论文检索

Applications · Computer Vision

Guangze Shi, Yingjie Mi, Jia Shen, Feixue Shao, Jiarui Cao, Yexin Lai, Xueyu Liu, Rui Wang, Yongfei Wu, Mingqiang Wei

Optimizing prompts for foundation models like SAM represents a challenging high-dimensional black-box optimization problem, fundamentally plagued by the credit assignment ambiguity. To address this, we introduce PromptPilot, a task-agnostic reinforcement learning framework that structurally decomposes the search space into orthogonal semantic and spatial subspaces. Specifically, a centralized manager orchestrates two specialized agents, a feature agent ensuring semantic coherence and a physical agent maximizing spatial coverage, to navigate conflicting optimization objectives. Crucially, our reward mechanism synergizes global segmentation feedback with an efficient approximation of Shapley values, enabling fine-grained attribution of performance gains to individual prompt actions. PromptPilot functions as an inference-time optimization strategy without parameter updates. Extensive experiments demonstrate that our game-theoretic approach significantly improves segmentation performance and generalization, offering a principled solution for automated prompt engineering.

Deep Learning · Everything Else

Quang-Anh N.D., Kok-Seng Wong

WiFi-based human pose estimation offers privacy-preserving and occlusion-robust sensing, but current Transformer-based approaches suffer from quadratic complexity and lack explicit inductive biases for Channel State Information structure. We propose WiFi-Mamba, the first State Space Model architecture for WiFi-based 3D multi-person pose estimation. Our approach introduces three key contributions: (1) a Dual-Stream Selective State Space Model that processes amplitude and phase through parallel pathways with cross-stream state coupling to respect their distinct physical properties, (2) Selective State Attention for pose query decoding with SSM-derived sequential context, and (3) Persistent SSM Memory for temporal consistency across frames without recurrent memory explosion. Extensive experiments on the Person-in-WiFi 3D dataset, covering both single-person and multi-person scenarios, demonstrate 16-27% MPJPE reduction across varying numbers of persons while using only 4.4% of baseline parameters (2.14M vs. 48.2M), achieving superior efficiency-accuracy trade-offs particularly beneficial for edge deployment in privacy-sensitive continuous monitoring scenarios.

Applications · Chemistry, Physics, and Earth Sciences

Abdel-Rahim Mezidi, Jordan Patracone, Amaury Habrard

Operator splitting methods are at the foundation of many numerical solvers for partial differential equations. In parallel, unrolled and hybrid learning-based architectures have been introduced to enhance classical solvers, but their design is rarely linked to the underlying problem structure. In this work, we propose a unifying framework that explicitly links operator splitting algorithms from optimization with unrolled hybrid architectures. We show that each operator splitting scheme naturally defines an unrolled architecture, which recovers a wide range of existing plug-and-play and hybrid models as special cases. Using this framework, we design new unrolled hybrid architectures and validate them on benchmark fluid dynamics simulations, where they achieve improved accuracy and stability.

Applications · Robotics

Dezhong Tong, Jiawen Wang, Hengyi Zhou, Yinlong Shen, Xiaonan Huang, Mohammad Khalid Jawed

Many physical AI tasks are governed by implicit equilibrium: an agent actuates a subset of degrees of freedom (boundary DoFs), while the remaining free DoFs settle by minimizing a total potential energy. Even seemingly basic tasks such as bending a deformable linear object (DLO) to a target shape can exhibit strongly nonlinear behavior due to multi-stability: the same boundary conditions may yield multiple equilibrium shapes depending on the actuation trajectory. However, learning and control in such systems is brittle because the actuation-to-configuration map is defined only implicitly, and naive backpropagation through iterative equilibrium solvers is memory- and compute-intensive. We propose Neural Control, a boundary-control framework that computes trajectory-dependent, memory-efficient proxy gradients by differentiating equilibrium conditions via an adjoint formulation, avoiding unrolling of solver iterations. To improve robustness over long horizons, we integrate these sensitivities into a receding-horizon MPC scheme that repeatedly re-anchors optimization to realized equilibria and mitigates basin-switching in multi-stable regimes. We evaluate Neural Control in simulation and on physical robots manipulating DLOs, and show improved performance over gradient-free baselines such as SPSA and CEM.

Applications · Chemistry, Physics, and Earth Sciences

Aleix Segui, Wesley Armour

In AI for Science, physics-informed losses are becoming popular to train learned compressors, but their rate-distortion consequences are poorly understood. We formalise this problem via a geometric framework, showing that physics-aware compression is governed by the interaction of two Riemannian structures in latent space: a Hessian-based physics sensitivity geometry induced by the physical observable, and a rate geometry induced by the entropy model. This theoretical view yields an explicit mechanism for error allocation: the codec concentrates precision along spectrally stiff and rate-expensive directions, while pushing uncertainty into directions that are weakly sensed by the physical observable. We prove fundamental limits from this alignment: (i) rate-efficient preservation is theoretically possible only when physical sensitivity is strongly anisotropic, and (ii) when physics and fidelity are not spectrally aligned, improving physical observables at fixed rate provably worsens standard distortion. We validate these predictions across chaotic fluid dynamics simulations, and introduce simple geometric alignment diagnostics that anticipate when physics-aligned training will succeed.

Applications · Chemistry, Physics, and Earth Sciences

Yue Yu, Weiqi Chen, Binqing Wu, Dongliang Cui, Wanyi Jiang, Zongjiang Shang, Bo Wu, Liang Sun, Ling Chen

Accurate seasonal‑to‑interannual climate forecasting provides critical support for decision-making in agriculture, energy, and disaster preparedness. Current deterministic models often fail to capture climate uncertainty, while existing generative approaches oversimplify the system by neglecting key spatiotemporal dependencies and cross-scale interactions. To address these limitations, we introduce ClimateAR, an AutoRegressive generative model for probabilistic seasonal-to-interannual Climate forecasting. The framework incorporates two novel components: (1) an aligned tokenizer that bridges and aligns heterogeneous simulation and real-world data to improve transferability across domains, and (2) a mixed-scale conditioning mechanism that captures multi-scale climate interactions for robust probabilistic forecasting. Extensive evaluations on the ERA5 reanalysis dataset show that ClimateAR achieves state-of-the-art performance, improving anomaly correlation skill by 37.56\% on average compared to leading baselines. The Code is available at https://anonymous.4open.science/r/ClimateAR-956D.

Applications · Chemistry, Physics, and Earth Sciences

Zhuo Chen, Xinzhe Yuan, Jianshu Zhang, Jinzong Dong, Ruichen Zhou, Yingchun Niu, Tianhang Zhou, Yu Yang Fredrik Liu, Yuqiang Li, Nanyang Ye 等

The high cost and data scarcity in scientific exploration have motivated the use of large language models (LLMs) as knowledge-driven components in Bayesian optimization (BO). However, existing approaches typically embed LLMs directly into the sampling or surrogate modeling pipeline, without fully leveraging their significantly lower evaluation cost compared to real-world experiments. To address this limitation, we propose LLM-Accelerated Bayesian Optimization (LABO), a framework that combines LLM predictions with experimental observations within a single BO loop. LABO employs a gating mechanism to dynamically balance reliance on LLM predictions versus actual experiments. By leveraging inexpensive LLM evaluations to broadly explore the search space and reserving costly real experiments only for regions with high uncertainty, LABO achieves more sample-efficient optimization. We provide a theoretical analysis with a cumulative regret bound that formalizes this efficiency gain. Empirical results across diverse scientific tasks demonstrate that LABO consistently outperforms existing methods under identical experimental budgets. Our results suggest that LABO offers a practical and theoretically grounded approach for integrating LLMs into scientific discovery workflows.

Applications · Chemistry, Physics, and Earth Sciences

Junda Ying, Yuxuan Wang, Bowen Yang, Peijie Zhou, Lei Zhang

Inferring cellular trajectories from destructive snapshots is complicated by the challenges of stochasticity and non-conservative mass dynamics such as cell proliferation and apoptosis. Existing unbalanced Optimal Transport (OT) methods treat mass as a continuous fluid, performing inference at the population level. However, this macroscopic view often fails to capture the discrete, jump-like nature of birth-death events at single-cell resolution, which is essential for understanding lineage branching and fate decisions. We present **Unbalanced Schrödinger Bridge (USB)**, a simulation-free framework for learning underlying dynamics that effectively integrates both stochastic and unbalanced effects which also models the discrete, jump-like birth–death dynamics at single-cell resolution. Theoretically, USB provides a tractable solution to the Branching Schrödinger Bridge (BSB) problem, offering a rigorous microscopic interpretation where individual cells undergo both Brownian motion and discrete birth-death jumps. Technically, the method implements an efficient solver by introducing a simulation-free training objective that effectively scales to high-dimensional omics data. Empirically, we demonstrate on both simulated and real-world datasets that USB not only achieves trajectory reconstruction performance better than or comparable to deterministic baselines but also uniquely enables realistic discrete simulation of birth-death dynamics at single-cell resolution.

Applications · Chemistry, Physics, and Earth Sciences

Wentao Gao, Jiuyong Li, Lin Liu, Thuc Le, Jixue Liu, Yanchang Zhao, Yun Chen

Regional climate prediction presents unique challenges for time series foundation models, which typically process temporal patterns through a single-pass inference. Expert climatologists, in contrast, employ multi-scale temporal analysis and iterative refinement based on systematic error diagnosis. We present RGMR (Residual-Guided Multi-Resolution Refinement), an inference-time framework that adapts pre-trained foundation models to perform structured multi-scale reasoning for climate forecasting without parameter modification. Our approach combines hierarchical coarse-to-fine prediction refinement with residual-guided error correction; together, they systematically address prediction failures at each resolution level. Applied to drought forecasting using the Standardized Precipitation Evapotranspiration Index (SPEI), RGMR consistently enhances foundation model performance across diverse climate regions within an Australian regional area. Experimental results demonstrate substantial improvements over direct foundation model application, achieving up to 18.9\% reduction in mean squared error, 10.2\% reduction in root mean squared error, and 21.1\% relative gain in $R^2$ when applied to TimesFM, with the largest benefits observed in climatologically complex regions where multi-scale temporal dynamics are most pronounced. The framework's inference-time operation enables immediate deployment on existing operational climate prediction systems without model retraining, offering a practical solution for enhancing foundation model capabilities in specialized forecasting domains.

Applications · Chemistry, Physics, and Earth Sciences

Zhichao Han, Mengyi Chen, Qianxiao Li

Accurately modeling the macroscopic dynamics of high-dimensional microscopic systems is of broad interest across the sciences. Many data-driven approaches learn a low-dimensional latent state through an autoencoder trained for pointwise input reconstruction. These methods typically assume a fixed ordering of microscopic degrees of freedom in the input. However, in many settings such as particle systems the microscopic state is inherently unordered. This motivates an autoencoder framework that learns permutation-invariant latent representations. To this end, we adopt a permutation-invariant encoder and design the decoder to reconstruct the mass distribution centered at the observed points rather than per-sample reconstruction. We then jointly learn the macroscopic dynamics of the observables together with the latent states. We demonstrate the effectiveness and robustness of the proposed method across a range of microscopic settings, including learning the energy in interacting particle systems, predicting mixing dynamics in Lennard–Jones fluids, and modeling the stretching dynamics from videos of a more realistic polymer system.

Probabilistic Methods · Gaussian Processes

Tim Weiland, Philipp Hennig

Nonlinear conservation laws are at the heart of many of the most important dynamical systems in science and engineering. In practical applications, such systems are often subject to various sources of uncertainty, e.g. due to sparse or noisy measurements. Inferring physical quantities and fields of interest then becomes an ill-posed problem which both classical numerical methods and modern deep learning-based methods struggle to treat appropriately. Recent work has framed classical numerical methods as Bayesian inference under Gaussian process priors, resulting in a physics-aware treatment of uncertainties. Following this line of work, we develop a novel numerically conservative method for uncertainty-aware simulations of nonlinear conservation laws. Our method uses recent sparse approximation techniques to scale up to large-scale forward and inverse problems. For forward simulation, we match the accuracy of classical solvers while providing structurally meaningful uncertainty. On inverse problems, we recover posteriors over nonparametric source fields in seconds --- outperforming neural baselines that take minutes to produce a less accurate point estimate.

Applications · Chemistry, Physics, and Earth Sciences

Sirui Lu, Zhijing Jin, Terry Zhang, Pavel Kos, Juan Cirac, Bernhard Schölkopf

Large Language Models (LLMs) are rapidly advancing across diverse domains, yet their application in theoretical physics remains inadequate. While current models show competence in mathematical reasoning and code generation, we identify critical gaps in physical intuition, constraint satisfaction, and reliable reasoning that cannot be addressed through prompting alone. Physics demands approximation judgment, symmetry exploitation, and physical grounding that require AI agents specifically trained on physics reasoning patterns and equipped with physics-aware verification tools. We argue that LLM would require such domain-specialized training and tooling to be useful in real-world for physics research. We envision physics-specialized AI agents that seamlessly handle multimodal data, propose physically consistent hypotheses, and autonomously verify theoretical results. Realizing this vision requires developing physics-specific training datasets, reward signals that capture physical reasoning quality, and verification frameworks encoding fundamental principles. We call for collaborative efforts between physics and AI communities to build the specialized infrastructure necessary for AI-driven scientific discovery.

Applications · Chemistry, Physics, and Earth Sciences

Amir Bazzi, Ramy Nemer, Alves José, Elie Hachem

Learning-based surrogates for partial differential equations have recently matched the accuracy of classical solvers while achieving orders-of-magnitude speedups, predominantly in fluid settings and structured geometries. In contrast, robust surrogates for deformable solids remain underexplored, despite the presence of nonlinear elasticity, plasticity, and transient behavior that challenge standard architectures. We introduce a multigrid graph neural network for solid mechanics that couples an *encoder-processor-decoder* backbone with a physics-informed coarsening strategy. Instead of downsampling via geometric heuristics, our method scores nodes using a residual-based measure of local physical activity and preferentially retains regions of high strain or stress concentration, allocating multiscale capacity where it is most needed. This preserves long-range interactions through hierarchical message passing while improving stability over long rollouts. We evaluate on multiple datasets covering linear, nonlinear, and transient regimes, and observe consistent gains in accuracy and rollout stability compared to standard sampling baselines. Our results highlight the importance of physics-informed coarsening for scalable surrogate modeling in solid mechanics.

General Machine Learning · Representation Learning

Chankyo Kim, Sicheng Zhao, Minghan Zhu, Tzu-Yuan Lin, Maani Ghaffari

Many scientific and geometric problems exhibit general linear symmetries, yet most equivariant neural networks are built for compact groups or simple vector features, limiting their reuse on matrix-valued data such as covariances, inertias, or shape tensors. We introduce \textbf{Reductive Lie Neurons (ReLNs)}, an exactly $\mathrm{GL}(n)$-equivariant architecture that natively supports matrix-valued and Lie-algebraic features. ReLNs resolve a central stability issue for reductive Lie algebras by introducing a non-degenerate adjoint (conjugation)-invariant bilinear form, enabling principled nonlinear interactions and invariant feature construction in a single architecture that \textit{transfers across subgroups without redesign}. We demonstrate ReLNs on algebraic tasks with $\mathfrak{sl}(3)$ and $\mathfrak{sp}(4)$ symmetries, Lorentz-equivariant particle physics, uncertainty-aware drone state estimation via joint velocity--covariance processing, learning from 3D Gaussian-splat representations, and EMLP double-pendulum benchmark spanning multiple symmetry groups. ReLNs consistently match or outperform strong equivariant and self-supervised baselines while using substantially fewer parameters and compute, improving the accuracy–efficiency trade-off and providing a practical, reusable backbone for learning with broad linear symmetries.

Applications · Chemistry, Physics, and Earth Sciences

Maksim Zhdanov, Ana Lucic, Max Welling, Jan-Willem van de Meent

We introduce \textsc{Mosaic}, a probabilistic weather forecasting model that addresses two sources of spectral degradation in ML-based weather prediction: training to predict the ensemble mean deterministically and compressive encoding creating an information bottleneck. \textsc{Mosaic} combines learned functional perturbations for ensemble forecasting with block-sparse attention, a hardware-aligned formulation that shares keys and values across spatially adjacent queries, enabling each block to dynamically attend to the most relevant regions. By capturing arbitrarily long-range dependencies at linear cost, \textsc{Mosaic} processes high-resolution weather data without compression. On IFS HRES data, \textsc{Mosaic} at 1.5° resolution matches or outperforms models trained on 0.25° data, with individual ensemble members exhibiting near-perfect spectral alignment across all resolved frequencies.

Applications · Chemistry, Physics, and Earth Sciences

Michael McCabe, Payel Mukhopadhyay, Tanya Marwah, Bruno Régaldo-Saint Blancard, François Rozet, Cristiana Diaconu, Lucas Meyer, Kaze Wong, Hadi Sotoudeh, Alberto Bietti 等

Foundation models have transformed machine learning for language and vision, but achieving comparable impact in physical simulation remains a challenge. Data heterogeneity and unstable long-term dynamics inhibit learning from sufficiently diverse dynamics, while varying resolutions and dimensionalities challenge efficient training on modern hardware. Through empirical and theoretical analysis, we incorporate new approaches to mitigate these obstacles, including a harmonic-analysis–based stabilization method, load-balanced distributed 2D-3D training strategies, and compute-adaptive tokenization. Using these tools, we develop \Walrus, a transformer-based foundation model developed primarily for fluid-like continuum dynamics. \Walrus\ is pretrained on nineteen diverse scenarios spanning astrophysics, geoscience, rheology, plasma physics, acoustics, and classical fluids. Experiments show that \Walrus\ outperforms prior foundation models on both short- and long-term prediction horizons on downstream tasks and across the breadth of pretraining data, while ablation studies confirm the value of our contributions to forecast stability, training throughput, and transfer performance over conventional approaches.

Applications · Chemistry, Physics, and Earth Sciences

Louis Serrano, Rudy Morel, Jiequn Han, Edouard Oyallon, Shirley Ho

Neural operators have shown promise in learning solution maps of partial differential equations (PDEs), but they often struggle to generalize when test inputs lie outside the training distribution, such as novel initial conditions, unseen PDE coefficients or unseen physics. Prior works address this limitation with large scale multi physics pretraining followed by fine tuning, but this still requires examples from the new dynamics, falling short of true zero shot generalization. In this work, we propose a method to enhance generalization at test-time, i.e, without modifying pretrained weights.Building on DISCO, which provides a dictionary of neural operators trained across different dynamics, we introduce a neural operator splitting strategy that, at test time, searches over compositions of training operators to approximate unseen dynamics. On challenging out-of-distribution tasks including parameter extrapolation and novel combinations of physics phenomena, our approach achieves state-of-the-art zero shot generalization results, while being able to recover the underlying PDE parameters. These results underscore test-time computation as a key avenue for building flexible, compositional, and generalizable neural operators.

Applications · Chemistry, Physics, and Earth Sciences

danyang peng, Yang Chen, Yunlong Zhou, Xiaotong Yuan

Data Assimilation (DA) aims to integrate observations with model forecasts to estimate the state of dynamical systems. Despite the widespread application of diffusion-based assimilation methods, they remain constrained by the high dimensionality of atmospheric states and the reliance on imperfect state-observation mappings. This leaves regions lacking observations spatially unconstrained, leading to severe error accumulation and physical inconsistency.. In this paper, we propose LoPhyDA, a diffusion assimilation algorithm dual-guided by low-rank tensor and physical gradients. By leveraging the low-rank property of meteorological field, we employ tensor completion to exploit spatial continuity and dynamic correlations, reconstructing a globally informative dense field from sparse observations to serve as a global prior. This approach mitigates the information deficit inherent in sparse settings. The framework further incorporates physical constraints into the iterative denoising process, utilizing Partial Differential Equation (PDE) residual gradients to rectify the generative trajectory in real-time. Experimental results demonstrate that LoPhyDA outperforms state-of-the-art generative assimilation models in global weather prediction. It achieves robust and physically consistent assimilation, significantly reducing error accumulation in regions lacking observations.

General Machine Learning · Causality

Ramesh Arvind Naagarajan, Zühal Wagner, Stefan Streif

Model Predictive Control (MPC) is widely used to operate safety-critical infrastructure by predicting future trajectories and optimizing control actions. However, nonlinear dynamics, hard safety constraints, and numerical optimization often render individual control moves opaque to human operators, undermining trust and hindering deployment. This paper presents Hierarchical Causal Abduction (HCA), which combines (i) physics-informed reasoning via domain knowledge graphs, (ii) optimization evidence from Karush--Kuhn--Tucker (KKT) multipliers, and (iii) temporal causal discovery via the PCMCI algorithm to generate faithful, human-interpretable explanations for control actions computed by nonlinear MPC. Across three diverse control applications (greenhouse climate, building HVAC, chemical process engineering) with expert validation, HCA improves explanation accuracy by 53\% over LIME (0.478 vs. 0.311) using a single set of cross-domain parameters without per-domain tuning; domain-specific KKT-threshold calibration over 2--3 days further increases accuracy to 0.88. Ablation studies confirm that each evidence source is essential, with 32--37\% accuracy degradation when any component is removed, and HCA's ranking-and-validation methodology generalizes beyond MPC to other prediction-based decision systems, including learning-based control and trajectory planning.

Applications · Chemistry, Physics, and Earth Sciences

Yunlong Zhou, Chen Zhao, danyang peng, Fanfan Ji, Xiaotong Yuan

Accurate precipitation nowcasting is vital for disaster mitigation, but deep learning methods suffer a key trade-off: regression models produce over-smoothed, spectrally decaying predictions that blur convective details and violate turbulence power laws; diffusion models generate realistic yet unanchored hallucinations lacking physical grounding. We propose Spectral-Decoupled Iterative Refinement (SDIR), a deterministic framework that reformulates nowcasting as progressive frequency-decoupled refinement. SDIR first extracts a stable low-frequency synoptic skeleton, then iteratively refines high-frequency textures under physical constraints, eliminating both blurring and hallucinations. It features a dual-path design: the Synoptic Frequency-Guided Former (SFG-Former) with Scale-Adaptive Transformers for global structure, and the Fourier Residual Refiner (FR-Refiner) with Scale-Conditioned Fourier Neural Operators for fine residuals. A Physically-Consistent Power Spectral Density (PCPSD) loss with dynamic masking enforces turbulence-consistent spectral distribution. Experiments on three benchmarks show SDIR significantly outperforms SOTA in spatial accuracy while achieving spectral fidelity competitive with diffusion-based methods, enabling reliable high-resolution operational nowcasting.