MolPIF: a parameter interpolation flow model for molecule generation

doi:10.1093/bioinformatics/btag323

MolPIF: a parameter interpolation flow model for molecule generation

2026-05-23

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DOI：10.1093/bioinformatics/btag323

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Structure-based drug design (SBDD) has advanced with deep generative models, but bridging the gap between continuous atomic coordinates and discrete atom types remains a challenge. Current approaches, such as diffusion and flow matching models, often fail to unify these heterogeneous modalities, relying on separate strategies or ill-fitting Euclidean metrics for discrete variables. This lack of a consistent framework limits generative models’ ability to capture the geometric and chemical structure of protein–ligand complexes.

MolPIF: a parameter interpolation flow model for molecule generation

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