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

Molecular property prediction from structure often uses a single representative conformation, even though many molecules exist as conformational ensembles in solution.

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…