Amin Tavakoli

MLIPDiff: Guiding Denoising Diffusion Models for Structure-Based Drug Design via Machine-Learned Interatomic Potentials

Diffusion models have become a dominant approach to structure-based drug design. However, because they are trained primarily to fit reference structures, they often place ligands in physically implausible poses that clash with the protein. We introduce MLIPDiff, an inference-time guidance method that can be applied to...