Physical Review Research (Oct 2022)

Temperature steerable flows and Boltzmann generators

  • Manuel Dibak,
  • Leon Klein,
  • Andreas Krämer,
  • Frank Noé

DOI
https://doi.org/10.1103/physrevresearch.4.l042005
Journal volume & issue
Vol. 4, no. 4
p. L042005

Abstract

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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.