arXivDaily arXiv每日学术速递 周一至周五更新
arXiv 2005.01814stat.CO
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基于交叉验证的高斯过程模型自适应采样

Cross-validation based adaptive sampling for Gaussian process models

Hossein Mohammadi, Peter Challenor, Daniel Williamson, Marc Goodfellow

摘要:

在许多现实世界的应用中,我们感兴趣的是近似黑盒,昂贵的功能,尽可能准确地与最小数量的功能评估。一个复杂的计算机代码就是这样一个功能的例子。在这项工作中,一个高斯过程(GP)仿真器被用来近似复杂的计算机代码的输出。我们考虑的问题,扩展初始实验(一组模型运行)顺序,以提高仿真器。提出了一种基于留一交叉验证的序贯抽样方法,该方法可以方便地扩展到批处理模式。这是一个理想的属性,因为当并行计算可用时,它节省了用户时间。在将GP拟合到训练数据点之后,在每个设计点处计算期望平方LOO(ES-LOO)误差。ES-LOO被用作识别重要数据点的一种措施。更准确地说,当这个量在一个点上很大时,这意味着预测的质量在很大程度上取决于该点,并且在附近添加更多的样本可以提高GP的准确性。因此,选择ES-LOO最大化的下一个样本是合理的。然而,ES-LOO仅在试验设计中已知,需要在未观察到的点进行估计。为此,将第二个GP拟合到ES-LOO误差,并且选择发生修改的预期改善(EI)标准的最大值作为下一个样本。EI是贝叶斯优化中常用的获取函数,用于在局部/全局搜索之间进行权衡。然而,它有一种剥削的倾向,这意味着它的最大值接近(当前)“最佳”样本。为了避免聚类,采用了EI的修改版本,称为伪预期改进,这是更具探索性比EI还允许我们发现未探索的区域。我们的结果表明,所提出的采样方法是有前途的。

英文摘要:

In many real-world applications, we are interested in approximating black-box, costly functions as accurately as possible with the smallest number of function evaluations. A complex computer code is an example of such a function. In this work, a Gaussian process (GP) emulator is used to approximate the output of complex computer code. We consider the problem of extending an initial experiment (set of model runs) sequentially to improve the emulator. A sequential sampling approach based on leave-one-out (LOO) cross-validation is proposed that can be easily extended to a batch mode. This is a desirable property since it saves the user time when parallel computing is available. After fitting a GP to training data points, the expected squared LOO (ES-LOO) error is calculated at each design point. ES-LOO is used as a measure to identify important data points. More precisely, when this quantity is large at a point it means that the quality of prediction depends a great deal on that point and adding more samples nearby could improve the accuracy of the GP. As a result, it is reasonable to select the next sample where ES-LOO is maximised. However, ES-LOO is only known at the experimental design and needs to be estimated at unobserved points. To do this, a second GP is fitted to the ES-LOO errors and where the maximum of the modified expected improvement (EI) criterion occurs is chosen as the next sample. EI is a popular acquisition function in Bayesian optimisation and is used to trade-off between local/global search. However, it has a tendency towards exploitation, meaning that its maximum is close to the (current) "best" sample. To avoid clustering, a modified version of EI, called pseudo expected improvement, is employed which is more explorative than EI yet allows us to discover unexplored regions. Our results show that the proposed sampling method is promising.

机构、总结、中文摘要均由AI分析而来,可能存在错误,请以论文正文为准。

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