Gao, Bowen

10 publications

NeurIPS 2025 AANet: Virtual Screening Under Structural Uncertainty via Alignment and Aggregation Wenyu Zhu, Jianhui Wang, Bowen Gao, Yinjun Jia, Haichuan Tan, Ya-Qin Zhang, Wei-Ying Ma, Yanyan Lan

NeurIPS 2025 CIDD: Collaborative Intelligence for Structure-Based Drug Design Empowered by LLMs Bowen Gao, Yanwen Huang, Yiqiao Liu, Wenxuan Xie, Bowei He, Haichuan Tan, Wei-Ying Ma, Ya-Qin Zhang, Yanyan Lan

NeurIPS 2025 FIGRDock: Fast Interaction-Guided Regression for Flexible Docking Shikun Feng, Bicheng Lin, Yuanhuan Mo, Yuyan Ni, Wenyu Zhu, Bowen Gao, Wei-Ying Ma, Haitao Li, Yanyan Lan

ICLR 2025 Redefining the Task of Bioactivity Prediction Yanwen Huang, Bowen Gao, Yinjun Jia, Hongbo Ma, Wei-Ying Ma, Ya-Qin Zhang, Yanyan Lan

ICLR 2025 Reframing Structure-Based Drug Design Model Evaluation via Metrics Correlated to Practical Needs Bowen Gao, Haichuan Tan, Yanwen Huang, Minsi Ren, Xiao Huang, Wei-Ying Ma, Ya-Qin Zhang, Yanyan Lan

ICML 2024 Rethinking Specificity in SBDD: Leveraging Delta Score and Energy-Guided Diffusion Bowen Gao, Minsi Ren, Yuyan Ni, Yanwen Huang, Bo Qiang, Zhi-Ming Ma, Wei-Ying Ma, Yanyan Lan

ICLR 2024 Self-Supervised Pocket Pretraining via Protein Fragment-Surroundings Alignment Bowen Gao, Yinjun Jia, YuanLe Mo, Yuyan Ni, Wei-Ying Ma, Zhi-Ming Ma, Yanyan Lan

ICML 2023 Coarse-to-Fine: A Hierarchical Diffusion Model for Molecule Generation in 3D Bo Qiang, Yuxuan Song, Minkai Xu, Jingjing Gong, Bowen Gao, Hao Zhou, Wei-Ying Ma, Yanyan Lan

NeurIPSW 2023 Delta Score: Improving the Binding Assessment of Structure-Based Drug Design Methods Minsi Ren, Bowen Gao, Bo Qiang, Yanyan Lan

NeurIPS 2023 DrugCLIP: Contrastive Protein-Molecule Representation Learning for Virtual Screening Bowen Gao, Bo Qiang, Haichuan Tan, Yinjun Jia, Minsi Ren, Minsi Lu, Jingjing Liu, Wei-Ying Ma, Yanyan Lan