CSAIL, Massachusetts Institute of Technology; Dana-Farber Cancer Institute and Harvard Medical School; University of California, Berkeley
Gabriele Corso, Arthur Deng, Nicholas Polizzi, Regina Barzilay, Tommi Jaakkola
generalization;molecular docking;protein-ligand binding;diffusion models;benchmark;bootstrapping;self-training
Deep Confident Steps to New Pockets: Strategies for Docking Generalization