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. An Zhang and Prof. Tat-Seng Chua. I graduated in 2023 from Xi’an Jiaotong University’s Young Gifted Program, a prestigious initiative for academically advanced students.

My research interests include large reasoning models, LLM agents, and AI for Science.

Selected Publications

• Search and Refine During Think: Autonomous Retrieval‑Augmented Reasoning of LLMs. Under Review of NeurIPS 2025.

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

• Multimodal Language Modelingfor High-Accuracy Single Cell Transcriptomics Analysis andGeneration. Under Review of NeurIPS 2025.

  Yaorui Shi*, Jiaqi Yang*, Sihang Li, Junfeng Fang, Xiang Wang, Zhiyuan Liu, Yang Zhang

• Intelligent System for Automated Molecular Patent Infringement Assessment. [Arxiv]

  Yaorui Shi*, Sihang Li*, Taiyan Zhang, Xi Fang, Jiankun Wang, Zhiyuan Liu, Guojiang Zhao, Zhengdan Zhu, Zhifeng Gao, Renxin Zhong, Linfeng Zhang, Guolin Ke, Weinan E, Hengxing Cai, Xiang Wang

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

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

• ReactXT: Understanding Molecular” Reaction-ship” via Reaction-Contextualized Molecule-Text Pretraining. 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. 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. EMNLP 2023. [Arxiv] [Code]

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

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