I have long worked on AI for Science, with a focus on AI-driven target discovery and molecular design. The design space of molecular science is virtually infinite, whereas wet-lab validation remains costly, slow, and burdened by an extremely low success rate. To resolve this central tension, I study a new paradigm for precise molecular-science discovery built on four-in-one collaboration—”Expert Wisdom + General Intelligence + Specialized Tools + Automated Experimentation”—and build a human–AI collaborative, dry–wet closed-loop intelligent research platform, advancing AI from a computational aid toward practical, autonomous molecular-science discovery. Representative work has appeared as lead author in journals such as Nature Machine Intelligence, The Innovation, and Advanced Science. Current research interests include:
- Foundational AI: large-model agents and swarm intelligence; graph data processing and graph learning
- AI for Science: targeted design of small molecules, peptides, proteins, small nucleic acids, and materials; dry–wet closed-loop robotic scientists
Let’s talk: I’m always glad to hear from fellow researchers and students—happy to exchange ideas and explore collaborations (WeChat: yvquanli).
Call for papers: Submissions to The Innovation Drug Discovery / The Innovation / Exploration / iMeta are warmly welcomed—high-quality manuscripts will be recommended for expedited peer review.
Recruiting: Openings for Master’s/PhD students, joint-training candidates, and interns. My pledge: never grab first authorship, never berate students, never unjustly delay graduation. You can expect a proper onboarding, attentive day-to-day guidance, and ample computing resources. My goal is for every student to produce a first-author paper in a Q1 journal or A-level conference, with full support for outstanding students aiming at Nature/Cell/Science sub-journals.
🎓 Education
| 2019.9 - 2024.6 | Ph.D. - Lanzhou University, School of Chemistry and Chemical Engineering (Major: Chemoinformatics, Supervisor: Prof. Xiaojun Yao) |
| 2015.9 - 2019.6 | Bachelor - Qinghai University, School of Computer Science (Major: Computer Science and Technology) |
🧑💻 Work Experience
| 2024.10 - Present | Guizhou University, Provincial Big Data Laboratory / College of Computer Science, Special-term Professor |
| 2024.10 - Present | Guizhou University, State Key Laboratory of Green Pesticide, Visiting Researcher |
| 2022.7 - 2023.4 | Beijing Academy of Artificial Intelligence (BAAI) Jie Fu's Team, Research Intern |
| 2020.8 - 2022.6 | Tencent Quantum Lab, Joint Training (Co-supervisor: Dr. Changyu Hsieh) |
🏛️ Academic Services
| 2026.5 - Present | Professional Committee on Agricultural and Forestry Informatics, China Society of Bioinformatics, Youth Committee Member |
| 2026.1 - Present | The Innovation Drug Discovery (Targeting IF 25~30), Founding Preparatory Committee Member; Academic Editor (Executive) |
| 2025.8 - Present | The Innovation (Comprehensive Q1 IF=39.5), Youth Editorial Board |
| 2025.8 - Present | iMeta (Biology Q1 IF=44.4), Youth Editorial Board |
| 2024.9 - Present | Exploration (Comprehensive Q1 IF=30.4), Youth Editorial Board; Deputy Director of the Plant Science Division |
| 2024.8 - Present | China-Sri Lanka Belt and Road Joint Laboratory of Tea Green Prevention and Control Technology, Founding Participant |
| 2026.1 | The 6th International Conference on Green Plant Protection Innovation, Organizing Committee |
| 2025.1, 2025.8 | Guizhou Provincial Big Data Bureau, AI Industry Review Expert Group, Leader |
📑 Research Projects
[1] Guizhou Provincial Science & Technology Program (Innovation Platform Program, Guizhou Provincial Laboratory Major Project) — Key Technologies for Capability-Oriented Public Data Operation and Application, Sub-project 3: Trusted Supply and Collaborative Circulation of Public Data Capabilities, ¥1.99M, 2026, Sub-project PI
[2] National Data Bureau Pilot Dataset Program — Multimodal Plant-Protection Dataset of Crop Pests, Diseases, Weeds, and Pesticides, 2026, Sub-project PI
[3] NSFC Regional Project — AI-Driven Mining of RNAi Genes in Wheat-Field Aphids and RNAi Pesticide Design, ¥320K, 2026, PI
[4] Guizhou University Talent Introduction Program — Novel Methods for Multi-Constrained Small-Molecule Generative Design, ¥400K, 2024, PI
👥 Team Members
|
Own Students Yuxuan Jiang, Master '25, RNA Small Molecule Inhibitors Weixun Chen, Master '25, Agent Molecular Design |
Joint Ph.D. Students Xinyu Dong¹, Ph.D. '24, Multi-objective Molecular Generation Guangyi Huang¹, Ph.D. '24, AI Target Discovery Mutian He², Ph.D. '25, Macromolecular Drugs Shihang Wang², Ph.D. '25, Cell Phenotype Learning Daohong Gong², Ph.D. '25, Targeted Protein Degradation Design Jinyu Cui³, Ph.D. '25, Peptide and Delivery Design Hushuangyin Tang², Ph.D. '26, Delivery Systems |
Joint Master's Students Jun Zhou¹, Master '24, Synthesis Planning Lei Zhu³, Master '24, Antimicrobial Peptide Design Chaoyang Xie⁴, Master '23, Molecular Property Prediction Alumni Huiyang Hong, Undergrad '22, Now at Prof. Tingjun Hou's Group |
Close Collaborators (Supervisors): Gefei Hao¹, Xiaojun Yao², Wenchao Yang³, Joint Supervisor⁴
Close Partner: Xiaorui Wang, Special-term Associate Professor at School of Synthetic Biology, Shenzhen University of Technology, Research Direction: AI Synthesis Planning
📝 Selected Publications
[1] Li et al. An adaptive graph learning method for automated molecular interactions and properties predictions. Nature Machine Intelligence IF=29.8
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[2] Li et al. Introducing block design in graph neural networks for molecular properties prediction. Chemical Engineering Journal IF=12.5
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[3] Li* et al. Spectral decomposition of chemical semantics for activity cliffs-aware molecular property prediction. Advanced Science IF=14.1
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[4] Li* et al. Learning hierarchical interaction for accurate molecular property prediction. Communications Chemistry IF=6.2
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[5] Li† et al. AI for science: Progress, challenges, and perspectives. The Innovation IF=39.5
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All Publications
2026
- [2026e] Shuo Liu, Xiang Zhang, Haixia Feng, Yuquan Li, Xiaoqing Gong, Yong Liang*, Xiaojun Yao*, Huanxiang Liu*. A unified hierarchical multiscale fusion framework for drug-target affinity prediction: from benchmark performance to nanomolar inhibitor discovery[J].
Advanced Science, 2026: e77345. [HTML] [PDF] - [2026d] Yongjun Xu†, Zezhi Shao†, Xin Liu†, Yuquan Li†, Zhulin An†, Chenguang Fu†, et al. AI for science: Progress, challenges, and perspectives[J].
The Innovation, 2026: 101530. [HTML] [PDF] - [2026b] Chaoyang Xie, Junhu Xu, Guangyi Huang, Shihang Wang, Mutian He, Xinyu Dong, Huiyang Hong, Xiaojun Yao, Qi Wang*, Yuquan Li*. Spectral decomposition of chemical semantics for activity cliffs-aware molecular property prediction[J].
Advanced Science, 2026: e17579. [HTML] [PDF] - [2026a] Huiyang Hong, Xinkai Wu, Hongyu Sun, Chaoyang Xie, Qi Wang*, Yuquan Li*. Learning hierarchical interaction for accurate molecular property prediction[J].
Communications Chemistry,2026. [HTML] [PDF] - [2026c] Chaoyang Xie, Xiaorui Wang, Yawen Dong, Xiaojun Yao*, Gefei Hao*, Yuquan Li*. Reshaping the drug discovery ecosystem with open science and collaborative innovation[J].
The Innovation Drug Discovery, 2026, 1(1): 100016. [HTML] [PDF]
2025
- [2025c] Yanan Tian, Ruiqiang Lu, Xiaoqing Gong, Yuquan Li, Wei Zhao, Xiaorui, Wang, Xinming Jia, Qin Li, Yuwei Yang, Henry H. Y. Tong, Joel P. Arrais*, Huanxiang Liu*, Xiaojun Yao*. Enhancing Kinase-Inhibitor Activity and Selectivity Prediction Through Multimodal and Multiscale Contrastive Learning with Attention Consistency[J].
Nature Communications,2025,16:10860. [HTML] [PDF] - [2025b] Xiaorui Wang†, Xiaodan Yin†, Xujun Zhang†, Huifeng Zhao, Shukai Gu, Zhenxing Wu, Odin Zhang, Wenjia Qian, Yuansheng Huang, Yuquan Li, Dejun Jiang, Mingyang Wang, Huanxiang Liu, Xiaojun Yao*, Chang-Yu Hsieh*, Tingjun Hou*. A virtual platform for automated hybrid organic-enzymatic synthesis planning[J].
Nature Communications,2025,16:10929. [HTML] [PDF] - [2025a] Zhenglu Chen, Chunbin Gu*, Shuoyan Tan, Xiaorui Wang, Yuquan Li, Mutian He, Ruiqiang Lu, Shijia Sun, Chang-Yu Hsieh*, Xiaojun Yao*, Huanxiang Liu*, Pheng-Ann Heng. Interpretable PROTAC Degradation Prediction With Structure-Informed Deep Ternary Attention Framework[J].
Advanced Science, 2025. [HTML] [PDF]
2024
- [2024a] Xiaorui Wang, Xiaodan Yin, Dejun Jiang, Huifeng Zhao, Zhenxing Wu, Odin Zhang, Jike Wang, Yuquan Li, Yafeng Deng, Huanxiang Liu, Pei Luo, Yuqiang Han, Tingjun Hou*, Xiaojun Yao*, Chang-Yu Hsieh*. Multi-modal deep learning enables efficient and accurate annotation of enzymatic active sites[J].
Nature Communications, 2024, 15(1): 7348. [HTML] [PDF]
2023
- [2023a] Xiaorui Wang†, Chang-Yu Hsieh†, Xiaodan Yin, Jike Wang, Yuquan Li, Yafeng Deng, Dejun Jiang, Zhenxing Wu, Hongyan Du, Hongming Chen, Yun Li, Huanxiang Liu, Yuwei Wang, Pei Luo, Tingjun Hou*, Xiaojun Yao*. Generic Interpretable Reaction Condition Predictions with Open Reaction Condition Datasets and Unsupervised Learning of Reaction Center[J].
Research, 2023, 6: 0231. [HTML] [PDF]
2022
- [2022a] Yuquan Li†, Chang-Yu Hsieh†, Ruiqiang Lu, Xiaoqing Gong, Xiaorui Wang, Pengyong Li, Shuo Liu, Yanan Tian, Dejun Jiang, Jiaxian Yan, Qifeng Bai, Huanxiang Liu, Shengyu Zhang , Xiaojun Yao*. An adaptive graph learning method for automated molecular interactions and properties predictions[J].
Nature Machine Intelligence, 2022, 4(7):645-651. [HTML] [PDF]
2021
- [2021c] Pengyong Li†, Yuquan Li†, Chang-Yu Hsieh, Shengyu Zhang, Xianggen Liu, Huanxiang Liu, Sen Song*, Xiaojun Yao*. TrimNet: learning molecular representation from triplet messages for biomedicine[J].
Briefings in Bioinformatics, 2021, 22(4): bbaa266.[HTML] [PDF] - [2021b] Xiaorui Wang†, Yuquan Li†, Jiezhong Qiu, Guangyong Chen, Huanxiang Liu, Benben Liao*, Chang-Yu Hsieh*, Xiaojun Yao*. RetroPrime: A Diverse, plausible and Transformer-based method for Single-Step retrosynthesis predictions[J].
Chemical Engineering Journal, 2021, 420: 129845. [HTML] [PDF] - [2021a] Yuquan Li, Pengyong Li, Xing Yang, Chang-Yu Hsieh, Shengyu Zhang, Xiaorui Wang, Ruiqiang Lu, Huanxiang Liu, Xiaojun Yao*. Introducing block design in graph neural networks for molecular properties prediction[J].
Chemical Engineering Journal, 2021, 414: 128817. [HTML] [PDF]
*Corresponding Author †Co-first Author
🌟 Honors & Awards
| 2026.10 | The Innovation Drug Discovery, Excellent Youth Editor Award |
| 2025.9 | Exploration Journal 2025 Outstanding Youth Editorial Board Member Award |
| 2024.10 | Guizhou University First-class Discipline Construction Special Talent Introduction |
📜 Patents & Software Copyrights
[1] An Artificial-Intelligence-Based Chemical Reaction Design Method, System, and Computer Device, Chinese Invention Patent ZL 2026 1 0390758.3 (Publication No. CN 122290745 B), granted Sept 15, 2026, Assignee: Guizhou University, First Inventor
🏛️ Academic Activities
| 2026.9 | Invited expert participant in a digital-finance discussion meeting of the Financial Affairs Office of the CPC Guizhou Provincial Committee |
| 2026.8 - Present | Plant Protection, Inaugural Youth Editorial Board |
| 2026.8 | AI for Science Congress 2026 (Beijing), Poster selected for on-site presentation |
| 2026.8 | Invited expert consultant for AI-related meetings of the Guizhou Provincial Department of Science and Technology (×3) |
| 2026.7 | Invited expert participant in big-data discussion meetings of the Guizhou Provincial Big Data Bureau |
| 2026.5 | Appointed Expert of the National Graduate Education Evaluation and Monitoring Expert Pool, reviewing Master's and Doctoral dissertations |
| 2026.5 | The Innovation Drug Discovery Youth Editorial Board |
| 2026.3 | The Innovation Youth Editorial Board |
| 2026.1 | Exploration Inaugural International Symposium on Plant Science, Chair |
| 2026.1 | The 6th International Conference on Green Plant Protection Innovation, Talk: AI-Driven Essential-Gene Mining and RNAi Pesticide Design |
| 2025.11 | Yangzhou University, "Green Agriculture" Academic Lecture Series, Talk: AI-Assisted Pesticide Design |
| 2025.10 | The 14th National Conference on Bioinformatics and Systems Biology, Talk: Multi-Objective Gradient-Guided Molecular Generation |
| 2025.10 | The 3rd National Postdoctoral Innovation and Entrepreneurship Competition, Open-Challenge Track, "AI-Enabled Drug Innovation for Rice and Wheat", Silver Award |
| 2025.8 | Youth Talent Forum of the China Society of Plant Protection, Conference Secretary |
| 2025.6 | The 16th Lanqiao Cup National Software and IT Professional Competition, First Supervising Teacher, two National Third Prizes and one Honorable Mention |
| 2023.3 | Lanzhou University, 15th Graduate Academic Annual Meeting, Talk: Chemistry × AI — Present and Future |
| Membership | Member of the China Society of Plant Protection, Chinese Association for Artificial Intelligence, China Computer Federation, Chinese Chemical Society, and others |
| Review | Reviewer for iMeta, Nature Communications, Advanced Science, Briefings in Bioinformatics, JCIM, and others |
| Editorial | As Academic Editor (Executive), handled editorial work for The Innovation Drug Discovery (Youth Editorial Board interview-panel chair ×3; full manuscript handling ×5); as a Youth Editorial Board member, contributed to iMeta (organizing a Bioinformatics Special Issue) |
| Youth Editorial Boards | Medicine Bulletin, AI for Science, Acta Pharmaceutica Sinica |
| Other | Exploration, Director of the Southwest China Division of the Youth Editorial Board |
| Public Service | "National Multimodal Plant-Protection Dataset of Crop Pests, Diseases, Weeds, and Pesticides" featured in the "Science and Education for Agriculture" section of the China Agriculture and Rural Yearbook 2025 (supervised by the Ministry of Agriculture and Rural Affairs) |
🙌 Others
ARAM, War3 RPG/RTS, DNF
Proud owner of five “Fire-Stick” Dragon-Slaying Sabers in Legend of Mir
I know all too well that no two people walk the same path—so I lie in a bed that is mine alone.
Associate Editor (AE) of the “world-class bottom-tier” journal Silence
Associate Editor (AE) of the “world-class bottom-tier” journal Call
