Yaokun Lei

My name is YaoKun Lei, and I joined iTHEMS in August 2023. I am originally from a city in the south of China. After finishing my undergraduate studies, I pursued a Ph.D. at Peking University, where I focused on studying the significant role of dynamic solvent effects in chemical reactions in condensed phases using enhanced sampling methods.
Upon completing my Ph.D., I became a visiting scholar at the ShenZhen Bay Laboratory. During this period, I developed efficient strategies for rare event sampling and reaction coordinate analysis without prior knowledge of the reaction mechanism, using Reinforcement Learning and likelihood maximization techniques.
In July 2021, I joined Theoretic Molecular Science Laboratory at RIKEN. Over the past two years, my research has been centered around developing accurate, efficient, and transferable machine learning force fields for systems embedded in external potentials, with the aim of accelerating QM/MM simulations using multi-scale equivariant graph convolution networks.
Looking ahead, I am enthusiastic about leveraging quantum computing to accelerate large-scale molecular dynamics simulations. Specifically, I plan to utilize high-precision quantum computational results to expedite the parameterization of machine learning force fields. Additionally, I aim to enhance sampling in high-dimensional spaces through quantum computing. During my time at iTHEMS, I hope to have the opportunity to collaborate with researchers from different disciplines and embark on exciting new explorations.