A Framework for a Generalization Analysis of Machine-Learned Interatomic Potentials

DOI10.1137/22m152267xzbMath1526.74005arXiv2209.05366OpenAlexW4385738720MaRDI QIDQ6051541

Yangshuai Wang, Christoph Ortner

Publication date: 20 October 2023

Published in: Multiscale Modeling & Simulation (Search for Journal in Brave)

Full work available at URL: https://arxiv.org/abs/2209.05366

zbMATH Keywords

existencea priori error estimateequilibrium stabilityBravais latticecrystal multiple point defectlinear atomic cluster expansionmolecular simulation algorithm

Mathematics Subject Classification ID

Learning and adaptive systems in artificial intelligence (68T05) Crystalline structure (74E15) PDEs in connection with mechanics of deformable solids (35Q74) Numerical and other methods in solid mechanics (74S99) Molecular, statistical, and kinetic theories in solid mechanics (74A25)

Related Items (1)

A theoretical case study of the generalization of machine-learned potentials

Cites Work

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