MACE: Higher Order Equivariant Message Passing Neural Networks for Fast and Accurate Force Fields — mentioned by lukeplato

Tue, 14 May 2024 17:52:09 GMT

interatomic potential is a promising scale and there's been some interesting recent developments using equivariant graph neural networks: https://www.nature.com/articles/s41467-022-29939-5 https://arxiv.org/pdf/2206.07697

Paper and discussion history. A mention is not an endorsement.

MACE: Higher Order Equivariant Message Passing Neural Networks for Fast and Accurate Force Fields · HackerPapers discussions

MACE: Higher Order Equivariant Message Passing Neural Networks for Fast and Accurate Force Fields — mentioned by lukeplato