About me
Ph.D. in Applied Math from Stony Brook
GenAI, AI for Science
The best way to contact me is through email: wenhan(dot)gao(at symbol)stonybrook(dot)edu 📫
First or Corresponding Author Publications
* indicates equal contributors/co-first authors; ‡ indicates equal senior contributors/co-corresponding authors
Scaling the Prior: Size-Consistent Geometric Diffusion for 3D Molecular Generation
Wenhan Gao, Jingxiang Qu, Yi Liu.
The Forty-third International Conference on Machine Learning (ICML), 2026
Feedback to Reasoning: LLM-Assisted Molecular Optimization with Domain Feedback and Historical Reasoning
Wenhan Gao, Xiran Fan, Chin-Chia Michael Yeh, Jiarui Sun, Yuzhong Chen, Menghai Pan, Mahashweta Das, Yi Liu.
Findings of the Association for Computational Linguistics: ACL, 2026
RL-Guider: Leveraging Historical Decisions and Feedback for Drug Editing with Large Language Models
Xufeng Liu*, Yixuan Ding*, Jingxiang Qu, Yichi Zhang, Wenhan Gao‡, Yi Liu‡.
Findings of the Association for Computational Linguistics: ACL, 2025
RISE: Radius of Influence based Subgraph Extraction for 3D Molecular Graph Explanation
Jingxiang Qu*, Wenhan Gao*, Jiaxing Zhang, Xufeng Liu, Hua Wei, Haibin Ling, Yi Liu.
The Forty-second International Conference on Machine Learning (ICML), 2025
Dynamic Schwartz-Fourier Neural Operator for Enhanced Expressive Power
Wenhan Gao, Jian Luo, Ruichen Xu, Yi Liu.
Transactions on Machine Learning Research (TMLR), 2025
Discretization-invariance? On the Discretization Mismatch Errors in Neural Operators
Wenhan Gao, Ruichen Xu, Yuefan Deng, Yi Liu.
The Thirteenth International Conference on Learning Representations (ICLR), 2025
Empowering Active Learning for 3D Molecular Graphs with Geometric Graph Isomorphism
Ronast Subedi*, Lu Wei*, Wenhan Gao*, Shayok Chakraborty, Yi Liu.
The Thirty-eighth Annual Conference on Neural Information Processing Systems (NeurIPS), 2024
Coordinate Transform Fourier Neural Operators for Symmetries in Physical Modelings
Wenhan Gao, Ruichen Xu, Hong Wang, Yi Liu.
Transactions on Machine Learning Research (TMLR), 2024
Active Learning Based Sampling for High-Dimensional Nonlinear Partial Differential Equations
Wenhan Gao, Chunmei Wang.
Journal of Computational Physics (JCP), 2023