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采用“所有可能步骤”方法加速使用吉莱斯皮算法。

"All possible steps" approach to the accelerated use of Gillespie's algorithm.

作者信息

Lipshtat Azi

机构信息

Department of Pharmacology and Systems Therapeutics, Mount Sinai School of Medicine, New York, New York 10029, USA.

出版信息

J Chem Phys. 2007 May 14;126(18):184103. doi: 10.1063/1.2730507.

Abstract

Many physical and biological processes are stochastic in nature. Computational models and simulations of such processes are a mathematical and computational challenge. The basic stochastic simulation algorithm was published by Gillespie about three decades ago [J. Phys. Chem. 81, 2340 (1977)]. Since then, intensive work has been done to make the algorithm more efficient in terms of running time. All accelerated versions of the algorithm are aimed at minimizing the running time required to produce a stochastic trajectory in state space. In these simulations, a necessary condition for reliable statistics is averaging over a large number of simulations. In this study the author presents a new accelerating approach which does not alter the stochastic algorithm, but reduces the number of required runs. By analysis of collected data the author demonstrates high precision levels with fewer simulations. Moreover, the suggested approach provides a good estimation of statistical error, which may serve as a tool for determining the number of required runs.

摘要

许多物理和生物过程本质上都是随机的。对此类过程的计算模型和模拟是一项数学和计算挑战。基本的随机模拟算法是大约三十年前由吉莱斯皮发表的[《物理化学杂志》81, 2340 (1977)]。从那时起,人们进行了大量工作以使该算法在运行时间方面更高效。该算法的所有加速版本都旨在最小化在状态空间中生成随机轨迹所需的运行时间。在这些模拟中,可靠统计的一个必要条件是对大量模拟进行平均。在本研究中,作者提出了一种新的加速方法,该方法不会改变随机算法,但会减少所需的运行次数。通过对收集到的数据进行分析,作者证明了用较少的模拟就能达到高精度水平。此外,所建议的方法提供了对统计误差的良好估计,这可作为确定所需运行次数的一种工具。

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