BioinformaticsChemical SciencePeer-reviewed
Teaching Diffusion Models Physics: Reinforcement Learning for Physically Valid Diffusion-Based Docking
James Henry Broster, Bojana Popovic, Diana A. Kondinskaia…·Fergus Imrie
This paper improves diffusion-based molecular docking by using reinforcement learning to enforce physical validity, enhancing pose accuracy without increasing computational cost.
DOI 10.1039/d6sc02655a