Ensemble modeling

GeoGraph: Geometric and Graph-based Ensemble Descriptors for Intrinsically Disordered Proteins

GeoGraph is a lightweight, simulation-informed transformer model that predicts aggregate geometric properties of intrinsically disordered protein (IDP) conformational ensembles directly from their amino acid sequence.

Eoin Quinn and, Marco Carobene and, Jean Quentin and, Sebastien Boyer, Miguel Arbesú Andrés, Oliver Bent