Hao Xu

Investigator, Brigham and Women's Hospital • Instructor in Medicine, Harvard Medical School

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Courage is the grace under pressure.

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 AI4Science, 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

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): Scientific Reports, JCIM, ACM TIST, JMIR, Sustainable Food Technology, IEEE TMI, IEEE TPAMI, J. Cheminform., KBS, Nature Comms, Patterns, Quantum Science and Technology

Reviewer for Conferences: ACM MM, COLM, NeurIPS, CVPR, COLING, ECCV