AI-assisted Modeling from Scientific Discoveries to Engineering Efforts

Mohan Chen1,2*

1HEDPS, CAPT, College of Engineering, Peking University, Beijing, 100871, China

2AI for Science Institute, Beijing, 100083, China

EXTENDED ABSTRACT: We'll present several theories, methods, and engineering efforts that integrate physical models with AI and high-performance computing (HPC) for molecular simulations. Examples include AI-assisted electronic structure models, AI-assisted molecular dynamics models, as well as AI-assisted enhanced sampling schemes. Particularly, we'll show our recent efforts on developing related open-source software packages and high-performance computing schemes, which have now been widely used worldwide by experts and practitioners in the molecular and materials simulation community. Finally, we'll envision how the field proceeds in the era of cloud-native infrastructures and data-driven science. 

Brief Introduction of Speaker
Mohan Chen

Prof. Mohan Chen received his undergraduate and doctoral degrees from the University of Science and Technology of China. He worked as a postdoctoral fellow at Princeton University and Temple University. He is now an assistant professor at the School of Engineering, Peking University. He has focused on the development and applications of atomic-scale methods. He has published more than 50 papers in PRL, PNAS, Nature Chemistry and other academic journals. He won the Gordon Bell Award in 2020. He took charge of the project of Outstanding Youth Fund and General Fund projects of the Natural Science Foundation of China.