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Bounding Free Energy Difference with Flow Matching |
| Lu Zhao1,2 and Lei Wang1,3* |
1Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China
2University of Chinese Academy of Sciences, Beijing 100049, China
3Songshan Lake Materials Laboratory, Dongguan 523808, China
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| Cite this article: |
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Lu Zhao and Lei Wang 2023 Chin. Phys. Lett. 40 120201 |
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Abstract We introduce 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 a classical Coulomb gas in a harmonic trap.
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Received: 28 September 2023
Editors' Suggestion
Published: 21 December 2023
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| PACS: |
02.70.-c
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(Computational techniques; simulations)
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02.70.Tt
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(Justifications or modifications of Monte Carlo methods)
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02.70.Uu
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(Applications of Monte Carlo methods)
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02.50.Ng
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(Distribution theory and Monte Carlo studies)
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