Welcome to my webpage

I am currently a Ph.D. student at the Department of Chemistry, the Chinese University of Hong Kong, under the supervision of Prof. Xinglong Zhang. Recently, my interests focus on exploring the intersection of data-driven approaches and quantum chemistry, particularly in:

• Development of automation tools for computational chemistry
• Machine learning interatomic potentials (MLIPs) for catalytic systems
• Accelerating high-accuracy dynamics for biomolecular systems

I’m keen to bridge rigorous computational chemistry with cutting-edge ML techniques to expand the scope of tractable problems.

My fascination with computational chemistry started back at Tongji University, playing with molecular descriptors. This led me to the prestigious EM-TCCM program for a Master’s Degree, issued by KU Leuven. During this time, I have the opportunity to be supervised by Prof. Jeremy Harvey and Prof. Daniel Escudero. My thesis entitled “QM/MM Calculations on the Photochemistry of LSSmOrange Fluorescent Protein”, where I explored the excited states properties of large biomolecular systems. To know more about my previous research experiences, please see here.