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“加权集合”路径抽样方法在统计学上对于广泛的随机过程和分箱过程是精确的。

The "weighted ensemble" path sampling method is statistically exact for a broad class of stochastic processes and binning procedures.

机构信息

Department of Computational Biology, School of Medicine, University of Pittsburgh, Pennsylvania 15260, USA.

出版信息

J Chem Phys. 2010 Feb 7;132(5):054107. doi: 10.1063/1.3306345.

Abstract

The "weighted ensemble" method, introduced by Huber and Kim [Biophys. J. 70, 97 (1996)], is one of a handful of rigorous approaches to path sampling of rare events. Expanding earlier discussions, we show that the technique is statistically exact for a wide class of Markovian and non-Markovian dynamics. The derivation is based on standard path-integral (path probability) ideas, but recasts the weighted-ensemble approach as simple "resampling" in path space. Similar reasoning indicates that arbitrary nonstatic binning procedures, which merely guide the resampling process, are also valid. Numerical examples confirm the claims, including the use of bins which can adaptively find the target state in a simple model.

摘要

“加权集成”方法由 Huber 和 Kim 提出[Biophys. J. 70, 97 (1996)],是稀有事件路径采样的少数几种严格方法之一。在早期讨论的基础上,我们证明了该技术对于广泛的马尔可夫和非马尔可夫动力学是统计上精确的。该推导基于标准的路径积分(路径概率)思想,但将加权集成方法重新表述为路径空间中的简单“重采样”。类似的推理表明,任意非静态的分箱过程,仅指导重采样过程,也是有效的。数值示例证实了这些说法,包括使用可以在简单模型中自适应地找到目标状态的分箱。

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