Xufeng Liu

I am a second-year Ph.D. student in Computer Science at Stony Brook University, advised by Prof. Yi Liu.

My research interests include Explainable AI, AI for Science, and LLMs for Science.

05/2025: Paper An RL Agent for Drug Discovery accepted to the ACL 2025 Findings Track.
04/2025: Presented work on RL Agent at the IACS Research Day.
12/2024: Passed the CS qualifier.
11/2024: Paper 3DGraphX accepted to KDD 2025.
03/2024: Presented work on XAI for Science at the CS Graduate Research Day.
01/2024: Joined Stony Brook University as a CS PhD student in Spring 2024.

Most recent publications on Google Scholar.
* indicates equal contribution.
^‡ indicates equal senior contribution.

An LLM Agent for Molecular Optimization and Drug Pharmaceutical Improvement

Xufeng Liu^*, Yixuan Ding^*, Jingxiang Qu, Yichi Zhang, Wenhan Gao^‡, Yi Liu^‡

Findings of the 63rd Annual Meeting of the Association for Computational Linguistics (ACL), 2025.

Code

3DGraphX: Explaining 3D Molecular Graph Models via Incorporating Chemical Priors

Xufeng Liu, Dongsheng Luo, Wenhan Gao, Yi Liu

Proceedings of the 31st SIGKDD Conference on Knowledge Discovery and Data Mining (KDD), 2025.

Paper Video Code

An LLM Agent for Molecular Optimization and Drug Pharmaceutical Improvement

Xufeng Liu^*, Yixuan Ding^*, Jingxiang Qu, Yichi Zhang, Wenhan Gao^‡, Yi Liu^‡

Findings of the 63rd Annual Meeting of the Association for Computational Linguistics (ACL), 2025.

Code

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

Paper Code

3DGraphX: Explaining 3D Molecular Graph Models via Incorporating Chemical Priors

Xufeng Liu, Dongsheng Luo, Wenhan Gao, Yi Liu

Proceedings of the 31st SIGKDD Conference on Knowledge Discovery and Data Mining (KDD), 2025.

Paper Video Code

Conference/Journal Reviewer:

Stony Brook University Jan. 2024 - now

Ph.D. Student
Department of Computer Science
Shanghai Jiao Tong University Sep. 2019 - Aug. 2022

M.E. Student
School of Electronic Information & Electrical Engineering

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