Author

Yu Zhang

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Preprint Oct 2026

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...

Yi-Yan Liao, Amin Tavakoli, Yu Zhang et al. · 0 citations

#artificial intelligence Preprint Oct 2026

MoLRSI: A Recursive Self-Improving AI agent for Molecular Discovery

Molecular discovery requires navigating vast combinatorial search spaces while balancing competing biological objectives. AI agents can automate expert-defined molecular design protocols, but automation alone does not address how to optimize workflows for new tasks or improve their development through experience. Here...

Yi-Kun Zhang, Xi-Wei Cheng, Ming-Ze Yuan et al. · 1 citation