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新论文 · v1arXiv:2611.03473

Fracture-Bench: A Controlled Benchmark Suite for Machine Learning Surrogates in Phase-Field Fracture Mechanics

Meenu Krishnan U., Maryam Hakimzadeh, Indrashish Saha, Meer Mehran Rashid, Lori Graham-Brady, Somdatta Goswami

原文摘要

Machine-learning surrogates are increasingly proposed to replace phase-field fracture simulations in many-query tasks such as uncertainty quantification, inverse analysis and design. Little controlled evidence shows which architectures are reliable, for which fracture problems and how far beyond their training data. We introduce Fracture-Bench, an open benchmark of two phase-field datasets with fixed splits, common test metrics and a description of each dataset's physical regime. Dataset~1 contains 1,000 AT2 simulations of multiple cracks growing from a notched hole in a hyperelastic plate under random non-uniform biaxial boundary displacements (44 load steps, $128\times128$ grid). Dataset~2 contains 4,000 PF-CZM simulations of a pre-cracked plate with two inclusions, each ten times stiffer or more compliant than the matrix ($128\times256$ grid). We train a Fourier neural operator (FNO), DeepONet, Latent DeepONet, a UNet and a conditional diffusion model on identical splits and compare one test metric per dataset, training time, inference time and model size. On Dataset~1, FNO and Latent DeepONet attain mean test errors of order $10^{-6}$, about ten times lower than UNet and DeepONet. On Dataset~2, the diffusion model is most accurate, with about one sixth of the UNet error, but requires \SI{706}{s} per prediction versus \SI{6}{ms} for UNet. For all architectures, most of the error occurs in the final load steps, after crack localization. Dataset~2 contains initial cracks less than one grid cell apart that produce qualitatively different paths. Architecture rankings therefore depend on the task, and errors averaged over densely sampled inputs reveal little about near-bifurcation cases. Data, codes, splits, regime descriptors and generalization splits are public, with a protocol for adding under-represented regimes such as mixed-mode, three-dimensional and experimentally paired fracture.

physics.comp-ph · cs.CE

版本更新 · v3arXiv:2512.20177

NeuralCrop: Combining physics and machine learning for improved crop modelling

Yunan Lin, Sebastian Bathiany, Maha Badri, Maximilian Gelbrecht, Philipp Hess, Brian Groenke, Jens Heinke, Christoph Müller 等 9 位作者

原文摘要

Global gridded crop models (GGCMs) are crucial for projecting climate impacts on agricultural productivity and assessing associated risks to food security. However, state-of-the-art GGCMs are subject to substantial uncertainties arising from reduced representations of complex processes. Projected increases in the frequency and severity of climate extremes require more reliable agricultural yield simulations. Recent machine learning approaches trained on observational data provide alternatives to GGCMs, but remain under-constrained due to sparse observations and show poor out-of-distribution generalization. Here we introduce NeuralCrop, a differentiable hybrid GGCM that combines the strengths of an advanced process-based GGCM (LPJmL) with data-driven components. NeuralCrop is first trained to reproduce its underlying fully process-based version, before it is fine-tuned on observational flux data of physiological variables. Evaluation against held-out flux-tower observations from European wheat and US maize sites shows 32.6-45.2% reductions in mean normalized root-mean-square error for daily carbon and water fluxes. Although fine-tuned only on physiological variables, NeuralCrop improves temporal correlations with independent yield records across 71.4% of the cultivated area for European wheat and 84.0% for the US Corn Belt during 1981-2019. It performs highly competitively compared to GGCMI Phase~3 models. NeuralCrop reproduces yield anomalies more accurately across a range of soil-moisture conditions and especially for extreme drought conditions. For large-scale, long-term simulations, NeuralCrop runs nearly two orders of magnitude faster than the CPU-based LPJmL baseline model, mainly thanks to GPU acceleration. Our results highlight end-to-end hybrid crop modelling as a promising avenue for improving crop simulations and informing food security assessments under climate change.

cs.LG · physics.comp-ph

版本更新 · v2arXiv:2610.11500

Learning qBIC Resonances across Metasurface Families in Dielectric Fourier Space

Shuangteng Lei, Li Yu, Tianxin Li, Wei Lu

原文摘要

Bound states in the continuum (BIC) metasurfaces are typically described by geometry-specific parameters, hindering cross-geometry comparison, while ultranarrow quasi-BIC (qBIC) features are easily diluted in full-spectrum learning. Here, we map 2,015 samples from seven dielectric metasurface families onto a shared reciprocal-lattice grid. Two fixed low-order Fourier descriptors capture within-branch resonance shifts, with mean $R^2$ values of 0.871-0.999. Field-level analysis of two representative branches shows that these shifts are consistent with the Maxwell-Fourier perturbation picture. A five-channel Fourier-space backbone models the broadband spectrum. A local resonance expert uses complex Fourier coefficients to parameterize the qBIC resonance through a differentiable Fano layer. The expert reduces resonance-position mean absolute error (MAE) from 3.2 to 0.95 nm and reduces the minimum-transmission MAE by a factor of 14 on a geometry-blocked test set. The same coordinate supports spectrum-to-structure reconstruction.

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

新论文 · v1arXiv:2611.02458

Learning the Entropic Relaxation: Stable Coarse-Grid Emulation with Neural Discrete Equilibrium

Jose Antonio Lara Benitez, Kareem Hegazy, Anastasis Kratsios, Ivan Dokmanić, Maarten V. de Hoop, Michael W. Mahoney

原文摘要

The ability to emulate complicated and computationally-expensive physical systems in an efficient and stable manner is a popular motivation for scientific machine learning (SciML). Stable numerical solvers tend to be computationally expensive, as they attempt to resolve small (spatial and temporal) scales that receive and dissipate spectral energy. Learned coarse-grid forecasters remove the dissipative channel, allowing unresolved frequencies to re-emerge as grid-scale noise (aliasing). In this paper, we use the Neural Discrete Equilibrium (NeurDE) method to explore stable emulation at extremely coarse grids, demonstrating physically-principled control over entropy dynamics that reinforces the physical system's dissipative mechanism. Entropically-stabilized NeurDE produces stable long-time rollouts for thousands of forecasting steps on large Reynolds number turbulent flows ($\mathrm{Re}=100{,}000$) with very coarse grids (down to $\mathbb{R}^{16\times16}$). At these very coarse grid scales, entropically-stabilized NeurDE can be more stable than even our stabilized data-generation numerical method.

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

新论文 · v1arXiv:2610.40528

NEOPIC:面向粒子动理学等离子体模拟的神经算子框架

NEOPIC: A Neural Operator Framework for Particle-based Kinetic Plasma Simulations

Sriramkrishnan Muralikrishnan, Chelsea Maria John, Jeffrey Kelling, Michael Bussmann, Robert Speck, Paul Gibbon

AI 速读 基于摘要

提出NEOPIC,一种直接作用于粒子经验测度的神经算子,作为即插即用的场求解器,用于粒子动理学等离子体模拟。

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

查看原文摘要

We introduce NEOPIC, a framework for learning the field operator in particle-based methods applied to kinetic plasma simulations. Its key novelty is a neural operator that acts directly on the empirical measure of the particles, rather than on a grid, and is evaluated at the particle positions. No mesh or tree is needed and, unlike grid-based neural operators, no deposition onto a mesh takes place, so the particle noise that dominates the inputs of particle simulations is not aliased. Since it replaces only the field solve, it serves as a plug-and-play field solver for particle-based methods: it can be trained on data from particle-in-cell, particle-in-Fourier or tree codes, and combined with any time integrator, including implicit schemes. We prove that the discrete evaluation coincides with the continuous operator at any number of particles (representation equivalence) and derive an error analysis that separates sampling, learning and time-stepping errors: up to the learning error, NEOPIC has the error structure of standard Monte Carlo particle methods. We show that the particle noise in the training data acts as an implicit regularizer, which gives guidance on the number of training particles in relation to the particle numbers used at inference. A complexity analysis shows that NEOPIC is an $O(N_p)$ method whose constants are set by the architecture alone, independently of any mesh or tree. Numerical experiments on electrostatic benchmarks in two and three dimensions, including Landau damping, two-stream and bump-on-tail instabilities, a cyclotron mini-app and a Penning trap, confirm the theoretical findings. A single model trained on several mini-apps generated by different reference methods captures all of them and remains stable up to twice the training time window, which points towards foundation models for fields in particle-based methods.

新论文 · v1arXiv:2610.39687

Transformer-inspired architectures make machine-learned electron densities accurate and transferable enough to bypass self-consistency

Jeheon Woo

原文摘要

We introduce machine learning models that accurately predict the electron density, the central variable of density functional theory. They are built on Transformer-inspired architectures, which require little computation per parameter and can therefore be enlarged at low cost. The proposed models, SwinUNETR-V2 and its attention-free counterpart NeXtUNETR, achieve state-of-the-art accuracy on QM9, with normalized mean absolute errors in the density averaging 0.075% and 0.046%, respectively. The predicted densities are accurate enough to bypass the self-consistent iteration: a single Kohn-Sham step reproduces the self-consistent electronic structure. For NeXtUNETR, the median errors are 0.036 meV in the total energy, 0.65 meV/angstrom in the forces and 1.8 meV in the HOMO-LUMO gap. The forces not only recover the self-consistent minima in geometry optimization but also successfully drive ab initio molecular dynamics. Fine-tuned on small datasets, both networks also transfer accurately to systems containing elements absent from QM9 or larger than its molecules.

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

新论文 · v1arXiv:2610.39575

Hidden Phase Transition in Single-Polymer Stretching under Elongational Flow

Aiqing Zhu, Fushuai Wang, Eleonore Vissol-Gaudin, Qianxiao Li, Beatrice W. Soh

原文摘要

Using machine learning, we identify a second transition in polymer chain stretching driven by planar elongational flow, beyond the well-known coil-stretch transition. We achieve this by developing a conditional extension of Universal and Identifiable Dissipative Dynamics (UIDD) that jointly learns reduced stochastic dynamics from microscopic trajectories across flow strengths and yields the corresponding stationary nonequilibrium free energy landscapes. As the flow strength increases, the evolving landscape exhibits the expected coil-stretch transition, and then a previously unrecognized dynamical transition. In the latter, the stretched states persist, but the distribution along a folding coordinate becomes bimodal when conditioned on small end-to-end separation. Large-deviation analysis of a simplified analytical chain model reproduces both transitions and shows that they are phase transitions in the long-chain limit. Single-molecule DNA experiments provide qualitative support for the dynamical transition through the predicted reversal of the folding response.

cond-mat.soft · cs.LG · physics.comp-ph

新论文 · v1arXiv:2610.39513

Distilling Large-Scale Machine Learning Interatomic Potentials to Predict Long-Timescale Electrolyte Transport Properties

Ishan Amin, Yue Jian, Nitesh Kumar, Christine Zhang, Jianwei Lai, Casey S. Mezerkor, Aaron M. Melemed, Jonathan R. Thurston 等 13 位作者

原文摘要

Accurately predicting the transport properties of liquid electrolytes is critical for next-generation battery design and requires force fields that are both quantum-mechanically accurate and fast enough for long-timescale simulation. Recent large-scale pretrained machine learning interatomic potentials (MLIPs) approach density-functional-theory accuracy, but remain too slow to access the necessary timescales to converge transport properties. We provide a knowledge distillation procedure to transfer the accuracy of a large-scale "teacher" MLIP into fast, system-specific "students", without any additional ab initio data. Our distilled models run ~40x faster, reproduce teacher-predicted structural observables, and produce stable 20 ns trajectories in days, rather than the months the teacher would require. Across a diverse set of sodium- and lithium-ion electrolytes, student-predicted self-diffusivities, ionic conductivities, and shear viscosities track experiment and outperform classical force-field predictions, establishing distillation as a practical route to accurate, long-timescale simulations necessary for high-throughput electrolyte screening.

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

版本更新 · v2arXiv:2601.04104

Point-Group Equivariant Neural Networks for Local Dynamics in Lattice Systems

Yunhao Fan, Gia-Wei Chern

原文摘要

We develop point-group equivariant neural networks for learning local mappings used in dynamical simulations of lattice systems. The same network acts on a finite neighborhood around each site, respecting lattice translations through shared parameters. The local configuration is decomposed into features that transform according to irreducible representations of the point group, and hidden features retain this organization throughout the network. Equivariant linear maps and symmetry-allowed tensor products then learn nonlinear spatial correlations while preserving the required transformation laws. This approach avoids constructing a fixed set of hand-crafted invariant descriptors, whose selection requires choices about which local correlations to retain. It also allows the complexity of the learned mapping to grow without enlarging its spatial cutoff. We demonstrate the construction by learning the forces governing adiabatic dynamics in the square-lattice Holstein model. Comparisons with exact diagonalization test the accuracy of the predicted forces and the evolution of spatial correlations. Force evaluation scales linearly with system size, allowing the trained model to simulate charge-density-wave ordering on large lattices. These simulations reproduce anomalously slow coarsening of the charge-density-wave domains, illustrating the use of the learned local mapping for collective dynamics.

cond-mat.str-el · cs.LG · physics.comp-ph

新论文 · v1arXiv:2610.39099

Data Driven Modeling of a Magnetic Newton's Cradle using the Optimization of a Discrete Loss

Dimitris Koumoutsakos, Sergey Litvinov

原文摘要

We investigate the dynamics of a magnetic Newton's cradle (MNC) using experiments, simulations through forward and inverse data driven models. In the MNC magnetic forces replace the instantaneous elastic collisions of the classical design. We compare point-dipole and finite-current-loop interaction models, identifying their parameters from direct measurements as well as through pendulum trajectories using the method of Optimizing a Discrete Loss (ODIL). For a synthetic three-pendulum twin, ODIL reproduces discretized trajectories to round-off accuracy and infers accurately magnet strength and damping from sparse data even when only one pendulum is observed. Model comparison shows that the point-dipole model compensates for near-field errors by underestimating the magnetic moment and produces structured residuals at each momentum transfer. The current-loop model removes this bias and, on full-precision recordings, also recovers the magnet radius. The continuous magnetic coupling reproduces the classical cradle's key behavior while enabling richer dynamics, including $N$ normal modes and a static repulsion offset. These results demonstrate that ODIL can infer physical parameters, and quantify model-form errors from sparse, noisy observations. Ultimately, this work establishes the magnetic Newton's cradle not merely as a physical curiosity, but as a rigorously quantifiable testbed for computational inverse modeling.

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

新论文 · v1arXiv:2610.39072

PhysicsNeMo-Mesh: GPU-Native Meshes and Simulation Cases for Physics AI

Peter D. Sharpe, Corey Adams, Negin Sobhani, Sanjay Choudhry

原文摘要

PhysicsNeMo-Mesh is the mesh module of the open-source PhysicsNeMo library. It provides mesh processing similar to PyVista, but on the GPU, in batches, and inside PyTorch's automatic differentiation. Like xarray for unstructured meshes, it attaches semantics to data: fields on points, cells, and whole meshes have names and shapes, and a simulation case keeps the complete PDE problem specification, including boundary conditions and their prescribed values. It addresses three problems that plague machine learning for physical simulation. First, GPU utilization is bottlenecked by I/O, because samples are very large relative to the compute per forward pass. Second, because traditional preprocessing is expensive, it is necessarily done once, during curation, rather than differently for each model and workflow at the point of use. Finally, advanced equivariant and mesh-native architectures require information that curation ordinarily discards. Fast GPU mesh processing makes it practical to preprocess at the point of use: on one GB200 GPU, mesh operations run $6.2\text{--}1{,}068\times$ faster than VTK with 72 threads, and loading a whole case is $8.0\text{--}88\times$ faster than reading its VTK files ($8.0\times$ when both read the same fields). Overlapped with training, this preprocessing costs $2.1\%$ of throughput for a $127\,\text{ms}$ Transolver step. So one dataset serves many models and workflows: in PhysicsNeMo's public recipe, one stored DrivAerML dataset feeds Transolver, GeoTransolver, and GLOBE. PhysicsNeMo-Mesh combines the speed of an intermediate array store with the flexibility of an archival format such as VTK. When shapes and wall conditions both vary, per-boundary conditions cut a heat-conduction error from $87\%$ to $6\text{--}9\%$. And by keeping field ranks and named boundaries, it retains the semantic structure that next-generation architectures will need.

physics.comp-ph · cs.CG · cs.LG

新论文 · v1arXiv:2605.16191Google Research

Optimized Three-Dimensional Photovoltaic Structures with LLM guided Tree Search

Michael P. Brenner, Lizzie Dorfman, John C. Platt

原文摘要

We present a case study for how AI coding systems can be used to generate novel scientific hypotheses. We combine a generic coding agent (Google's AntiGravity) with an LLM-driven tree search algorithm (Empirical Research Assistance / ERA) to autonomously generate high-efficiency three-dimensional photovoltaic (3DPV) structures that overcome losses limiting flat solar panels at mid-latitudes. These structures operate by presenting favorable angles to the sun throughout the day, and for illustrative purposes we focus on optimizing performance for a single solar day. Our workflow begins by using AntiGravity to reproduce calculations \cite{bernardi2012solar} showing that 3DPV can have energy densities much higher than stationary flat PV panels. We use these initial designs as the starting point for large scale tree search, where we seek improved solutions and score them for their diurnal yield. The initial tree search leads to nominally more efficient solutions, yet they are caused by algorithmic reward hacking, arising from non-physical design features such as structurally levitating disconnected tiers and exploitations of the discretizations in the optics solver. To counteract this, we develop a workflow where the coding agent iteratively patches the physics engine with constraints to eliminate reward hacking. With reward-hacking eliminated, ERA discovers a series of designs with various constraints and improved performance, including optimal designs with different fixed collector areas, optimizing zenith tracking and avoiding self shadowing. Combining coding agents with tree search (ERA) provides a powerful platform for scientific discovery, for problems whose solutions can be empirically evaluated with a score function.

cs.CL · cond-mat.other · physics.comp-ph