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cs.AI2026
Probe Before You Edit: Probing-Guided Molecular Optimization for LLM Agents in Structure-Based Drug Design
Zaifei Yang, Weiyu Chen, Yaqing Wang +1
Structure-based drug design increasingly employs LLM agents to iteratively refine ligands against a target pocket, yet a viable ligand must satisfy two often-conflicting objectives…
q-bio.QM2026
Enhancing Protein-Protein Interaction Prediction with Hierarchical Motif-based Multimodal Protein Embedding
Zaifei Yang, Samuel Ping-Man Choi, James Kwok
Protein-protein interactions (PPIs) are essential for many biological processes. However, existing PPI prediction approaches suffer from two major limitations: they overlook the hi…