基于约束的模型的实践采样:优化稀释可以提高CHRR的性能
Johann F Jadebeck1,2, Wolfgang Wiechert1,2, Katharina Nöh1
1Institute of Bio- and Geosciences, IBG-1: Biotechnology, Forschungszentrum Jülich, Jülich, Germany.
PLoS computational biology
|August 11, 2023
概括
稀释是一种马尔科夫链蒙特卡洛子采样技术,显著提高了基于约束的模型的计算效率. 这项研究提供了一个指导方针,以优化对坐标撞击运行与圆结算法的稀释,使得大规模生物网络的分析速度更快.
科学领域:
- 计算生物学 计算生物学
- 系统生物学 系统生物学
- 统计建模 统计建模
背景情况:
- 稀释是马尔科夫链蒙特卡罗 (MCMC) 方法的子采样技术,主要用于减少内存足迹.
- 尽管其常见的应用,稀释通常被认为是提高采样性能效率的低效.
- 在系统生物学中普遍存在的基于约束的模型通常需要高效的采样技术进行分析.
研究的目的:
- 为了证明稀释可以提高对坐标撞击运行与圆形化 (CHRR) 算法的计算和采样效率.
- 制定一个实用的指导方针来调整CHRR中的稀释参数,以实现最佳的资源利用.
- 为了使大规模的,以前难以处理的基于约束的模型可以进行严格的调查.
主要方法:
- 在简单和基因组规模代谢网络上进行CHRR算法的基准测试,并没有稀释.
- 使用每次有效样本大小 (ESS/t) 测量计算效率.
- 使用基准和大规模网络推导和验证用于稀释参数调整的指南.
主要成果:
- 与未经稀释的CHRR相比,稀释的CHRR显示了计算效率的数量级增加.
- 性能增长随着多类型 (有效网络大小) 的维度增加.
- 由此衍生的指导方针使得凸多地群的统一采样能够在很短的时间内使其趋同.
结论:
- 使用CHRR故意利用稀释显著提高了基于约束的模型的计算效率.
- 开发的指导方针提供了优化稀释的实用方法,使大规模网络分析成为可能.
- 这种方法有助于跟上基于约束的重建和分析 (COBRA) 工具产生的模型越来越大的尺寸.
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