2025
Multi-domain Distribution Learning for De Novo Drug Design
Arne Schneuing, Ilia Igashov, Adrian W. Dobbelstein, Thomas Castiglione, Michael M. Bronstein, Bruno Correia
ICLR 2025poster
We introduce DrugFlow, a generative model for structure-based drug design that integrates continuous flow matching with discrete Markov bridges, demonstrating state-of-the-art performance in learning chemical, geometric, and physical aspects of three-dimensional protein-ligand data. We endow DrugFlo…