Engineering Laboratory, University of Cambridge, Cambridge, CB2 1PZ UK; Department of Chemistry, ENS Paris-Saclay, Université Paris-Saclay, 91190 Gif-sur-Yvette, France; Department of Mathematics, University of British Columbia, Vancouver, BC, Canada V6T 1Z2; Engineering Laboratory, University of Cambridge, Cambridge, CB2 1PZ UK
Ilyes Batatia, David P Kovacs, Gregor Simm, Christoph Ortner, Gabor Csanyi
GNN;graph neural network;equivariance;higher order;message passing neural network;point clouds;molecules
MACE: Higher Order Equivariant Message Passing Neural Networks for Fast and Accurate Force Fields