Aaron Feller

Graph Learning on Ensembles of Cyclic Peptides: An Investigation of Molecular Ensemble Modeling

Aaron Feller, Kris Deibler, Maxim Secor

Molecular property prediction from structure often uses a single representative conformation, even though many molecules exist as conformational ensembles in solution. We introduce EnsembleEGNN, a molecular ensemble foundation model that encodes an ensemble by first encoding each…Read more