involves complex causal dynamics, such as refraction or material deformation. We attribute this limitation to the dominant paradigm that treats editing as a discrete mapping between image pairs, which provides only boundary conditions and leaves transition dynamics underspecified. To address this, we reformulate physics-aware editing as predictive physical state transitions and introduce PhysicTran38K, a large-scale video-based dataset comprising 38K transition trajectories across five physical domains, constructed via a two-stage filtering and constraint-aware annotation pipeline. Building on this supervision, we propose PhysicEdit, an end-to-end framework equipped with a textual-visual dual-thinking mechanism. It combines a frozen Qwen2.5-VL for physically grounded reasoning with learnable transition queries that provide timestep-adaptive visual guidance to a diffusion backbone. Experiments show that PhysicEdit improves over Qwen-Image-Edit by 5.9\% in physical realism and 10.1\% in knowledge-grounded editing, setting a new state-of-the-art for open-source methods, while remaining competitive with leading proprietary models.

Applications · Chemistry, Physics, and Earth Sciences

Jun Chen, Yan Fang, Minghui Qiu, Yueran Qiu, Lin CHEN, Shuxin Zhong, Yu ZHANG, Kaishun WU

Nowcasting forms the first line of defense against rapidly evolving weather hazards, where even minutes of delay can lead to severe societal impacts. However, existing systems predominantly extrapolate 2D radar reflectivity, which struggles under rapid intensification regimes. We introduce \N, a multi-scale modeling framework that enables coherent reconstruction of the three-dimensional evolution of convective systems while explicitly conditioning on the ambient environment. \N\ integrates multi-source observations—including radar, satellite, and station—with reanalysis fields through two components: (i) \texttt{\ComponentA} that explicitly disentangles convective system state form vertical thermodynamic coupling and large-scale environmental forcing; (ii) \texttt{\ComponentB} that predicts future echos by adaptively aggregating cross-layer interactions conditioned on evolving environmental conditions. To support comprehensive evaluation, we build a new benchmark \texttt{StormBench} that integrates observational and reanalysis data across regions. On this benchmark,~\N\ consistently achieves the best performance, reducing MAE by 12.4\% and improving the mCSI by 34.0\%. \textit{Dataset and code will be released after the review process}.

Applications · Computer Vision

Xingjian Ran, Shujie Zhang, Weipeng Zhong, Luo Li, Bo Dai

Generating high-fidelity 3D indoor scenes remains a significant challenge due to data scarcity and the complexity of modeling intricate spatial relations. Current methods often struggle to scale beyond training distribution to dense scenes or rely on Large Language Models (LLMs) that lack the ability for precise spatial reasoning. Building on top of the observation that object placement relies mainly on local dependencies instead of information-redundant global distributions, in this paper, we propose **Pair2Scene**, a novel procedural generation framework, for scene generation based on a set of *learned procedural rules*. These rules mainly capture two types of inter-object relations, namely *support relations* that follow physical hierarchies, and *functional relations* that reflect semantic links. We model these rules through a network, which estimates spatial position distributions of dependent objects conditioned on position and geometry of the anchor ones. Accordingly, we curate a dataset **3D-Pairs** from existing scene data to train the model. During inference, our framework can generate scenes by recursively applying our model. Extensive experiments demonstrate that our framework outperforms existing methods in generating complex environments that go beyond training data while maintaining physical and semantic plausibility.

Applications · Chemistry, Physics, and Earth Sciences

Martin Jankowiak, Yerdos Ordabayev, Rudraksh Tuwani, Henry Ward, Hunter Nisonoff, James McFarland, Gevorg Grigoryan

Despite its importance to applications in protein design, predicting protein properties like binding affinity and thermostability from sparse experimental data remains a significant challenge. Accordingly, we introduce a class of sequence kernels that exploit evolutionary substitution matrices as well as local linearity and demonstrate that the resulting Gaussian processes provide data-efficient models of protein property landscapes, frequently outperforming alternatives that rely on foundation model embeddings. Furthermore--by learning what are in effect structure-aware substitution matrices--we show that our kernels can readily incorporate structural information from foundation models. We demonstrate that these structure-conditioned kernels are well suited to multi-task learning across multiple protein property landscapes and can decisively outperform local supervised learning methods.

Deep Learning · Generative Models and Autoencoders

Zhao zuopeng, Ying Liu, xiaoyu Li, SuLuo, Lu Li, Wen L

Existing diffusion models have made significant progress in generating realistic images. However, their direct adaptation to remote sensing imagery often disregards intrinsic physical laws. This oversight frequently leads to spectral distortion and radiometric inconsistency, severely limiting the scientific utility of generated data. To address this issue, this paper introduces AnyBand-Diff, a novel spectral-prior-guided diffusion framework tailored for robust spectral reconstruction. Specifically, we design a Masked Conditional Diffusion backbone integrated with a dual stochastic masking strategy, empowering the model to recover complete spectral information from arbitrary band subsets. Subsequently, to ensure radiometric fidelity, a Physics-Guided Sampling mechanism is proposed, leveraging gradients from a differentiable physical model to explicitly steer the denoising trajectory toward the manifold of physically plausible solutions. Furthermore, a Multi-Scale Physical Loss is formulated to enforce rigorous constraints across pixel, region, and global levels in a joint manner. Extensive experiments confirm the effectiveness of AnyBand-Diff in generating reliable imagery and achieving accurate spectral reconstruction, contributing to the advancement of physics-aware generative methods for Earth observation.