We are honored to have Dr. Kuang Yu from Tsinghua-Berkeley Shenzhen Institute and Tsinghua Shenzhen International Graduate School to give a lecture in Shenzhen Bay Laboratory.

Topic: Developing New Generation of Molecular Force Field by Combining Physically and Data Driven Methods

Abstract: Accurate force field is of paramount importance in studying molecular systems including molecular crystals, polymers, and biomolecules etc. High level correlated wavefunction (CW) methods (such as MP2 or CCSD(T)) are often needed to describe the intermolecular interactions accurately. However, such high-quality reference data is generally not available for large systems due to the poor scaling of CW methods. Therefore, developing molecular force field from purely ab initio calculations with accuracies beyond DFT is certainly not a trivial task. In this talk, I will present a series of novel methodologies that can extrapolate small high-level calculations to build reliable force fields for large systems. Physics-driven models are built based on symmetry-adapted perturbation theory (SAPT), giving extremely robust asymptotic parameters with minimal computational cost. We also combine it with the state-of-the-art machine learning (ML) techniques under a range-separation framework, enhancing the accuracy of the resulting model greatly while keeping its transferability. I will show the excellent performance of such method in a variety of systems including metal-organic frameworks, small molecular fluids, and organic polymers etc. Through these studies, I will show how the robustness of physics-based models and the flexibility of the ML methods can be combined, leading to the next-generation molecular force fields.

 Dr. Kuang Yu was graduated from the Chemistry Department of Peking University in 2008, supervised by Professor Yun-Dong Wu. Then He obtained his Ph.D. degree in the University of Wisconsin, Madison in 2013, supervised by Professor J. R. Schmidt. From 2013, he worked as a postdoc associate in Professor Emily Carter’s group in Princeton University, until 2016 when he joined D. E. Shaw Research as a research scientist. Since November 2018, he has been an Assistant Professor in Tsinghua-Berkeley Shenzhen Institute and Tsinghua Shenzhen International Graduate School. Dr. Yu’s research focuses on the following areas: 1. Development of transferable ab initio molecular force field beyond DFT accuracy; 2. Development of multiscale electronic structure theory; 3. Studying thermal transport properties of disordered solid systems.