3 papers
cs.LG2025
Learning Protein-Ligand Binding in Hyperbolic Space
Jianhui Wang, Wenyu Zhu, Bowen Gao +4
Protein-ligand binding prediction is central to virtual screening and affinity ranking, two fundamental tasks in drug discovery. While recent retrieval-based methods embed ligands…
cs.LG2025
AANet: Virtual Screening under Structural Uncertainty via Alignment and Aggregation
Wenyu Zhu, Jianhui Wang, Bowen Gao +5
Virtual screening (VS) is a critical component of modern drug discovery, yet most existing methods--whether physics-based or deep learning-based--are developed around holo protein…
cs.LG2025
Coder as Editor: Code-driven Interpretable Molecular Optimization
Wenyu Zhu, Chengzhu Li, Xiaohe Tian +7
Molecular optimization is a central task in drug discovery that requires precise structural reasoning and domain knowledge. While large language models (LLMs) have shown promise in…