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I am a Ph.D. candidate at University of Illinois Urbana-Champaign (UIUC). I received my Master’s degree at University of Illinois Chicago (UIC) in 2021 and Bachelor’s degree at Xi’an Jiaotong University (XJTU) in 2020.
Research Interests
My research interests lie at machine learning and large language models for chemistry and biology including:
- Computer-aided synthesis planning
- Reasoning LLMs and LLM agents for chemistry
- AI for Science in chemistry and biology
| Please feel free to contact me for discussion and collaboration. |
Publications
| See full list in my Google Scholar profile. |
2025
FGBench: A Dataset and Benchmark for Molecular Property Reasoning at Functional Group-Level in Large Language Models
Xuan Liu, Siru Ouyang, Xianrui Zhong, Jiawei Han, Huimin Zhao
NeurIPS 2025 Datasets and Benchmarks Track [ Paper ] | [ Code ]
AccFG: Accurate Functional Group Extraction and Molecular Structure Comparison
Xuan Liu, Sarathkrishna Swaminathan, Dmitry Zubarev, Brandi Ransom, Nathaniel Park, Kristin Schmidt, and Huimin Zhao
Journal of Chemical Information and Modeling (2025) [ Paper ] | [ Code ]
Chemoenzymatic synthesis planning guided by synthetic potential score
Xuan Liu, Hongxiang Li, Huimin Zhao
Digital Discovery (2025) [ Paper ] | [ Code ] | [ Web Tool ]
2024
Structured Chemistry Reasoning with Large Language Models
Siru Ouyang, Zhuosheng Zhang, Bing Yan, Xuan Liu, Yejin Choi, Jiawei Han, and Lianhui Qin.
ICML 2024. [ Paper | Code ]
Chem-FINESE: Validating fine-grained few-shot entity extraction through text reconstruction
Qingyun Wang, Zixuan Zhang, Hongxiang Li, Xuan Liu, Jiawei Han, Huimin Zhao, Heng Ji
EACL 2024 Findings. [ Paper ]
Chemoenzymatic Synthesis Planning Guided by Reaction Type Score
Hongxiang Li, Xuan Liu, Guangde Jiang, Huimin Zhao
Journal of Chemical Information and Modeling (2024). [ Paper ]
2023
Reaction miner: An integrated system for chemical reaction extraction from textual data
Ming Zhong, Siru Ouyang, Yizhu Jiao, Priyanka Kargupta, Leo Luo, Yanzhen Shen, Bobby Zhou, Xianrui Zhong, Xuan Liu, Hongxiang Li, Jinfeng Xiao, Minhao Jiang, Vivian Hu, Xuan Wang, Heng Ji, Martin Burke, Huimin Zhao, Jiawei Han EMNLP 2023 Demo [ Paper]
Machine learning-enabled retrobiosynthesis of molecules
Tianhao Yu, Aashutosh Girish Boob, Michael J Volk, Xuan Liu, Haiyang Cui, Huimin Zhao
Nature Catalysis (2023). [ Paper]