The workshop will take place in the Department of Chemistry at Princeton University. The event will be fully in person, and is targeted at PhD students and young postdocs. We will have lectures in the mornings and hands-on sessions in the afternoons. The lectures will be given by well-known researchers in the field of molecular simulation, such as, Mark Tuckerman (NYU), David Ceperley (University of Illinois), Renata Wentzcovitch (Columbia), David Vanderbilt (Rutgers University), Robert DiStastio (Cornell), Omar Valsson (University of North Texas), Linfeng Zhang (AI for Science Institute, Beijing), Roberto Car (Princeton), and others.