Hi, I’m Kehan Guo, a Ph.D student in Computer Science and Engineering at the University of Notre Dame, supervised by Professor Xiangliang Zhang. I am also glad to be a member of the NSF Center for Computer Assisted Synthesis (C-CAS), where we collaborate with chemists and data scientists to develop data-driven approaches that make synthetic chemistry more predictable and efficient.

Previously, I completed my Master’s at Boston University, where I worked with Professor Lei Tian.

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

📖 Research

My research is centered on three pivotal topics:

Enhancing Reasoning of Generative Models: Developing robust frameworks to evaluate and improve the reasoning and planning ability of foundational generative models within specific application domains.
Superior Approaches to Achieving AGI: Exploring data-centric methods for scalable model alignment and evolution to achieve Artificial General Intelligence that adheres to human values and ethical standards.
Effectiveness in Downstream Applications: Critically assessing the practical impact of current AI technologies on downstream applications, particularly their transformative potential in fields like AI4Science, agentic models, and social sciences.

🔥 News

2024.09: 🎉🎉 MolPuzzle has been accepted by NeurIPS 2024 Dataset and Benchmark Track as a spotlight!
2024.09: 🎉🎉 One paper has been accepted by main conference of EMNLP 2024!
2024.06: 🎉🎉 I passed my Ph.D. Qualification exam!
2024.05: 🎉🎉 One paper has been accepted by ACL 2025
2023.12: 🎉🎉 One paper has been accepted by AAAI 2024.
2023.09: 🎉🎉 One first-author paper has been accepted by NeurIPS 2023
2023.04: 🎉🎉 One paper has been accepted by IJCAI 2023

See more publications in my Google Scholar

NeurIPS 2024 as Spotlight

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

NeurIPS 2023

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

LabSafety Bench: Benchmarking LLMs on Safety Issues in Scientific Labs, Yujun Zhou, Jingdong Yang, Kehan Guo, Pin-Yu Chen, Tian Gao, Werner Geyer, Nuno Moniz, Nitesh V Chawla, Xiangliang Zhang
Defending Jailbreak Prompts via In-Context Adversarial Game, Yujun Zhou, Yufei Han, Haomin Zhuang, Taicheng Guo, Kehan Guo, Zhenwen Liang, Hongyan Bao, and Xiangliang Zhang
SceMQA: A Scientific College Entrance Level Multimodal Question Answering Benchmark, Zhenwen Liang, Kehan Guo, Gang Liu, Taicheng Guo, Yujun Zhou, Tianyu Yang, Jiajun Jiao, Renjie Pi,Jipeng Zhang, Xiangliang Zhang
Uncertainty-aware Yield Prediction with Multi-modal Molecular Features Jiayuan Chen, Kehan Guo, Zhen Liu, Olexandr Isayev, Xiangliang Zhang
Graph-based Molecular Representation Learning Zhichun Guo, Kehan Guo, Bozhao Nan, Yijun Tian, Roshni G. Iyer, Yihong Ma, Olaf Wiest, Xiangliang Zhang, Wei Wang, Chuxu Zhang, Nitesh V. Chawla

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