Papers › Temperature Steerable Flows and Boltzmann Generators

Temperature Steerable Flows and Boltzmann Generators

3 Aug 2021arXiv:2108.01590links table onlyarchive 2025-07-28

Manuel Dibak, Leon Klein, Andreas Krämer, Frank Noé

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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 (TSF) 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.

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