About me

Hi, I’m Kehan Guo, a Ph.D student in Computer Science and Engineering at the University of Notre Dame, advised by Professor.Xiangliang Zhang. I am also glad to be a member of NSF Center for Computer Assisted Synthesis (C-CAS).Before that, I earned my M.S in Boston University.

I am seeking potential research collaborations and the position of industry research intern. If you are interested, please contact me.

📖: Research Interest

I am exploring how to enhance the reasoning & planning capabilities of Large Language Models to address problem in scientific domain.

For technologies, my studies encompass Large language models (LLM), LLM-based agents, Machine Unlearning, and Generative Models.

For practical applications, my studies encompass Scientific Domains, OOD detection, and Automated ML Systems, which naturally require better planning and reasoning capabilities of intelligent systems.

🔥: News

2024.05: One paper is accepted by ACL 2025
2023.12: One paper is accepted by AAAI 2024.
2023.12: One paper is accepted by AAAI 2024.
2023.09: One first-author paper is accepted by NeurIP S2024
2023.04: One paper is accepted by IJCAI 2023

📎: Selected Publications

What can Large Language Models do in chemistry? A comprehensive benchmark on eight tasks

Kehan Guo∗, Taicheng Guo∗ , Bozhao Nan, Zhenwen Liang, Zhichun Guo, Nitesh V. Chawla, Olaf Wiest, Xiangliang Zhang

Neural Information Processing Systems (NeurIPS 2023) PDF Code

Can LLMs Solve Molecule Puzzles? A Multimodal Benchmark for Molecular Structure Elucidation

Kehan Guo, Bozhao Nan, Yujun Zhou, Taicheng Guo, Zhichun Guo, Mihir Surve, Zhenwen Liang, Nitesh V. Chawla, Olaf Wiest, Xiangliang Zhang

In Submission

:phone: Contact

[Email]: kguo2 [at] nd [dot] edu
[Office]: 244 Fitzpatrick Hall of Engineering
[Location]: University of Notre Dame, Notre Dame, IN 46565