Temperature steerable flows and Boltzmann generators

oleh: Manuel Dibak, Leon Klein, Andreas Krämer, Frank Noé

Format: Article
Diterbitkan: American Physical Society 2022-10-01

Deskripsi

Boltzmann generators approach the sampling problem in many-body physics by combining a normalizing flow and a statistical reweighting method to generate samples in thermodynamic equilibrium. The equilibrium distribution is usually defined by an energy function and a thermodynamic state. Here, we propose temperature steerable flows (TSFs) which are able to generate a family of probability densities parametrized by a choosable temperature parameter. TSFs can be embedded in generalized ensemble sampling frameworks to sample a physical system across multiple thermodynamic states.