About me

Research

I’m currently a researcher at Microsoft research AI4Sci Lab. I will join The Hong Kong University of Science and Technology (HKUST), Department of Chemistry as an Assitant Professor (est. late 2025). My work is focusing on AI for science, including quantum chemistry, biology, and quantum computing algorithms. I am interested in the interdisciplinary research between chemistry, physics, biology, and computer sciences, and passionate about bridging the mind gaps between different areas.

I earned a PhD degree of theoretical chemistry in California Institute of Technology working with Prof. Thomas F. Miller III in Mar, 2022. I received a Bachelor of Science degree with quadruple majors in Chemistry, Math, Biochemistry, and Molecular Biology and a minor in Computer Science from University of Wisconsin-Madison in 2016. My PhD research focused on AI for chemistry, including molecular modelling by Molecular Orbital-Based Machine Learning (MOB-ML) method for electronic structure, and nucleic acid secondary structure modelling with machine learning and molecular dynamics tools (INSPIRE).

AI4Sci Education

I’m also a part-time educator, scientific mentor, and application advisor for high-school and undergraduate students. For more details, please see the AI4SciEdu organization, Teaching, and Outreaching.

My Family

Please also check out the page of my husband and collaborator (MOB-ML), Jiace Sun.

Our WeChat Official Account (Chinese)