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Jinfeng Liu

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#diffusion models Open access Oct 2026

Interaction-Aware Machine Learning Interatomic Potential Guidance for Diffusion-Based 3D Ligand Generation in Protein Pockets

Protein-conditioned three-dimensional (3D) generative models can directlyconstruct ligands in target binding pockets, but learning the structuraldistribution of known complexes does not ensure that sampled poses occupyfavorable regions of the underlying energy landscape. Recent guidancestrategies have begun to introduc...

Hejing Huo, Jinfeng Liu · 0 citations
#diffusion models Open access Sep 2026

Interaction-aware physical guidance module for diffusion-based ligand generation

Reference implementation of the interaction-aware physical guidance moduleused with the DiffGui diffusion model. During late-stage denoising the predicted ligand state is reconstructed into achemistry-aware heavy-atom proxy and evaluated with the MACE-OFF24 potentialunder a fixed local protein environment. Two evaluati...

Hejing Huo, Jinfeng Liu · 0 citations

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