Time-asymmetric fluctuation theorem and efficient free-energy estimation

IF 2.4 3区 物理与天体物理 Q1 Mathematics Physical review. E Pub Date : 2024-09-12 DOI:10.1103/physreve.110.034121
Adrianne Zhong, Ben Kuznets-Speck, Michael R. DeWeese
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Abstract

The free-energy difference ΔF between two high-dimensional systems is notoriously difficult to compute but very important for many applications such as drug discovery. We demonstrate that an unconventional definition of work introduced by Vaikuntanathan and Jarzynski (2008) satisfies a microscopic fluctuation theorem that relates path ensembles that are driven by protocols unequal under time reversal. It has been shown before that counterdiabatic protocols—those having additional forcing that enforces the system to remain in instantaneous equilibrium, also known as escorted dynamics or engineered swift equilibration—yield zero-variance work measurements for this definition. We show that this time-asymmetric microscopic fluctuation theorem can be exploited for efficient free-energy estimation by developing a simple (i.e., neural-network free) and efficient adaptive time-asymmetric protocol optimization algorithm that yields ΔF estimates that are orders of magnitude lower in mean squared error than the generic linear interpolation protocol with which it is initialized.

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时间不对称波动定理和高效自由能估算
两个高维系统之间的自由能差 ΔF 众所周知难以计算,但对药物发现等许多应用却非常重要。我们证明,Vaikuntanathan 和 Jarzynski(2008 年)引入的非传统功定义满足微观波动定理,该定理将时间逆转下不等的协议驱动的路径集合联系起来。此前已有研究表明,反绝热协议--那些具有额外强制力以迫使系统保持瞬时平衡的协议,也称为护航动力学或工程快速平衡--会产生此定义下的零方差功测量。我们通过开发一种简单(即无神经网络)、高效的自适应时间不对称协议优化算法,证明这种时间不对称微观波动定理可用于高效的自由能估算,该算法产生的 ΔF 估算值的均方误差比其初始化的通用线性插值协议低几个数量级。
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来源期刊
Physical review. E
Physical review. E 物理-物理:流体与等离子体
CiteScore
4.60
自引率
16.70%
发文量
0
审稿时长
3.3 months
期刊介绍: Physical Review E (PRE), broad and interdisciplinary in scope, focuses on collective phenomena of many-body systems, with statistical physics and nonlinear dynamics as the central themes of the journal. Physical Review E publishes recent developments in biological and soft matter physics including granular materials, colloids, complex fluids, liquid crystals, and polymers. The journal covers fluid dynamics and plasma physics and includes sections on computational and interdisciplinary physics, for example, complex networks.
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