Recent News
- [Jun 2026] Our paper Molexar: A Unified Multimodal Molecular Foundation Model for Drug Design is now on arXiv!
- [Apr 2026] I was awarded a 2026 Caltech Summer Undergraduate Research Fellowships (SURF) award, hosted by Prof. Anima Anandkumar! See you in Pasadena!
Research Interests
- Computer-aided molecular glue (MG) discovery
- CLLM-based & structure-based generative drug design
- Structural geometry deep learning & modeling
- Reasoning & foundation biological large language models (LLMs)
Selected Papers
Molexar: A Unified Multimodal Molecular Foundation Model for Drug Design
arXiv, 2026
@misc{lin2026molexar,
title={Molexar: A Unified Multimodal Molecular Foundation Model for Drug Design},
author={Lin, Haoyu and Liao, Yiyan and Pan, Jinmei and Ling, Xinliao and Lai, Luhua and Pei, Jianfeng},
year={2026},
eprint={2606.25865},
archivePrefix={arXiv},
primaryClass={q-bio.BM},
url={https://arxiv.org/abs/2606.25865}
}
MGTbind: a comprehensive database of molecular glue ternary interactome
Nucleic Acids Research, 2026
@article{zhu2026mgtbind,
title={MGTbind: a comprehensive database of molecular glue ternary interactome},
author={Zhu, Jintao and Liao, Yiyan and Lin, Haoyu and Xie, Juan and Deng, Zhichao and Han, Jinyu and Zhang, Zhen and Xiao, Jinchuan and Wang, Zhiyao and Zhang, Shuaipeng and Lai, Luhua and Pei, Jianfeng},
journal={Nucleic Acids Research},
volume={54},
number={D1},
pages={D1500--D1509},
year={2026},
publisher={Oxford University Press},
doi={10.1093/nar/gkaf1075}
}
Benchmarking Cofolding Methods for Molecular Glue Ternary Structure Prediction
Journal of Chemical Information and Modeling, 2025
@article{liao2025benchmarking,
title={Benchmarking Cofolding Methods for Molecular Glue Ternary Structure Prediction},
author={Liao, Yiyan and Zhu, Jintao and Xie, Juan and Lai, Luhua and Pei, Jianfeng},
journal={Journal of Chemical Information and Modeling},
volume={65},
number={20},
pages={11136--11148},
year={2025},
publisher={American Chemical Society},
doi={10.1021/acs.jcim.5c01860}
}Honors & Awards
Research Grants & Fellowships
- Caltech Summer Undergraduate Research Fellowship (SURF)
Electronic Effect-Informed Generative De Novo Drug Design, Apr 2026 - Beijing Natural Science Foundation Undergraduate Research Program
Development and Validation of Deep Learning-Based Virtual Screening Methods for Molecular Glues, Jul 2025
Competitions
- Bohrium+SciMaster×OpenClaw 48-Hour AI for Science Hackathon
Second Prize — GlueBind: A Deep Learning Framework for Large-Scale Molecular Glue Virtual Screening, Mar 2026 - 33rd Peking University “Challenge Cup” Interdisciplinary Student Extracurricular Academic Science and Technology Works Competition
Excellence Award (Team Leader), May 2025 - International Genetically Engineered Machine (iGEM) 2024
Gold Medal — Team Peking (Wet Lab Leader), Oct 2024 - 34th International Biology Olympiad (IBO)
Gold Medal (3rd globally), Jul 2023 - 31st China National Biology Olympiad (CNBO)
National Team Member, Aug 2022
Scholarships & Honors
- Outstanding Teaching Assistant Award, School of Life Sciences, Peking University, Jun 2026
- 87 Excellent Research Project Scholarship, School of Life Sciences, Peking University
First Prize — Computational Landscape and Structure Prediction of Molecular Glue Ternary Complexes, May 2026 - Peking University Merit Student (2024–2025), Sep 2025
- Qin Wanshun Jin Yunhui Scholarship (2024–2025), Sep 2025
- MingDe Scholarship — First Prize Scholarship for Freshmen, Dec 2023
Education
- Peking University, School of Life Sciences
B.E. in Bioinformatics (2023 – 2027 expected)
Internships
- Moonshot AI
Reinforcement Learning Intern, Feb 2025 – Jun 2025
moonshot - Tencent
Biological Large Language Models (LLMs) Intern, Jun 2025 - Dec 2025
tencent
Miscellaneous
- MBTI: ISTP (Introverted, Sensing, Thinking, Perceiving)
- Hobbies: Hip-hop, rock music, movies
- Biology Olympiad Open Access: Zip