Chengwei Dong

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I am a PhD student at Theoretical Chemistry Institute at University of Wisconsin-Madison, where I study on molecular dynamics and machine learning. My PhD advisor is Prof. Xuhui Huang. Prior to that, I completed my BS in Chemistry at Peking University, where I worked on molecular docking in Prof. Yi Qin Gao’s group.

My research focuses on developing physics-informed machine learning methods to understand complex molecular systems, particularly those in living systems. I am also interested in understanding the multiscale emergent phenomena in nature.

  • Molecular Simulation: biomolecular dynamics, the sampling problem.
  • Machine Learning: deep learning on graphs, generative models.

selected publications

  1. DSDPFlex-TOC.png
    DSDPFlex: Flexible-Receptor Docking with GPU Acceleration
    Chengwei Dong, Yu-Peng Huang, Xiaohan Lin, Hong Zhang*, and Yi Qin Gao*
    Journal of Chemical Information and Modeling, 2024