A Euclidean transformer for fast and stable machine learned force fields.

ABSTRACT: Recent years have seen vast progress in the development of machine learned force fields (MLFFs) based on ab-initio reference calculations. Despite achieving low test errors, the reliability of MLFFs in molecular dynamics (MD) simulations is facing growing scrutiny due to concerns about instability over extended simulation timescales. Our findings suggest a potential connection between robustness to cumulative inaccuracies and the use of equivariant representations in MLFFs, but the computational cost associated with these representations can limit this advantage in practice. To address this, we propose a transformer architecture called SO3KRATES that combines sparse equivariant representations (Euclidean variables) with a self-attention mechanism that separates invariant and equivariant in

SUBMITTER: Frank JT 

PROVIDER: S-EPMC11303804 | biostudies-literature | 2024 Aug

REPOSITORIES: biostudies-literature