Computer Science and Artificial Intelligence Laboratory, MIT, Cambridge, MA 02139; Department of Chemical Engineering, MIT, Cambridge, MA 02139
Octavian Ganea, Lagnajit Pattanaik, Connor Coley, Regina Barzilay, Klavs Jensen, William Green, Tommi Jaakkola
molecular conformer generation;molecular geometry;molecular generative models;message passing neural networks;3D generation;molecular conformations
GeoMol: Torsional Geometric Generation of Molecular 3D Conformer Ensembles