Boltzmann Generators and the New Frontier of Computational Sampling in Many-Body Systems

Abstract: The paper by No\'e et al. [F. No\'e, S. Olsson, J. K\"ohler and H. Wu, Science, 365:6457 (2019)] introduced the concept of Boltzmann Generators (BGs), a deep generative model that can produce unbiased independent samples of many-body systems. They can generate equilibrium configurations from different metastable states, compute relative stabilities between different structures of proteins or other organic molecules, and discover new states. In this commentary, we motivate the necessity for a new generation of sampling methods beyond molecular dynamics, explain the methodology, and give our perspective on the future role of BGs.