MLIPDiff: Guiding Denoising Diffusion Models for Structure-Based Drug Design via Machine-Learned Interatomic Potentials
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arXiv:2610.33315v1 Announce Type: new Abstract: 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 introduc…
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- 2026-10-27 04:00 · arXiv cs.LG
MLIPDiff: Guiding Denoising Diffusion Models for Structure-Based Drug Design via Machine-Learned Interatomic Potentials