Advancing Molecular Simulation with Deep Learning - IPAM at UCLA

Explore cutting-edge advancements in molecular simulation through deep learning in this 59-minute lecture by Frank Noe of Freie Universität Berlin. Delivered at IPAM's Learning and Emergence in Molecular Systems Workshop, delve into the intersection of AI and scientific research, focusing on multiscale systems and quantum chemistry. Examine machine learning applications in force fields, functionals, and quantum Monte Carlo simulations. Investigate the challenges of electronic cusps, exchange antisymmetry, and the Pauli principle. Discover the potential of normalizing flows and Boltzmann generators in enhancing sampling techniques. Gain insights into industrial applications, including benzene simulations, and understand the transformative role of machine learning in Markov State Models and stochastic normalization.