用流动匹配限定自由能差

IF 3.5 2区物理与天体物理 Q1 PHYSICS, MULTIDISCIPLINARY

Chinese Physics Letters Pub Date : 2023-12-01 DOI:10.1088/0256-307x/40/12/120201

Lu Zhao, Lei Wang

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引用次数: 0

摘要

我们介绍了一种利用流动匹配技术计算亥姆霍兹自由能的方法。与以往利用基于流动的模型进行自由能变异计算的工作不同，本方法通过对映射两端的样本进行计算，在目标自由能扰动的基础上为自由能估算提供边界。我们通过估算谐波陷阱中经典库仑气体的自由能，展示了本方法的应用。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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Bounding Free Energy Difference with Flow Matching

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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来源期刊

Chinese Physics Letters 物理-物理：综合

CiteScore

5.90

自引率

8.60%

发文量

13238

审稿时长

4 months

期刊介绍： Chinese Physics Letters provides rapid publication of short reports and important research in all fields of physics and is published by the Chinese Physical Society and hosted online by IOP Publishing.