Generating stable molecules using imitation and reinforcement learning

Chemical space is routinely explored by machine learning methods to discover interesting molecules, before time-consuming experimental synthesizing is attempted. However, these methods often rely on a graph representation, ignoring 3D information necessary for determining the stability of the molecu...

Ausführliche Beschreibung

Bibliographische Detailangaben

Hauptverfasser:	Meldgaard, Søren Ager, Köhler, Jonas, Mortensen, Henrik Lund, Christiansen, Mads-Peter V, Noé, Frank, Hammer, Bjørk
Format:	Artikel
Sprache:	eng
Schlagworte:	Computer Science - Learning Physics - Chemical Physics
Online-Zugang:	Volltext bestellen
Tags:	Tag hinzufügen Keine Tags, Fügen Sie den ersten Tag hinzu!