About me

Research

I’ve joint The Hong Kong University of Science and Technology (HKUST), Department of Chemistry as an Assistant Professor. Please also see my group home page and our group GitHub home for the most update research interests. I’m an Alumni of Microsoft Research AI4Sci Lab and Tencent Quantum Lab 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)

My WeChat Sticker Artist Page — “Sherry小宝AI4S”

Besides research, I design and publish WeChat stickers under the artist name Sherry小宝AI4S. You can browse and add my sticker albums by opening the link below in WeChat, or by scanning the QR code with WeChat:

• 🐤 Sherry小宝AI4S — WeChat Sticker Artist Page (opens in WeChat)

Tip: this is a WeChat-only link, so it works best when tapped inside WeChat (or scanned via QR). On a desktop browser it may just redirect to WeChat.