Zhenghao Wu is currently a faculty member in Chemistry Department at Xian Jiaotong Liverpool University, Suzhou.Zhenghao was a postdoctoral scholar working with Prof. Sinan Keten at Northwestern University, United States. Zhenghao received his Ph.D. in Theoretical Physical Chemistry at TU-Darmstadt, Germany, in late 2021, where he worked with Prof. Florian Müller-Plathe. Zhenghao obtained his M.S. from School of Polymer Science and Polymer Engineering at the University of Akron, United States, where he was advised by Prof. David Simmons. Zhenghao obtained his B.S. at Soochow University, China.Zhenghaos 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.- Coarse-graining theory and methods for molecular simulations of soft matter- Differentiable molecular dynamics and neural network potentials- Machine learning for forward and inverse design of polymeric materialsFor latest publication: https://scholar.google.com/citations?hl=enuser=wo1zj5kAAAAJview_op=list_workssortby=pubdate

1. Advanced Hierarchical Simulations: We are pioneering the development of advanced hierarchical simulation techniques. Using a combination of statistical mechanics and machine learning, we are creating predictive models that enable first-principle forecasts of material properties. Our simulations span from atomistic to coarse-grained levels, providing insights across multiple scales.
2. Computational Design of Polymeric Materials: We integrate machine learning and multiscale simulations into computational-driven polymeric materials design. This approach enables the autonomous discovery and design of functional materials with specific, targeted properties. By developing reliable machine-learning algorithms in generation and optimization, we aim to accelerate the design of new materials, particularly polymeric materials with optimal properties.
3. Molecular Topology in Macromolecules: We seek to establish a fundamental understanding of the molecular topologies that naturally occur in macromolecular systems. These topological structures play a crucial role in determining the dynamics, rheology, mechanics, and transport properties of materials. By uncovering these principles, we aim to enable the rational control of these properties in both synthetic and biological systems.

Assistant Professor, XJTLU, 2023-present

Postdoctoral Fellow, Civil and Environmental Engineering, Northwestern University, United States, 2021-2023

CHE111

CHE106

CHE317&CHE421