Computational Science Laboratory, Pompeu Fabra University, PRBB, C/ Doctor Aiguader 88, 08003 Barcelona, Spain and Institute of Cognitive Science, Osnabrück University, Neuer Graben 29 / Schloss, 49074 Osnabrück, Germany; Computational Science Laboratory, Pompeu Fabra University, C/ Doctor Aiguader 88, 08003 Barcelona, Spain and ICREA, Passeig Lluis Companys 23, 08010 Barcelona, Spain and Acellera Labs, C/ Doctor Trueta 183, 08005 Barcelona, Spain
Philipp Thölke, Gianni De Fabritiis
Molecular Modeling;Quantum Chemistry;Attention;Transformers
Equivariant Transformers for Neural Network based Molecular Potentials