通过优化核函数识别关键输入变量,提升高维场景下高斯过程模型的预测精度与可解释性。
Optimal Kernel Learning for Gaussian Process Models with High-Dimensional Input
- 用低维子集核函数的凸组合逼近高维协方差函数
- 在多个测试中准确识别主动变量并显著提高预测性能
- 适合需要简化复杂系统、提升模型可解释性的工程与科学仿真场景
高斯过程(GP)回归是工程与科学领域计算机模拟中常用的代理建模工具。然而,当输入变量过多时,其常面临计算成本高、预测精度低的问题。某些模拟模型的输出仅受少数输入变量影响,这些变量称为“主动变量”。本文提出一种最优核函数学习方法,用于识别这些主动变量,从而克服传统GP模型的局限性,并增强对系统本质的理解。该方法通过一个由多个低维子集输入变量构成的核函数的凸组合,近似原始的协方差函数。受最优设计文献中Fedorov-Wynn算法启发,我们开发了最优核学习算法以确定该近似形式。同时引入“效应继承原则”(effect heredity principle),确保主动变量选择具有稀疏性。多个案例验证表明,该方法在正确识别主动变量和提升预测精度方面优于现有方法,是一种有效提升代理GP模型解释性与简化复杂系统结构的解决方案。
原文摘要 · Abstract (English)
Gaussian process (GP) regression is a popular surrogate modeling tool for computer simulations in engineering and scientific domains. However, it often struggles with high computational costs and low prediction accuracy when the simulation involves too many input variables. For some simulation models, the outputs may only be significantly influenced by a small subset of the input variables, referred to as the ``active variables''. We propose an optimal kernel learning approach to identify these active variables, thereby overcoming GP model limitations and enhancing system understanding. Our method approximates the original GP model's covariance function through a convex combination of kernel functions, each utilizing low-dimensional subsets of input variables. Inspired by the Fedorov-Wynn algorithm from optimal design literature, we develop an optimal kernel learning algorithm to determine this approximation. We incorporate the effect heredity principle, a concept borrowed from the field of ``design and analysis of experiments'', to ensure sparsity in active variable selection. Through several examples, we demonstrate that the proposed method outperforms alternative approaches in correctly identifying active input variables and improving prediction accuracy. It is an effective solution for interpreting the surrogate GP regression and simplifying the complex underlying system.
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