Harnessing Simulation for Molecular Embeddings. - Christopher Fifty; Joseph M. Paggi; Ehsan Amid; Jure Leskovec; Ron O. Dror (CoRR, 2023)

FlexVDW: A machine learning approach to account for protein flexibility in ligand docking. - Patricia Suriana; Joseph M. Paggi; Ron O. Dror (CoRR, 2023)