I am currently a faculty member in Chemistry Department at Xi'an Jiaotong Liverpool University, Suzhou.

My research interests are developing data-driven and theory-based multi-scale molecular simulation methods, especially for macromolecules (e.g., proteins and polymers), to solve real-world problems in health such as drug discovery and materials such as sustainable plastics.

I was a postdoctoral scholar working with Prof. Sinan Keten at Northwestern University, United States. I received my Ph.D. in Theoretical Physical Chemistry at TU-Darmstadt, Germany, in late 2021, where I worked with Prof. Florian Müller-Plathe. My graduate study was supported by Deutsche Forschungsgemeinschaft via the SFB-TRR 146 "Multiscale Simulation Methods for Soft Matter Systems". I obtained my M.S. from School of Polymer Science and Polymer Engineering at the University of Akron, United States, where I was advised by Prof. David Simmons. I did my B.S. at Soochow University, China.

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Academic Family Tree

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Selected publication

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    Implicit Chain Particle Model for Polymer Grafted Nanoparticles Zhenghao Wu, Subhadeep Pal, Sinan Keten Macromolecules 2023-03 link / code

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    Forces are not enough: Benchmark and critical evaluation for machine learning force fields with molecular simulations Xiang Fu*, Zhenghao Wu, Wujie Wang, Tian Xie, Sinan Keten, Rafael Gomez-Bombarelli, Tommi Jaakkola Submitted 2022-10 link / code

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    Learning pair potentials using differentiable simulations Wujie Wang†, Zhenghao Wu†, Johannes Dietschreit, Rafael Gomez-Bombarelli* Journal of Chemical Physics (Editor's Pick) 2022-09 link / code

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    Slip-Spring Hybrid Particle-Field Molecular Dynamics for Coarse-Graining Branched Polymer Melts: Polystyrene Melts as an Example Zhenghao Wu, Florian Müller-Plathe* Journal of Chemical Theory and Computation 2022-05 link

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    Sequence-engineering polyethylene–polypropylene copolymers with high thermal conductivity using a molecular-dynamics-based genetic algorithm Tianhang Zhou†, Zhenghao Wu†*, Hari Krishna Chilukoti, and Florian Müller-Plathe Journal of Chemical Theory and Computation 2021-05 link

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    Combination of Hybrid Particle-Field Molecular Dynamics and Slip-Springs for the Efficient Simulation of Coarse-Grained Polymer Models: Static and Dynamic Properties of Polystyrene Melts Zhenghao Wu, Giuseppe Milano, Florian Müller-Plathe* Journal of Chemical Theory and Computation 2020-12 link

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