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Accelerated Algorithms for Stochastic Simulation of Chemically Reacting Systems.

机译:化学反应系统随机模拟的加速算法。

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摘要

Stochastic models are widely used in the simulation of biochemical systems at a cellular level. For well mixed models, the system state can be represented by the population of each species. The probabilities for the system to be in each state are governed by the Chemical Master Equation (CME), which is generally a huge ordinary differential equation (ODE) system. The cost of solving the CME directly is generally prohibitive, due to its huge size.;The Stochastic Simulation Algorithm (SSA) provides a kinetic Monte Carlo approach to obtain the solution to the CME. It does this by simulating every reaction event in the system. A great many stochastic realizations must be performed, to obtain accurate probabilities for the states. The SSA can generate a highly accurate result, however the computation of many SSA realizations may be expensive if there are many reaction events. Tau-leaping is an approximate algorithm that can speed up the simulation for many systems. It advances the system with a selected stepsize. In each step, it directly samples the number of reaction events in each reaction channel, which yields a faster simulation than SSA. The error in tau-leaping is controlled by selecting the stepsize properly.;We have developed a new, accelerated tau-leaping algorithm for discrete stochastic simulation that make use of the fact that exact (time-dependent) solutions are known for some of the most common reaction motifs (subgraphs of the network of chemical species and reactants). This idea can be extended to spatial stochastic simulation, by treating the diffusion network as a special motif for which there is an exact time dependent solution. We describe the well-mixed and spatial stochastic time dependent solution algorithms, along with numerical experiments illustrating their effectiveness.
机译:随机模型广泛用于细胞水平的生化系统模拟。对于充分混合的模型,系统状态可以由每个物种的种群来表示。系统处于每种状态的概率由化学主方程(CME)控制,该化学主方程通常是一个巨大的常微分方程(ODE)系统。由于其庞大的规模,直接解决CME的成本通常令人望而却步。随机模拟算法(SSA)提供了一种动力学蒙特卡洛方法来获得CME的解决方案。它通过模拟系统中的每个反应事件来实现。为了获得状态的准确概率,必须执行许多随机的实现。 SSA可以生成高度准确的结果,但是,如果存在许多反应事件,则许多SSA实现的计算可能会很昂贵。 Tau-leaping是一种近似算法,可以加快许多系统的仿真速度。它以选定的步长前进系统。在每个步骤中,它直接对每个反应通道中反应事件的数量进行采样,从而比SSA产生更快的模拟。通过适当地选择步长来控制tau-leaping的错误。;我们开发了一种新的,加速的tau-leaping算法,用于离散随机仿真,它利用了以下事实:精确的(与时间相关的)解是已知的。最常见的反应基序(化学物种和反应物网络的子图)。通过将扩散网络视为特殊的主题,可以将其扩展到空间随机仿真,为此需要精确的时间相关解决方案。我们描述了混合良好且空间随机时间相关的求解算法,并通过数值实验说明了其有效性。

著录项

  • 作者

    Fu, Jin.;

  • 作者单位

    University of California, Santa Barbara.;

  • 授予单位 University of California, Santa Barbara.;
  • 学科 Computer science.
  • 学位 Ph.D.
  • 年度 2014
  • 页码 170 p.
  • 总页数 170
  • 原文格式 PDF
  • 正文语种 eng
  • 中图分类
  • 关键词

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