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arXiv · 2311.07963

Bounding free energy difference with flow matching

Lu Zhao·Lei Wang
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Abstract

This paper introduces a method for computing the Helmholtz free energy using the flow matching technique. Unlike previous work that utilized flow-based models for variational free energy calculations, this method provides bounds for free energy estimation based on targeted free energy perturbation, by performing calculations on samples from both ends of the mapping. We demonstrate applications of the present method by estimating the free energy of the classical Coulomb gas in a harmonic trap.

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Lu Zhao, Lei Wang. 2023-11-14. Bounding free energy difference with flow matching. https://doi.org/10.1088/0256-307x%2F40%2F12%2F120201

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