AI4Research open seminar

We'll present several theories, methods, and engineering efforts that integrate physical models with artificial intelligence (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.