Xianyuan Zhao

Architectural design and implementation of Quantum Mechanics/Classical Mechanics (QMMM) hybrid application Training and operation of ML force fields for QMMM, accelerating quantum-level accuracy calculation by 30 folds Constructed computational models for enzymes with Protein Data Bank structures and Molecular Dynamics

Postdoctoral Research Associate at University of Wisconsin-Madison (UW-Madison) (2023-03 – Present)

• Architectural design and implementation of Quantum Mechanics/Classical Mechanics (QMMM) hybrid application
• Training and operation of ML force fields for QMMM, accelerating quantum-level accuracy calculation by 30 folds
• Constructed computational models for enzymes with Protein Data Bank structures and Molecular Dynamics
• Operation of HuTK and KRas QM/MM calculation on GPU accelerated HPC clusters
• Elucidating the hydrogen-bond structure and catalytic mechanism of HuTK using quantum-level computational model
• Developing free-energy-based applications for simulations of biochemical molecules with QM/MM level accuracy

Process Engineer at Applied Materials (2022-01 – 2023-02)

• Collaborated with simulation team and elucidated the composition and performance of hydrogen/oxygen mixture plasma
• Simulated gas conductance in microscopic structures and optimized chemical delivery in semiconductor processing
• Optimized semiconductor processes and equipment configuration using data-driven methods

Graduate Research Assistant at UW-Madison and Flinders University (2016-09 – 2021-12)

• Deconvoluted and de-noised ion scattering data to extract high resolution surface structures using genetic algorithms
• Processed molecular beam scattering signal using forward convolution simulation
• Solved coupled partial differential equations for gas-liquid interface diffusion reaction process with numerical method
• Designed, assembled, and modified ion scattering and molecular beam scattering equipment
• Experimented with and maintained ion and molecular scattering equipment for molecular understanding of liquid surface

Ph.D. in Chemical Physics – University of Wisconsin-Madison (2016-07 – 2021-12)

B.S. in Chemistry – Peking University (2012-09 – 2016-06)

Certificate in Artificial Intelligence and Machine Learning – Stanford (2025-09 – 2026-09)