Hao Xu
Investigator, Brigham and Women's Hospital • Instructor in Medicine, Harvard Medical School
Dr. Hao Xu is currently an Investigator at Brigham and Women’s Hospital and Instructor in Medicine at Harvard Medical School. His research pioneers Micro-to-Macro Mechanistic AI, a research paradigm that seeks to understand and control complex systems by linking microscopic mechanisms to macroscopic behaviors across both artificial intelligence and scientific discovery. In fundamental AI, he develops parameter-efficient fine-tuning (PEFT) and multimodal foundation models that connect micro-scale parameter dynamics with emergent model behaviors. In AI for Science, he combines physicochemical mechanisms with 3D geometric deep learning to reveal molecular-level principles governing biological function, enabling more interpretable molecular discovery and precision medicine.
Research interests include:
- AI for Science
- AI for Healthcare
- Quantum Computing for Scientific Discovery
- Large Language Model Reasoning
- Vision Understanding and Generation
Path
- 2011–2017 Chemistry B.S., China Agricultural University · M.S. Computational Chemistry, SMU
- 2017–2022 Chemistry + Computing Ph.D. Chemistry, Boston College · M.S. Computer Science, Georgia Tech
- 2023–2024 AI for Science Postdoc, Computer Science, Brandeis University · GlycoMIP
- 2024–now AI for Medicine Brigham and Women's Hospital & Harvard Medical School
Work Experience
- Apr 2026–Present: Investigator & Instructor, Department of Medicine, Brigham and Women's Hospital, Harvard Medical School
- Jun 2024–Apr 2026: Research Fellow, Department of Medicine, Brigham and Women's Hospital, Harvard Medical School
- Jun 2024–Apr 2026: Affiliated Research Fellow, Department of Physics, Network Science Institute, Northeastern University
- Apr 2023–May 2024: Postdoctoral Associate, Department of Computer Science, Brandeis University
- Apr 2023–May 2024: Affiliated Postdoctoral Associate, GlycoMIP (NSF-funded Materials Innovation Platform, Virginia Tech & University of Georgia)
Education
- Aug 2017–Dec 2022: Ph.D. in Chemistry, Boston College
- Aug 2020–Aug 2022: M.S. in Computer Science, Georgia Institute of Technology
- Aug 2015–May 2017: M.S. in Computational Chemistry, Southern Methodist University
- Sep 2011–Jul 2015: B.S. in Chemistry & B.Econ. in Finance, China Agricultural University
Academic Service
Reviewer for Journals (JCR Q1): Nature Communications, Communications Chemistry, Journal of Cheminformatics, Journal of Chemical Information and Modeling, Quantum Science and Technology, Journal of Medical Internet Research, ACM Transactions on Intelligent Systems and Technology, IEEE Transactions on Medical Imaging, IEEE Transactions on Pattern Analysis and Machine Intelligence, Knowledge-Based Systems, Scientific Reports, Patterns, Sustainable Food Technology
Reviewer for Conferences: ACM MM, COLM, NeurIPS, CVPR, COLING, ECCV