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equivariant neural networks 1foundation models 1machine-learned interatomic potentials 1materials discovery 1thermal conductivity prediction 1

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1 paper

physics.comp-ph2026

Fast and Accurate Foundation Models for Equivariant Machine-Learned Interatomic Potentials

Seán R. Kavanagh, Chuin Wei Tan, Menghang Wang +12

The paper presents fast and accurate equivariant machine‑learned interatomic potentials (NequIP and Allegro) as foundation models that scale to ultra‑large datasets while maintaini…