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新论文 · v1arXiv:2611.16082

Gradient-Aware AI Agents for Autonomous Turbulence Model Discovery via Differentiable CFD

Yi Liu, Xiantao Fan, Mingqi Xu, Jian-Xun Wang

原文摘要

Turbulence modeling relies on human choices of closure form, physical inputs, and tunable parameters. Training closures a posteriori is efficient only with gradients through long chaotic rollouts, which few solvers provide. Most a posteriori approaches therefore resort to gradient-free optimization, and nearly all fix the closure form in advance, learning only its parameters. In this work, we introduce a gradient-aware agentic framework that poses closure discovery as a bilevel problem: a multi-agent large language model (LLM) system searches over closure forms, while a GPU-native differentiable computational fluid dynamics (CFD) solver supplies gradients, making differentiable a posteriori learning an action of the autonomous AI agent. For each proposal, the agents construct a differentiable training program by embedding the analytical, neural, or hybrid closure in the solver, implementing a differentiable objective, and validating the gradient path. They then decide whether to evaluate the closure, compute its parameter sensitivities, or train it a posteriori, select the optimization settings, and revise subsequent proposals using the simulation outcomes and returned gradients. Truncated-horizon gradients make this training usable under chaotic dynamics for closures with tens of thousands of parameters. Demonstrations include dissipation-law and subgrid-scale closure discovery in two-dimensional turbulence and wall-model discovery for large-eddy simulation of three-dimensional channel flow. With gradient-based training, the agent recovers reference coefficients that forward evaluation alone does not reach within the same budget, and autonomously discovers and trains analytical and neural closures that improve agreement with the targeted reference statistics. These results demonstrate the feasibility of end-to-end autonomous turbulence model development in time-resolved flows.

physics.flu-dyn · cs.LG · cs.MA · physics.comp-ph

版本更新 · v2arXiv:2512.15476

QuantGraph: A Receding-Horizon Quantum Graph Solver

Pranav Vaidhyanathan, Aristotelis Papatheodorou, David R. M. Arvidsson-Shukur, Mark T. Mitchison, Natalia Ares, Ioannis Havoutis

原文摘要

Dynamic programming is a cornerstone of graph-based optimization. While effective, it scales unfavorably with problem size. In this work, we present QuantGraph, a two-stage quantum-enhanced framework that casts local and global graph-optimization problems as quantum-searches over discrete trajectory spaces. The solver is designed to operate efficiently by first finding a sequence of locally optimal transitions in the graph (local stage), without considering full trajectories. The accumulated cost of the resulting candidate acts as a threshold that prunes the search space (up to 60% reduction for certain examples). The subsequent global stage, based on this threshold, refines the solution. To achieve scalability and robustness, we draw on principles from control theory and embed QuantGraph's global stage within a receding-horizon model-predictive-control scheme. This classical layer stabilizes and guides the quantum search, improving precision and reducing computational burden. In practice, the resulting closed-loop system exhibits robust behavior and lower query complexity. Notably, for a fixed control horizon and query budget, QuantGraph supports approximately twice as many control discretization bits while still benefiting from Grover-search's inherent quadratic speedup compared to classical methods.

quant-ph · cs.RO · eess.SY · physics.comp-ph

版本更新 · v3arXiv:2503.08907

From Models To Experiments: Shallow Recurrent Decoder Networks on the DYNASTY Experimental Facility

Stefano Riva, Andrea Missaglia, Carolina Introini, J. Nathan Kutz, Antonio Cammi

原文摘要

The Shallow Recurrent Decoder networks are a novel paradigm recently introduced for state estimation, combining sparse observations with high-dimensional model data. This architecture features important advantages compared to standard data-driven methods including: the ability to use only three sensors (even randomly selected) for reconstructing the entire dynamics of a physical system; the ability to train on compressed data spanned by a reduced basis; the ability to measure a single field variable (easy to measure) and reconstruct coupled spatio-temporal fields that are not observable and minimal hyper-parameter tuning. This approach has been verified on different test cases within different fields including nuclear reactors, even though an application to a real experimental facility, adopting the employment of in-situ observed quantities, is missing. This work aims to fill this gap by applying the Shallow Recurrent Decoder architecture to the DYNASTY facility, built at Politecnico di Milano, which studies the natural circulation established by internally heated fluids for Generation IV applications, especially in the case of Circulating Fuel reactors. The RELAP5 code is used to generate the high-fidelity data, and temperature measurements extracted by the facility are used as input for the state estimation. The results of this work will provide a validation of the Shallow Recurrent Decoder architecture to engineering systems, showing the capabilities of this approach to provide and accurate state estimation.

cs.LG · physics.comp-ph · physics.flu-dyn

版本更新 · v2arXiv:2607.27741

Three-Photon Bayesian Imaging of Ortho-Positronium

L. Raczynski, W. Krzemien, A. Coussat, M. Bala, B. C. Hiesmayr, K. Klimaszewski, M. Obara, R. Y. Shopa

原文摘要

PET provides functional images relying on two-photon coincidences from positron-electron annihilation. In human tissue, about 40\% of annihilations are preceded by Ps formation, of which o-Ps component partially decays into three photons, with the remainder annihilating via pick-off or spin-exchange into two photons. This three-photon channel carries additional information about the surrounding micro-environment, including the three-to-two-photon yield ratio as a potential diagnostic marker. We propose the TRIO algorithm, a novel three-photon event-by-event image reconstruction algorithm formulated as a Bayesian maximum a posteriori inference problem. TRIO unifies time-based trilateration, energy-based reconstruction and, for the first time, a physics-informed prior derived from the QED description of Ps decay within a single probabilistic framework. In contrast to positronium lifetime imaging, which requires a prompt photon and is therefore restricted to specific radionuclides, TRIO relies solely on the three photons and is fully compatible with standard radionuclides such as 18F. Monte Carlo simulation modelled after the Siemens Biograph Quadra scanner demonstrates a mean position error of 1.65~cm, improving by a factor of about 2.8 over the time-based trilateration (4.59 cm) and a factor of about 5.3 over energy-based reconstruction alone (8.7 cm). More importantly, the proposed Bayesian approach is compatible with existing TOF-PET scanners that can register three-photon annihilation coincidences.

physics.med-ph · cs.CV · physics.comp-ph

版本更新 · v2arXiv:2610.13292

Recovering Irreducible Three-Body Interactions with Lagrangian Neural Networks

Sena Kalabalik, Sukru Caglar, Abdullah Umut Hamzaogullari, Arkadas Ozakin

原文摘要

Lagrangian Neural Networks (LNNs) learn mechanical systems from trajectory data by parameterizing a scalar Lagrangian and deriving the dynamics through the Euler-Lagrange equations, biasing the model toward motion that respects the variational structure of mechanics. The interactions studied so far have been pairwise-additive, leaving open whether LNNs can recover an irreducible many-body interaction from motion alone. We address this using the Axilrod-Teller triple-dipole interaction, the leading three-body dispersion term, whose dependence on the collective geometry of three particles cannot be represented by any sum of pairwise terms. We prescribe the kinetic energy exactly and learn only the potential, as a function of interparticle distances and angles. Combined with a signal-aware sampling strategy that concentrates training data where the three-body signal is strongest while preserving broad coverage of configuration space, this recovers the interaction from accelerations alone. The learned potential reproduces the radial scaling, angular dependence, and characteristic sign reversal of the Axilrod-Teller interaction, and generates stable trajectories. Embedding it within a pairwise Lennard-Jones potential lets us examine its observability: the three-body term is recovered once its dynamical signature exceeds the residual modeling error, which it does cleanly at amplified coupling but not at the coupling of a real noble gas, bracketing the transition between the two. Finally, symbolic regression on the trained potential, with no assumed functional form, returns the Axilrod-Teller expression with angular numerator, radial law, and coupling constant intact. An LNN with domain-specific structure can thus recover an irreducible three-body interaction from trajectories as a closed-form law, pointing toward learning interaction laws whose structure is not known a priori.

cs.LG · physics.atom-ph · physics.comp-ph

新论文 · v1arXiv:2611.14796

Selecting and verifying load-bearing periodic cells for elastic-wave band gaps with numerical acceptance checks

Shaoliang Yang, Jun Wang

原文摘要

A lattice mount must be stiff enough to support equipment and block vibration over a specified frequency range. Fast simulations help rank designs, but their errors can lead to a wrong acceptance decision. We present AMM (AgenticMetamaterials), an open-source Python tool that searches repeating cubic cells for targets on stiffness, the fraction of the cell that is solid, and band gaps. A complete band gap is an interval with no elastic-wave propagation in any direction. A separate checker allows for changes as the simulation grid gets finer. For gaps, it also tests for modes at sampled wave directions and wavelengths, so it can miss modes between samples. In 1,500 near-threshold tests of stiffness and solid fraction, the checker accepted 454 of 750 claims supported by the reference and none of the 750 false claims. Using the finest grid estimate alone accepted 42 false claims. In an independent finite-element comparison on ten new cells built from cubes joined by bars, the checker accepted one of two true gap claims and left all 17 false claims undecided. The reference could not classify the remaining claim. The protocol required every reported edge to err on the side of a narrower gap. The checker failed this test when it placed one upper edge too high, even though it left that thin-bar cell's claim undecided. Separating search from acceptance shows which targets the evidence supports and where a calculation needs further refinement.

cs.CE · physics.comp-ph

版本更新 · v2arXiv:2606.20467

智能体符号搜索:超越手工表达式、网格与神经网络的偏微分方程近似求解

Agentic Symbolic Search: Approximating Solutions of PDEs Beyond Hand-crafted Expressions, Meshes, and Neural Networks

Zongmin Yu, Jun Zhai, Liu Yang

AI 速读 基于摘要

提出 Agentic Symbolic Search(ASYS),让编码智能体结合进化搜索与梯度拟合,从已知 PDE 和数学知识出发构造并改进显式符号近似。

cs.LG · math.NA · physics.comp-ph

查看原文摘要

Numerical methods and neural networks have transformed our understanding of nonlinear partial differential equations (PDEs), yet discovering mathematical representations that explain their dynamics remains largely an expert task. We introduce Agentic Symbolic Search (ASYS), in which coding agents construct and refine explicit approximations from a known PDE and supplied mathematical knowledge. ASYS couples evolutionary search over differentiable symbolic programs with gradient-based fitting, using the governing equation to evaluate candidates and guide their revision. For a singular generalized Constantin-Lax-Majda profile, ASYS infers a missing decay term that sets how fast the field approaches its singular-time limit, and builds a basis that fits the profile to a median error of $3.90\times10^{-5}\%$. For Fujita blow-up, separating diffusion from reaction and deriving a local response lowers the supplied formula's error from 55.5% to 0.0879%. For Allen-Cahn interfaces, a 14-parameter construction yields a mode-coupling law confirmed by independent simulations. These studies show how agentic search develops mathematical starting points into accurate, analyzable approximations.

新论文 · v1arXiv:2611.14158

Neural network scaling and generalization for 3D strain fields in heterogeneous materials

Lucas Fourel, Paul Devianne, Marine Debouvry, Tristan Destruhaut, Russell Gunn, Ashwini Gupta, Lori Graham-Brady, Jean-François Molinari

原文摘要

Computational homogenization and coupled multiscale simulations of heterogeneous materials require repeated solution of mechanical fields on Representative Volume Elements, which becomes prohibitively expensive for high-resolution three-dimensional microstructures. Machine-learning surrogates can accelerate these computations, yet most existing approaches predict fields for fixed macroscopic loadings and provide limited guidance on how to scale network architectures for high-resolution 3D tensor-field prediction. This work presents a U-Net surrogate trained to predict the full 36-component strain localization tensor field in voxelized concrete mesostructures at resolutions up to $256^3$. Training localization tensors are generated with an FFT-based linear elastic solver, and an extensive hyperparameter optimization is performed to derive scaling rules and an accuracy-speed trade-off analysis. The results show that only network width and depth need to be scaled with problem complexity, while several conventional U-Net design choices, such as doubling channels after downsampling, are suboptimal for this problem. The final neural network achieves a Mean Absolute Error of 1.118% on both the validation and the held-out test sets, and an inference speedup of approximately 8.7x over the FFT-based solver on an Nvidia H100 GPU. Generalization experiments reveal transfer across aggregate volume fractions and highlight the importance of training on diverse morphologies. To safeguard reliability, a Maximum Mean Discrepancy metric computed on internal feature maps is proposed for detecting out-of-distribution microstructures without costly reference computations.

physics.comp-ph · cs.CE

版本更新 · v2arXiv:2609.02982

Equation Recast for Canonical Operator Learning Across Parametric PDEs

Qiyun Cheng, Valentin Duruisseaux, Cesar F. Clauser, Md Hossain Sahadath, Huihua Yang, Shaowu Pan, Nathaniel Ferraro, Anima Anandkumar 等 10 位作者

原文摘要

Learning solution operators across broad parameter ranges can require substantial coverage of both input functions and physical parameters, particularly for purely data-driven parametric models. In addition, the resulting models may fail silently outside the training distribution. We introduce equation recast, which reformulates parametric operator learning as the learning of a single canonical operator. Parameter-induced operator variations are derived analytically from the governing equation and absorbed into effective sources, enabling zero-shot prediction across new parameter regimes. Across multi-parameter, nonlinear, and singular PDE settings, equation recast supports extrapolation, integrates sparse heterogeneous datasets in a shared canonical representation, and uses loss of convergence as an internal warning signal for failure of the recast iteration. In high-fidelity tokamak simulations for nuclear fusion, the framework unifies electron-temperature data across four device geometries through canonical-domain mapping within one jointly trained operator. Equation recast provides a route toward reusable neural PDE solvers combining equation-guided transfer, data efficiency, and monitorable inference.

cs.LG · physics.comp-ph · physics.plasm-ph

版本更新 · v2arXiv:2610.24074

QRecoupling.jl:经典与量子重耦合系数的数值与精确计算

QRecoupling.jl: numerical and exact computation of classical and quantum recoupling coefficients

Seth K. Asante

AI 速读 基于摘要

介绍 Julia 包 QRecoupling,用于数值、精确和符号地计算 Clebsch-Gordan 系数、3j/6j 符号及用户自定义阶乘乘积求和。

cs.MS · gr-qc · math-ph · physics.comp-ph

查看原文摘要

The Julia package QRecoupling evaluates classical and quantum recoupling coefficients, such as Clebsch-Gordan coefficients and $3j$ and $6j$ symbols, and user-defined sums of factorial products, with numerical, exact and symbolic targets. One compact factorial rule covers classical and deformed evaluations, while its cyclotomic exponents reveal common factors and determine which terms contribute at unitary levels. Adaptive arithmetic resolves strongly cancelling sums, while exact tests in quantum integers distinguish algebraic zeros from small nonzero values without a computer-algebra system. At spin cutoff 500, classical $3j$ and $6j$ symbols are evaluated about 7 and 15 times faster than with WIGXJPF. For the tested quantum deformations, relative errors remain below $4\times10^{-14}$ through spin cutoff 400. Recurrences compute fusion matrices with 401 channels about 100 times faster than loops over their entries. The resulting coefficients support recoupling identities, changes of coupling basis and tensor-network calculations.

版本更新 · v2arXiv:2608.17032

验证牛顿引力N体问题的直接求解器,并系统比较IEEE浮点与Posits

Validating direct solvers for Newton's gravitational N-body problem, and the systematic comparison between IEEE floating point and Posits

Simon Portegies Zwart

AI 速读 基于摘要

系统比较任意精度、IEEE-754浮点(fp16/bfp16/fp32/fp64/fp128)与两种Posits实现在求解牛顿混沌N体问题中的精度与速度表现。

physics.comp-ph · astro-ph.IM · cs.PL · nlin.CD

查看原文摘要

We present a systematic comparison between arbitrary precise arithmetic and integration, IEEE-754 compliant floating point arithmetic (fp16, bfp16, fp32, double precision fp64, and quadruple precision fp128), and two implementations of Posits (type III unum) for solving Newton's chaotic N-body problem. Each implementation is benchmarked with arbitrary precise calculations to objectively evaluate their performance in precision as well as speed. We rely on hardware and compiler implementations for fp64, and software implementations for arbitrary-precision arithmetic and Posits. Half precision arithmetic (fp16, bfp16, and Posits$<16,1>$) are insufficiently precise for solving Newton's equations of motion. Single precision (fp32, and Posits$<32,2>$) could be used for statistical ensemble calculations, but lead to relatively large errors in any individual strong encounter. All 64-bit implementations fp64 as well as Posits (Posits$<64,3>$) experience difficulty in our tests. One of the implementations of Posits (Universal) gives precision comparable to fp64 but is slow (by at least an orders of magnitude compared to fp64 after correcting for the more efficient hardware support for the latter). The other (CPPPosits) has a speed comparable to fp64 but has systematically larger errors (by about an order of magnitude compared to fp64 with excesses exceeding two orders of magnitude). As a consequence, this implementation leads to a systematic drift in the result space and has difficulty resolving close encounters. Posits and fp64 have difficulty when integrating a dynamical system in a moving reference frame; testing Galileo invariancy. In their current implementation, Posits do not seem to be the ideal alternative for fp64 when integrating chaotic or stiff ordinary differential equations, such as Newton's equations of motion.

新论文 · v1arXiv:2611.12599

Consistent Mapping for Fluid Structure Interaction with Geometrically Nonlinear Isogeometric Beams

Juan Ignacio Camarotti, Ricky Aristio, Roland Wüchner

原文摘要

Isogeometric beam formulations provide an efficient reduced-dimensional representation of slender structures, combining accurate geometry and high-order continuity with few structural degrees of freedom. Their application to fluid--structure interaction (FSI) requires transferring motion and loads between the one-dimensional beam centerline and the surrounding fluid interface. While mapping strategies exist for conventional finite element beams, geometrically nonlinear isogeometric formulations require operators consistent with their spline-based kinematics and distinct descriptions of cross-sectional rotation. This work develops consistent beam-to-surface mappings for geometrically nonlinear isogeometric Bernoulli and Timoshenko beams in partitioned FSI. Fluid-interface points are attached to the beam in the reference configuration and reconstructed using the nonlinear kinematics of each formulation. Consistent linearization yields a configuration-dependent mapping operator whose transpose ensures work-conjugate load transfer. The formulations are verified through analytical deformation tests, convergence studies, and virtual-work checks, and evaluated in beam-based adaptations of the Mok and Turek--Hron benchmarks and the Goland wing flutter benchmark. The results confirm accurate interface reconstruction and work-conjugate load transfer under large deformations, while demonstrating the applicability of both beam formulations to coupled FSI problems.

physics.comp-ph · cs.CE

新论文 · v1arXiv:2611.12458

Causal discovery from Bayesian symbolic regression

Roger Guimerà, Kai-Hendrik Cohrs, Sergio Pedreira, Marta Sales-Pardo, Gustau Camps-Valls

原文摘要

Causal discovery from observational data is central to scientific reasoning, yet established constraint-based and score-based methods often recover only a Markov equivalence class and provide no signal in bivariate or strongly autocorrelated regimes typical in some areas of science. Here, we recast causal discovery as a Bayesian symbolic regression problem. Given a set of candidate parents for each target variable, the Bayesian symbolic regression samples closed-form expressions from a posterior over symbolic models. The fraction of sampled expressions in which each candidate variable appears defines a posterior inclusion probability that we use as the causal score. This replaces pointwise model selection by an ensemble of plausible mechanisms. We evaluate the method on coupled nonlinear bivariate dynamics, on the CauseMe benchmark suite spanning linear, chaotic, nonlinear, higher-dimensional and high-noise settings, and on a four-variable biogeoscience structural causal model under Gaussian, heavy-tailed and mixed-noise regimes. Our approach is competitive with, and often outperforms, specialized causal discovery algorithms. Additionally, the method returns closed-form mechanisms leading to explicit causality and interpretability.

stat.ML · cs.LG · physics.comp-ph · physics.data-an

版本更新 · v2arXiv:2606.27895

Mosaic: A Benchmark Suite for Differentiable Physics Solvers

Andrin Rehmann, Heiko Zimmermann, Dion Häfner

原文摘要

Differentiable partial differential equation (PDE) solvers underpin solver-in-the-loop MLtraining, gradient-based optimal control, and inverse problems, yet the practical cost of obtaining correct, usable gradients from a given solver on a given problem is largely undocumented. Integration effort, computational cost, memory, gradient accuracy, and numerical stability vary widely across solvers and are discoverable only by trial and error. We introduce Mosaic, an extensible benchmarking framework for differentiable PDE solvers that standardizes access to solver gradients. Each solver is packaged as a containerized component (Tesseract) exposing a uniform gradient API regardless of language or automatic differentiation (AD) strategy, enabling researchers to evaluate, compare, and build on non-trivial physical solvers. Our evaluation of 14 solvers across fluid dynamics, structural mechanics, and heat transfer demonstrates that the benchmark surfaces practically relevant differences: order-of-magnitude variation in computational cost and memory, alongside setup incompatibilities and instabilities that rule out solvers for specific tasks. Despite this variation, all solvers that produce gradients converge to similar optima on our tasks, indicating that the practical barriers are memory limits, numerical stability, and setup compatibility rather than gradient accuracy alone. Mosaic is open-source and available at github.com/pasteurlabs/mosaic.

physics.comp-ph · cs.LG

版本更新 · v2arXiv:2605.15399

Breakeven complexity: A new perspective on neural partial differential equation solvers

Yijing Zhang, Nicholas Roberts, Tanya Marwah, Mikhail Khodak

原文摘要

Neural surrogate solvers of partial differential equations (PDEs) promise dramatic speedups over numerical methods, especially in scenarios requiring many solves. However, current accuracy-based evaluations do not fully consider two central issues: (1) neural solvers incur substantial up-front costs for data generation, training, and tuning; and (2) classical solvers can also generate low-fidelity solutions at a sufficiently low simulation cost. To explicitly account for these realities and fully incorporate end-to-end costs, we propose an evaluation framework centered on breakeven complexity, a metric that counts the forward solves before a learned solver is cost-effective relative to an error-equivalent traditional solver. To evaluate this measure, we apply scaling laws to determine how much training budget to allocate to data generation and discuss how to achieve smooth error-matching in diverse settings. We evaluate the breakeven complexity of multiple neural PDE solvers on three PDEs on 2D periodic domains from APEBench and a novel benchmark of flows past multiple obstacles generated by the GPU-native PyFR code. Among other findings, our results suggest that neural PDE solvers become more effective as problems get harder in terms of cost, dimension, rollout, physics regime (e.g. higher Reynolds number), etc.

cs.LG · cs.AI · math.NA · physics.comp-ph

新论文 · v1arXiv:2611.11540

Hydrograd v2.0: a differentiable two-dimensional shallow-water model on unstructured meshes with steady and unsteady adjoints for calibration and closure learning

Xiaofeng Liu

原文摘要

We present \textit{Hydrograd} v2.0, a significantly improved differentiable 2D shallow-water model written in Python with JAX. The model solves the shallow-water equations on the unstructured meshes of production models such as SRH-2D and HEC-RAS 2D with a well-balanced, positivity-preserving finite-volume scheme that handles wetting and drying. Gradients are tailored to the type of problem. Steady states are found by Newton's method with an exact sparse Jacobian obtained by graph colouring, and their gradients follow from the implicit function theorem at the cost of one linear solve. Unsteady flows are differentiated in reverse mode with checkpointing, or with an implicit time integrator whose gradient costs about two forward runs. All gradients agree with finite differences, to about $10^{-8}$ for steady flows. On the Savannah River case, the steady water surface differs from that of SRH-2D by 4.7\,mm (root mean square). Steady closure learning was 96 times faster than differentiating through time marching and reached a lower loss. An inflow hydrograph was inverted from stage records with a peak error of 2\,\%. In an unsteady roughness calibration, a singular value decomposition analysis of the sensitivity matrix showed that the stage records at the gauges are 70 to 160 times more sensitive to the total resistance of the reach than to its distribution among the roughness zones, which explains why only a gauge layout with gauges in every zone recovered all five roughness values. On one GPU, a mesh of 512,000 cells takes 7.6\,s for a forward run and 51\,s for a gradient.

physics.flu-dyn · cs.CE · physics.comp-ph

版本更新 · v2arXiv:2610.20619

pcNN-SN: a physics-enhanced predictor-corrector neural network algorithm coupled with the discrete ordinates method for neutron transport equations

Cong Liu, Junxia Wei, Shuai Wang, Heng Yong

原文摘要

Super-resolution machine learning methods hold promise for addressing the high computational costs associated with high-dimensional features in traditional transport simulations. This paper proposes a physics-enhanced neural network coupling algorithm for discrete ordinates (SN) transport calculations. Based on high- and low-accuracy data, we develop a predictor-corrector neural network (pcNN) to predict correction factors for coarse-grid solutions. Based on transport equations, local physical features containing subgrid-scale information are selected as network inputs. Dimensionless transformation of physical quantities reduces the input space dimensionality and narrows the range of parameter distributions, thereby facilitating network training. Physical constraints are incorporated into the network model, and the corrected solution retains its original conservation properties. pcNN and SN transport sweeps are internally coupled, and numerical solutions are corrected online. Numerical results demonstrate that this algorithm can effectively improve coarse-grid solutions to achieve a level of accuracy comparable to that of fine-grid results. The physics-based network design enables the model to demonstrate a certain degree of reusability under different computational conditions. Compared to mesh refinement, the pcNN-SN algorithm reduces the computation time for the three-dimensional test problems by more than 60%.

physics.comp-ph · cs.LG

版本更新 · v2arXiv:2605.12683

Parallel-in-Time Training of Recurrent Neural Networks for Dynamical Systems Reconstruction

Florian Hess, Florian Götz, Daniel Durstewitz

原文摘要

Reconstructing nonlinear dynamical systems (DS) from data (DSR) is a fundamental challenge in science and engineering, but it inherently relies on sequential models. Recent breakthroughs for sequential models have produced algorithms that parallelize computation along sequence length $T$, achieving logarithmic time complexity, $\mathcal{O}(\log T)$. Since sequence lengths have been practically limited due to the linear runtime complexity $\mathcal{O}(T)$ of classical backpropagation through time, this opens new avenues for DSR. This paper studies two prominent classes of parallel-in-time algorithms for this task, both of which leverage parallel associative scans as their core computational primitive. The first class comprises models with linear yet non-autonomous dynamics and a nonlinear readout, such as modern State Space Models (SSMs), while the second consists of general nonlinear models which can be parallelized using the DEER framework. We find that the linear training-time recurrence of the first class of models imposes limitations that often hinder learning of accurate nonlinear dynamics. To address this, we augment DEER with Generalized Teacher Forcing (GTF), a novel variant within the more general nonlinear framework that ensures stable and effective learning of nonlinear dynamics across arbitrary sequence lengths. Using GTF-DEER, we investigate the benefits of training on extremely long sequences ($T$ approaching $10^5$) for DSR. Our results show that access to such long trajectories significantly improves DSR if the data features long time scales. This work establishes GTF-DEER as a robust tool for data-driven discovery and underscores the largely untapped potential of long-sequence learning in modeling complex DS.

cs.LG · cs.AI · cs.DC · physics.comp-ph

新论文 · v1arXiv:2611.10772

Universal Approximation by Equivariant Message-Passing Graph Neural Networks with a Bilinear Readout

Pingbing Ming, Han Wang

原文摘要

We prove universal approximation for the bilinear-readout equivariant message-passing network (BREMP), a reference architecture for equivariant graph neural network interatomic potentials. Its layers combine equivariant convolutions with affine maps, and its readout forms invariants from products of the equivariant features. We construct a one-layer feature that determines the local environment up to permutations of atoms of the same type. The construction uses spherical harmonic filters of degree no larger than the largest number of neighbors at a common distance from the center. Iterating the construction recovers the environment reachable in as many hops as there are layers, using the same bound on filter degrees at the layer cutoff. The readout approximates every continuous invariant function of the features uniformly on compact sets. Together these give universal approximation of atomic energies at a prescribed physical range using a shorter layer cutoff. We assume that, throughout the admissible class, message passing reaches all neighbors in each physical environment within a common number of layers. Finally, DPA4, an interatomic potential architecture in production use, inherits this result by approximating the BREMP layers constructed in the proof and realizing the bilinear readout.

cs.LG · physics.chem-ph · physics.comp-ph

版本更新 · v2arXiv:2609.14402

Neural Modal Decomposition: Architectural Priors from Observables

Juho Park, Kaushik Sengupta

原文摘要

Many engineering building blocks behave as multi-port linear time-invariant systems. RF cavities, photonic devices, and superconducting quantum chips, despite their different underlying physics, all share a common mathematical structure for their port-level response. Each entry of the response matrix is a sum of contributions from a small number of intrinsic resonant modes, the pole-residue form. A model capable of predicting such responses for arbitrary geometries and arbitrary port configurations, while simultaneously extracting the underlying eigenmode structure, could therefore offer a design principle potentially applicable across all these domains. We propose a neural framework that learns this modal decomposition end-to-end, supervised only by system-level observables and without supervising the modal parameters themselves. The architecture decomposes into a port-independent pole predictor and two port-dependent coupling predictors whose outputs are combined entry-wise, separating intrinsic from port-dependent features. This factorization yields a single trained model that generalizes to port counts unseen during training, whereas direct regression needs a separate model for each port count, with an output size that grows as $\mathcal{O}(N^2)$. Although the modal parameters are never supervised, the freely parameterized poles converge to the physical resonances, in agreement with poles extracted by the AAA rational approximation algorithm. We instantiate the framework in radio-frequency electromagnetic surrogate modeling. A model trained only on 2-port data accurately predicts $N$-port responses unseen during training.

physics.comp-ph · cs.LG

版本更新 · v2arXiv:2611.07059

A hierarchy of physics-embedded neural operators for structural dynamic surrogate modeling

Amir Nasrollahi, Mehmet Sefa Orak

原文摘要

Structural-response surrogates must capture moving resonances, phase changes, and unequal-amplitude transfer channels during optimization or health-state changes. Physics-embedded learning seeks FEA-level accuracy at lower cost by embedding physics in inputs, forward passes, losses, and backpropagation. We propose Modal Rational (MR), mapping structural features to modal quantities for analytical frequency-response reconstruction. The Physics-Guided Modal Operator Network (PGMON) adds bounded frequency, damping, and residual-flexibility corrections. Modal Operator with Structural GELU and Anchored-SIREN Correction (MOSAIC) denotes the bounded spectral-discrepancy framework used here; MOSAIC-MR and MOSAIC-PGMON add such discrepancies. They support finite-dimensional maps and physical decoders for future neural operators; evidence is fixed-topology, not a completed operator comparison. Two 20,000-design populations are studied: an 80 m steel truss tower with variable member areas and attached masses, and a tapered shell beam with ten variable station masses. Archived tests cover ten designs and seven acceleration histories per structure; they are benchmarks, not seismic-design assessments. With 5% reference modal damping, MR, PGMON, and MOSAIC give mean displacement-history errors of 0.73-0.76% for the tower and 0.029-0.116% for the beam, against declared band-limited modal references. Supplied modal frequencies are distinguished from design-only use; unequal parameter counts and training settings are explicit. Error analysis separates learned modal discrepancies, truncation, and excitation weighting, explaining acceleration and difficult-tower limits and risks of blind use. Results support physically structured prediction but limit claims about generalization, computational savings, and added corrections. Next is developing and validating neural operators around these architectures.

cs.CE · math-ph · physics.comp-ph

新论文 · v1arXiv:2611.08992

Enforcing Symmetries on Pre-trained ML Models for Physics

Wenjie Zhou, Valentino F. Foit, David W. Hogg, Soledad Villar

原文摘要

Post-hoc group averaging (or test-time augmentation) is a simple way to impose symmetry on a trained predictor without changing its architecture or retraining it. For finite and compact groups, averaging over a normalized Haar measure on the group gives the Reynolds operator: a canonical projection onto invariant or equivariant predictors with known non-increasing risk guarantees under certain assumptions. This paper provides numerical experiments on physics emulation models that demonstrate the effectiveness of the approach in this setting. We then extend this framework to non-compact group symmetries. For non-compact groups, the Haar measure cannot be normalized, so group averaging cannot be defined in the same way. We replace it with three alternatives: the Weyl unitary trick (which requires complexifying the space and extending the predictor), a data-dependent orthogonal projection (which involves a non-trivial optimization on the space of invariant or equivariant functions), and a frame averaging approach (which involves mapping each point to a set of orbit representatives). We illustrate the constructions theoretically and empirically on the unit-rescaling group and the Lorentz group. Our results show that in the non-compact case, the Weyl trick and frame averaging do not provide a consistent improvement over the baseline, except where the test data is out-of-distribution (an orders-of-magnitude improvement in this case) and, for the Weyl trick, in low-data regimes. The orthogonal projection can provide improvements in-distribution and out-of-distribution. We also observe that models trained directly on invariant features matched or beat the projection of an unconstrained one. We conclude that post-hoc symmetrization extends to non-compact groups, but it does not consistently outperform training a symmetric model.

cs.LG · physics.comp-ph · stat.ML

版本更新 · v3arXiv:2511.20798

Physics Steering: Causal Control of Cross-Domain Concepts in a Physics Foundation Model

Rio Alexa Fear, Payel Mukhopadhyay, Michael McCabe, Alberto Bietti, Miles Cranmer

原文摘要

Foundation models trained on text and images have been shown to develop abstract internal features that align with human concepts and that can be directly manipulated via activation steering to alter model behaviour. Whether scientific foundation models learn similarly abstract and domain-general representations has remained an open question. Inspired by recent work identifying single directions in activation space that control complex behaviours in large language models, we show that Walrus, a large physics foundation model, learns linearly steerable representations of physical phenomena. By computing the difference between activations representing contrasting physical regimes, we identify single directions in activation space that correspond to vorticity, diffusion, and even temporal progression. We find that injecting these concept directions back into the model during inference enables fine-grained causal control: vortices can be induced or removed, diffusion enhanced or suppressed, and simulations sped up or slowed down. Moreover, directions derived from one physical system also steer the behaviour of other physical systems, suggesting that they are domain-general. These results provide early evidence that scientific foundation models can learn general representations of physical principles, and further support for the Linear Representation Hypothesis.

cs.LG · cs.AI · physics.comp-ph

新论文 · v1arXiv:2611.08084

Winding-Pack Quench Simulation of Stellarator Coils: Hydraulic Field-Network Coupling and Transverse Heat Conduction in OPENSC$^2$

Laura A. M. D'Angelo, Felix Warmer

原文摘要

Quench propagation in cable-in-conduit conductors is thermo-hydraulically driven, yet existing 1D models treat a conductor as one straight adiabatic cable with prescribed pressure and mass-flow boundaries, so secondary quenches and flow redistribution between windings cannot be resolved. We extend the open-source code OPENSC$^2$ with transverse heat conduction between turns, a 3D field resolving the current-sharing temperature, induced losses, and a lumped hydraulic network coupled to the conductors by a mass-flow formulation. Validated against the 2006 W7-X coil tests, it predicts the quench site, cuts the outlet-temperature error from 55 K to 12 K, and reproduces the neighboring windings' heating as flow reversal through the coil inlet.

cs.CE · physics.comp-ph · physics.plasm-ph

新论文 · v1arXiv:2611.07695

Equivariant Deep Learning in Direct-Product Space for Electronic-Structure Hamiltonian Prediction

Shi Yin, Zujian Dai, Xinyang Pan, Lixin He

原文摘要

Most existing equivariant architectures for Hamiltonian prediction propagate features in direct-sum spaces of irreducible spherical tensors, whereas the target Hamiltonian is naturally an operator block in a direct-product representation over local orbital and spin bases. This representation mismatch fragments contiguous Hamiltonian blocks, obscures direct manipulation of orbital couplings, and organizes features into irregular angular-momentum components that require numerous transformations and are poorly aligned with efficient hardware execution and memory management. To address both the representation mismatch and computational bottleneck, we propose DP-Learner, an equivariant learning framework that performs message passing directly on Hamiltonian-like operator blocks in the direct-product space. Theoretically, we propose Lie-generator-based directional embedding and invariantly weighted left--right products and contractions that preserve equivariance to SO(3), SU(2), and spatial inversions, without explicit Clebsch--Gordan decomposition or inverse reconstruction. Methodologically, we instantiate this principle as a Transformer architecture, in which Hamiltonian-like feature matrices or tensors evolve through equivariant operators in the direct-product space, while non-linear invariant scalar routing controls structured gating over matrix units, directional propagation, attention, and environment-embedded context interactions. We further construct MP-HAM-110K, a large-scale Hamiltonian dataset comprising more than 110,000 material structures covering 68 elements with both Hamiltonian and wavefunction data. Experiments on MP-HAM-110K and Materials-HAM-SOC demonstrate that DP-Learner dramatically improves Hamiltonian prediction accuracy and inference efficiency over the state-of-the-art method.

cs.LG · cond-mat.mtrl-sci · cs.AI · physics.comp-ph

新论文 · v1arXiv:2611.06711

Energy-Guided Transport for Projection-Free Physics-Informed Flow Matching

Giuliano Galadini, Aurelio Uncini, Danilo Comminiello

原文摘要

Deep generative models, particularly Flow Matching frameworks, have emerged as powerful tools for synthesizing complex physical systems. However, standard architectures remain purely statistically driven and agnostic to the underlying governing equations, often violating fundamental physical constraints during inference. Existing zero-shot approaches designed to enforce these constraints typically rely on rigid algebraic projections. While effective for sparse boundary conditions, applying such discrete geometric corrections to dense, full-domain PDEs may disrupt the probability path, \rev{potentially deviating from the learned manifold and introducing substantial computational overhead}. To address these challenges, we introduce Energy-Guided Transport, a novel training-free framework that formulates non-linear physical constraints as a smooth potential energy landscape. Rather than interrupting the ODE integration, our method applies a continuous dissipative force directly to the intermediate generative states, steering them toward the physical manifold. By evaluating this force implicitly via reverse-mode automatic differentiation, our framework preserves the natural dynamics of the flow while maintaining an efficient $\mathcal{O}(N)$ algorithmic complexity. We extensively evaluate our framework across various 1D and 2D physical systems, including the chaotic Navier-Stokes equations. Our method achieves stable generation without structural divergence, significantly improves the stability-accuracy trade-off compared to state-of-the-art methods, and substantially accelerates inference with respect to exact projection strategies. Code available at: https://github.com/ispamm/Projection-free-energy-guided-flow-matching.

cs.LG · physics.comp-ph

版本更新 · v7arXiv:2310.19385

Gradient-free online learning of subgrid-scale dynamics with neural emulators

Hugo Frezat, Ronan Fablet, Guillaume Balarac, Julien Le Sommer

原文摘要

In this paper, we propose a generic algorithm to train machine learning-based subgrid parametrizations online, i.e., with $\textit{a posteriori}$ loss functions, but for non-differentiable numerical solvers. The proposed approach leverages a neural emulator to approximate the reduced state-space solver, which is then used to allow gradient propagation through temporal integration steps. We apply this methodology on a chaotic two-timescales Lorenz-96 system and a single layer quasi-geostrophic system with zonal dynamics, known to be highly unstable with offline strategies. Using our algorithm, we are able to train a parametrization that recovers most of the benefits of online strategies without having to compute the gradient of the original solver. We found that training the neural emulator and parametrization components separately with different loss quantities is necessary in order to minimize the propagation of approximation biases. Experiments on emulator architectures with different complexities also indicates that emulator performance is key in order to learn an accurate parametrization. This work is a step towards learning parametrization with online strategies for climate models.

physics.comp-ph · cs.LG · physics.flu-dyn

新论文 · v1arXiv:2611.04603

SCANO: Restoring Boundary-Condition Completeness in Sampled Meshes with a Sliced-Cross-Attention Neural Operator for 3D Thermal Fields

Tianyu Li, Zhiwei Cao, Qingang Zhang, Ruihang Wang, Binyang Song, Yonggang Wen

原文摘要

Training neural operators on million-cell meshes can exceed GPU memory limits. Models are therefore trained on subsamples and deployed on whole meshes or selected regions. However, subsampling can distort boundary information, degrading accuracy. We ask when boundary conditioning under sampling stays consistent with whole-mesh training, and how to aggregate and inject boundary data. Representing the solution as an integral of boundary data against type-dependent measures, we show that subsampling distorts this conditioning in three ways: incomplete boundary coverage or a sample-dependent global state, face weighting by count rather than area, and compression of boundary inputs into a low-dimensional vector. This analysis yields four measurable consistency conditions checkable before training. We satisfy them with two backbone-agnostic modules. Boundary Quadrature Attention (BQA) aggregates all boundary faces, typed and area-weighted, into slice tokens that every query point reads at every layer. Anchored Global State (AGS) estimates the global state from anchors independent of the sampled points. Adding both to a scalable message-passing and slice-attention backbone yields SCANO. We evaluate the approach on controlled and public benchmarks and a data-centre thermal simulation dataset (DCTS) containing million-cell meshes. On both benchmarks, BQA improves every backbone, reducing whole-mesh error up to 15-fold. On all three datasets, AGS aligns regional with whole-mesh predictions, cutting regional error at least tenfold for most backbones on the public benchmark. Together, the modules nearly halve the best original backbone's whole-mesh error on both benchmarks. SCANO predicts a room-scale field in under one second, over 100 times faster than whole-room anchor self-attention.

cs.LG · physics.comp-ph

版本更新 · v2arXiv:2606.16219

Sparse stochastic digital twins can outperform exact ones

Zongren Zou, Théo Bourdais, Ricardo Baptista, Houman Owhadi

原文摘要

Digital twins are often built under the assumption that greater model fidelity leads to better downstream performance. We show that this is not always the case: retaining weakly dependent or auxiliary degrees of freedom can increase the dimensionality of learning and control problems enough that a sparse stochastic surrogate outperforms even an exact high-dimensional model. To identify such structure, we introduce a framework for dependence discovery directly at the level of the full conditional law. The method combines conditional generative modeling with Gaussian-process distillation and kernel mode decomposition to quantify how strongly individual variables enter the conditional distribution, including through variability, tails, multimodality, and other features invisible to the conditional mean. The resulting dependence structure can be used both to construct sparse stochastic digital twins from data and to reduce known high-dimensional models for downstream tasks. In a modified Lunar Lander problem, an eight-dimensional sparse surrogate yields better control performance than the exact 109-dimensional simulator despite lower transition fidelity. A stochastic heat-equation example shows that the framework recovers sparse structure in a 102-dimensional data-driven setting and produces a more effective surrogate than one conditioned on all candidate inputs, while economic data demonstrate its use for identifying time-varying memory structure. These results show that model fidelity and downstream utility are distinct objectives, and that dependence discovery provides a practical route to sparse stochastic digital twins.

cs.CE · cs.LG · physics.comp-ph

新论文 · v1arXiv:2611.03485

Identifying the Shear Piezoelectric Coefficient using Physics-Informed Neural Networks under Exact Boundary and Initial Constraints

Suhas Suresh Bharadwaj

原文摘要

The shear piezoelectric coefficient $e_{15}$ governs the shear-mode electromechanical coupling in piezoelectric micromachined ultrasonic transducers (PMUTs) and surface acoustic wave (SAW) devices, but measuring it typically requires destructive resonance testing on dedicated specimens. On simulated data, $e_{15}$ can instead be recovered non-destructively from sparse, noisy subsurface wavefield observations using a constrained physics-informed neural network (PINN). By building exact spatial distance functions and temporal multipliers directly into the network output, the clamped, grounded boundaries and resting initial state hold automatically, leaving the loss with only the interior equations of coupled electro-elastodynamics and the data misfit. Non-dimensional scaling brings all governing coefficients within one decade of O(1), and the setup removes the boundary and initial-condition penalty weights that soft-constraint methods must tune. In a six-way comparison (plane-strain PZT-5H, manufactured wavefield, 30 dB noise), a soft-penalty baseline with adaptive weights converges to an erroneous $e_{15}$ in four of the five runs (51.7% mean error), and fixed penalties reach an error of 0.85% only after a second-order optimization stage. The constrained formulations reach mean $e_{15}$ errors between 0.15% and 0.51% with held-out displacement errors below 1%. Within these variants, the spatial multiplier gives rapid first-order convergence, and the quadratic temporal multiplier lowers the early-time electrostatic residual by a factor of 6.8 versus a linear one. On finite-element data along one subsurface line, the full formulation recovers $e_{15}$ with 1.19% mean error at 30 dB and keeps it between 0.65% and 2.71% across a 40 to 0 dB noise sweep. Finally, training on displacements alone still recovers $e_{15}$ with mean errors of 0.45% on finite-element and 1.64% on manufactured data.

physics.comp-ph · cond-mat.mtrl-sci · cs.LG · physics.app-ph