Decoding the Protein-ligand Interactions Using Parallel Graph Neural Networks. - Carter Knutson; Mridula Bontha; Jenna A. Bilbrey; Neeraj Kumar (CoRR, 2021)

De novo design of protein target specific scaffold-based Inhibitors via Reinforcement Learning. - Andrew D. McNaughton; Mridula S. Bontha; Carter R. Knutson; Jenna A. Pope; Neeraj Kumar (CoRR, 2022)