361 citations · 931 across the 14 of their papers we have counts for
3 papers · 1 filter
DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking
Gabriele Corso, Hannes Stärk, Bowen Jing +2
Predicting the binding structure of a small molecule ligand to a protein -- a task known as molecular docking -- is critical to drug design. Recent deep learning methods that treat…
Torsional Diffusion for Molecular Conformer Generation
Bowen Jing, Gabriele Corso, Jeffrey Chang +2
Molecular conformer generation is a fundamental task in computational chemistry. Several machine learning approaches have been developed, but none have outperformed state-of-the-ar…
Subspace Diffusion Generative Models
Bowen Jing, Gabriele Corso, Renato Berlinghieri +1
Score-based models generate samples by mapping noise to data (and vice versa) via a high-dimensional diffusion process. We question whether it is necessary to run this entire proce…