Hi! I’m 史曜睿, a third-year (2023-present) Ph.D. student at the University of Science and Technology of China (USTC) under the supervision of Prof. An Zhang and Prof. Xiang Wang. In 2023, I joined the Next++ Research Centre as a research intern, working with Prof. Tat-Seng Chua. I graduated in 2023 from Xi’an Jiaotong University’s Young Gifted Program, a prestigious initiative for academically advanced students. In past 3 years, I have published papers on top-tier AI conferences such as NeurIPS, ACL, EMNLP and ICLR.

My research interests include LLM agents (especially deep search agents and agentic memory), LLM Reasoning, and AI for Science.

Selected Publications

• Search and Refine During Think: Facilitating Knowledge Refinement for Improved Retrieval-Augmented Reasoning. Published in NeurIPS 2025. [Website] [Arxiv] [Code]

  Yaorui Shi*, Sihang Li*, Chang Wu, Zhiyuan Liu, Junfeng Fang, Hengxing Cai, An Zhang, Xiang Wang

• ReactXT: Understanding Molecular” Reaction-ship” via Reaction-Contextualized Molecule-Text Pretraining. Published in ACL 2024. [Website] [Arxiv] [Code] [Demo]

  Zhiyuan Liu*, Yaorui Shi*, An Zhang, Sihang Li, Enzhi Zhang, Xiang Wang, Kenji Kawaguchi, Tat-Seng Chua.

• Rethinking Tokenizer and Decoder in Masked Graph Modeling for Molecules. Published in NeurIPS 2023. [Arxiv] [Code]

  Zhiyuan Liu, Yaorui Shi, An Zhang, Enzhi Zhang, Kenji Kawaguchi, Xiang Wang, Tat-Seng Chua.

• ReLM: Leveraging Language Models for Enhanced Chemical Reaction Prediction. Published in EMNLP 2023. [Arxiv] [Code]

  Yaorui Shi, An Zhang, Enzhi Zhang, Zhiyuan Liu, Xiang Wang.

• Scilitllm: How to adapt llms for scientific literature understanding. Published in ICLR 2025. [Arxiv]

  Sihang Li*, Jin Huang*, Jiaxi Zhuang, Yaorui Shi, Xiaochen Cai, Mingjun Xu, Xiang Wang, Linfeng Zhang, Guolin Ke, Hengxing Cai.

Honors & Awards

• Silver Medal at the 2021 ICPC Asia Regional Contest, 2022.
• Participated in the online TV program Super Brain (最强大脑) in China, 2018.12