Scalable Parallel Algorithm for Graph Neural Network Interatomic Potentials in Molecular Dynamics Simulations

Message-passing graph neural network interatomic potentials (GNN-IPs), particularly those with equivariant representations such as NequIP, are attracting significant attention due to their data efficiency and high accuracy. However, parallelizing GNN-IPs poses challenges because multiple message-pas...

Full description

Bibliographic Details

Published in:	Journal of chemical theory and computation Vol. 20; no. 11; p. 4857
Main Authors:	Park, Yutack, Kim, Jaesun, Hwang, Seungwoo, Han, Seungwu
Format:	Journal Article
Language:	English
Published:	United States 11.06.2024
ISSN:	1549-9626, 1549-9626
Online Access:	Get more information
Tags:	Add Tag No Tags, Be the first to tag this record!