Quantifying Computational Effort Required for Stochastic Averages.
Quantifying Computational Effort Required for Stochastic Averages.
复制标题
量化随机平均值所需的计算工作量。
DOI：
10.1021/ct500792x
复制
发表时间：
2014
影响因子：
5.5
通讯作者：
D. Kofke
中科院分区：
文献类型：
--
作者：
A. Schultz;D. Kofke
我们提出了一个措施，量化计算一个给定的随机平均所需的努力，考虑在分子建模的背景下。这个“难度指数”是根据CPU时间、观察到的不确定性和正在计算的数量的特征尺度来定义的。该指标为方法的优化和比较提供了重点，如果广泛应用，可以帮助理解模型，算法，实现和平台对分子建模技术性能的影响。
We propose a measure that quantifies the effort needed to compute a given stochastic average, considered in the context of molecular modeling. This "difficulty index" is defined in terms of CPU time, observed uncertainty, and a characteristic scale for the quantity being computed. This metric provides a focus for optimization and comparison of methods and, if applied broadly, could aid understanding of the impact of models, algorithms, implementations, and platforms on performance of molecular modeling techniques.