MLIPDiff uses physics-informed guidance to steer diffusion models for structure-based drug design with interatomic potentials
Read the original at arxiv.org→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...
Original headline: "MLIPDiff: Guiding Denoising Diffusion Models for Structure-Based Drug Design via Machine-Learned Interatomic Potentials"
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- Oct 27, 04:00 UTC arXiv cs.LG lead source MLIPDiff: Guiding Denoising Diffusion Models for Structure-Based Drug Design via Machine-Learned Interatomic Potentials