International Center for Materials Nanoarchitectonics (WPI-MANA), National Institute for Materials Science, 1-1 Namiki, Tsukuba, Ibaraki 305-0044, Japan.
Research and Services Division of Materials Data and Integrated System, National Institute for Materials Science, 1-2-1 Sengen, Tsukuba, Ibaraki 305-0047, Japan.
PLoS One. 2018 Mar 5;13(3):e0193785. doi: 10.1371/journal.pone.0193785. eCollection 2018.
An efficient method for finding a better maximizer of computationally extensive probability distributions is proposed on the basis of a Bayesian optimization technique. A key idea of the proposed method is to use extreme values of acquisition functions by Gaussian processes for the next training phase, which should be located near a local maximum or a global maximum of the probability distribution. Our Bayesian optimization technique is applied to the posterior distribution in the effective physical model estimation, which is a computationally extensive probability distribution. Even when the number of sampling points on the posterior distributions is fixed to be small, the Bayesian optimization provides a better maximizer of the posterior distributions in comparison to those by the random search method, the steepest descent method, or the Monte Carlo method. Furthermore, the Bayesian optimization improves the results efficiently by combining the steepest descent method and thus it is a powerful tool to search for a better maximizer of computationally extensive probability distributions.
提出了一种基于贝叶斯优化技术的有效方法,用于寻找计算密集型概率分布的更好极大值。所提出方法的一个关键思想是在接下来的训练阶段使用高斯过程的获取函数的极值,这些极值应该位于概率分布的局部最大值或全局最大值附近。我们的贝叶斯优化技术应用于有效物理模型估计中的后验分布,这是一个计算密集型概率分布。即使在后验分布上的采样点数量固定为小,与随机搜索方法、最速下降法或蒙特卡罗方法相比,贝叶斯优化也提供了更好的后验分布极大值。此外,通过结合最速下降法,贝叶斯优化有效地改进了结果,因此它是搜索计算密集型概率分布的更好极大值的有力工具。