arXiv Machine Learning

Learning Nonlocal Interactions in Large-Scale Heterogeneous Metamaterials through Scientific Machine Learning

The paper introduces DANO, a domain‑decomposition attention neural operator that learns configuration‑dependent nonlocal interactions in heterogeneous systems governed by linear field equations using only field data. It demonstrates full‑field predictions for large‑scale optical metasurfaces, including transfer across domain sizes and inverse design, while validating the learned interactions through physics‑based interrogation. The work positions DANO as an AI‑for‑Science tool for discovering interactions and enabling scalable, customizable design of nonlocal multiscale systems such as virtual‑reality optics.

arXiv AI
Oct 5

Geometry Meets Physics: Data-Efficient Pre-Training for Unstructured Neural PDE Solvers

The paper presents a data‑efficient pre‑training framework for neural surrogate models solving PDEs on unstructured 3D geometries. It introduces a geometry‑driven strategy for steady‑state problems that uses intrinsic shape descriptors, and a physics‑driven approach for transient problems that generates synthetic PDE data online. Experiments show faster convergence, higher data efficiency, and improved accuracy during fine‑tuning, especially in low‑data settings.

By Luis Medrano-Navarro, Giacomo Baldan, Qiang Liu, Benjamin Holzschuh, Jan Hagnberger, Mathias Niepert, Nils Thuerey
arXiv Machine Learning
Aug 31

Euclidean Fourier Neural Operators

Euclidean Fourier Neural Operators (EFNOs) extend Fourier neural operators by making the spectral kernel a continuous function of physical wavevectors, thereby removing dependence on specific periodic domain shapes and sizes. This domain‑independent formulation allows EFNOs to learn operators that generalize across different grid resolutions and domain geometries. Experiments on a heat equation and a materials‑science task demonstrate that EFNOs can successfully transfer learned mappings to unseen grid sizes and crystal structures.

By Nathanael Bosch, Niklas Frederik Schmitz, Michael F. Herbst
arXiv Machine Learning
Sep 16

Can Deep Learning Achieve Cross-Physics Mapping?

The paper introduces Cross-Physics Mapping (CPM), an operator-learning framework that enables deep learning to translate physical fields governed by different equations. By aligning latent representations and applying a dimensionless scaling principle, CPM maps between heterogeneous domains such as diffusion and wave fields. Experiments with seven neural operator architectures show directional asymmetry: diffusion-to-wave mapping is harder, while wave-to-diffusion mapping is more stable, with neural operators outperforming conventional convolutional baselines.

By Pengfei Zhu, Julien Lecompagnon, Mathias Ziegler
arXiv AI
Jun 9

MatMind: A Structure-Activity Knowledge-Driven Generative Foundation Model for Materials Science

arXiv:2606. 07712v1 Announce Type: cross Abstract: Progress in AI-driven crystal materials science has so far been carried by narrow architectures purpose-built for individual tasks -- graph neural networks for property prediction, diffusion and flow-matching models for crystal generation -- each excelling within its niche yet unable to act as a shared backbone across the full spectrum of materials problems.

By Zhan'ao Yao, Boxuan Zhang, Jingyuan Shu, Xiaoyu Wu, Rongyan Wang, Linjing Li, Dajun Zeng, Yudong Yao, Tingwei Chen, Youwei Wang, Xiaolin Zhao, Jiahui Shi, Jianjun Liu
arXiv AI
Sep 15

Symmetry- and Property-Aware Crystal Generation with Reinforcement Learning for Inverse Materials Design

The paper introduces SPARC, a reinforcement learning framework that generates crystalline materials while respecting symmetry constraints essential for meaningful physical properties. SPARC is applied to two tasks: optimizing uniaxial dielectric anisotropy, which requires specific crystal classes, and maximizing spectroscopic limited maximum efficiency, a scalar objective that lets the algorithm discover suitable crystallographic motifs. The results demonstrate that symmetry is a foundational requirement for producing robust, realizable functional materials.

By Ting-Wei Hsu, Arun Bansil, Qimin Yan