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Xufeng Liu

Xufeng Liu

Ph.D. Student in Computer Science
Department of Computer Science, Stony Brook University

Email: xufeng.liu@stonybrook.edu
         xufliu@cs.stonybrook.edu

Google Scholar

About Me

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

Research

Research Interests

  • 3D Graph Explanation
  • Trustworthy AI — Robustness & Fairness in 3D Molecular Graphs
  • Scientific Explanation with LLMs

Current Projects

  • Robustness in 3D Molecular Graphs
  • LLMs for Scientific Discovery

Academic Service

Reviewer:

  • ACM Transactions on Knowledge Discovery from Data (TKDD), 2024
  • International Conference on Machine Learning (ICML), 2024, 2025
  • Conference on Neural Information Processing Systems (NeurIPS), 2024, 2025
  • International Conference on Learning Representations (ICLR), 2025

Publications

  1. Xufeng Liu*, Yixuan Ding*, Jingxiang Qu, Yichi Zhang, Wenhan Gao†, Yi Liu†
    An LLM Agent for Molecular Optimization and Drug Pharmaceutical Improvement
    Findings of the 63rd Annual Meeting of the Association for Computational Linguistics (ACL), 2025.
  2. Jingxiang Qu*, Wenhan Gao*, Jiaxing Zhang, Xufeng Liu, Hua Wei, Haibin Ling, Yi Liu.
    RISE: Radius of Influence based Subgraph Extraction for 3D Molecular Graph Explanation
    The Forty-second International Conference on Machine Learning (ICML), 2025
    📄 Read Paper | 📚 Code
    🔖 Show BibTeX 
    @article{qu2025rise,
  title={RISE: Radius of Influence based Subgraph Extraction for 3D Molecular Graph Explanation},
  author={Qu, Jingxiang and Gao, Wenhan and Zhang, Jiaxing and Liu, Xufeng and Wei, Hua and Ling, Haibin and Liu, Yi},
  journal={arXiv preprint arXiv:2505.02247},
  year={2025}
}
  3. Xufeng Liu, Dongsheng Luo, Wenhan Gao, Yi Liu.
    3DGraphX: Explaining 3D Molecular Graph Models via Incorporating Chemical Priors
    Proceedings of the 31st SIGKDD Conference on Knowledge Discovery and Data Mining (KDD), 2025
    📄 Read Paper | 📺 Watch Presentation | 📚 Code
    🔖 Show BibTeX 
    @inproceedings{liu20253dgraphx,
  title={3DGraphX: Explaining 3D Molecular Graph Models via Incorporating Chemical Priors},
  author={Liu, Xufeng and Luo, Dongsheng and Gao, Wenhan and Liu, Yi},
  booktitle={Proceedings of the 31st ACM SIGKDD Conference on Knowledge Discovery and Data Mining V. 1},
  pages={859--870},
  year={2025}
}

Education