4 papers
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…
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…
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…
Twin Co-Adaptive Dialogue for Progressive Image Generation
Jianhui Wang, Yangfan He, Yan Zhong +12
Modern text-to-image generation systems have enabled the creation of remarkably realistic and high-quality visuals, yet they often falter when handling the inherent ambiguities in…