DFG Cluster of Excellence “Unifying Systems in Catalysis” (UniSysCat), Technische Universität Berlin, 10623 Berlin, Germany; Department of Artiﬁcial Intelligence, Korea University, Anam-dong, Seongbuk-gu, Seoul 02841, Korea; Machine Learning Group, Technische Universität Berlin, 10587 Berlin, Germany; Computational Research Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720; Institute of Physics, École Polytechnique Fédérale de Lausanne, 1015 Lausanne, Switzerland
Oliver Unke, Mihail Bogojeski, Michael Gastegger, Mario Geiger, Tess Smidt, Klaus-Robert Müller
Deep learning;quantum chemistry;steerable networks;message passing networks
SE(3)-equivariant prediction of molecular wavefunctions and electronic densities