Thermodynamic Interpolation: A Generative Approach to Molecular Thermodynamics and Kinetics.

ABSTRACT: Using normalizing flows and reweighting, Boltzmann generators enable equilibrium sampling from a Boltzmann distribution, defined by an energy function and thermodynamic state. In this work, we introduce thermodynamic interpolation (TI), which allows for generating sampling statistics in a temperature-controllable way. We introduce TI flavors that work directly in the ambient configurational space, mapping between different thermodynamic states or through a latent, normally distributed reference state. Our ambient-space approach allows for the specification of arbitrary target temperatures, ensuring generalizability within the temperature range of the training set and demonstrating the potential for extrapolation beyond it. We validate the effectiveness of TI on model systems that exhibit m

SUBMITTER: Moqvist S 

PROVIDER: S-EPMC11912209 | biostudies-literature | 2025 Mar

REPOSITORIES: biostudies-literature