将降维与高斯过程建模融合,提升高维数据预测精度和不确定性估计。
A Bayesian Framework for Built-in Input Dimension Reduction for Gaussian Process Modeling
- 基于流形先验的贝叶斯框架,统一处理降维与建模。
- 在多个测试集上显著提升预测性能与不确定性量化效果。
- 适合需要可靠不确定性的高维建模任务,如科学计算与工程优化。
高斯过程(GP)模型在计算科学与工程中广泛应用,但高维输入下的拟合仍面临维度灾难挑战。现有方法多采用两阶段流程:先降维再建模。本文提出一种贝叶斯框架,将维度缩减与GP建模及推断无缝集成。该方法基于具有施蒂费尔流形先验的分层贝叶斯模型,对投影矩阵施加正交性约束,并通过带测地线流的哈密顿蒙特卡洛实现后验推断。进一步扩展至结合深度高斯过程(DGP)的内置降维架构,增强对复杂数据的建模能力。大量数值实验表明,尽管计算成本更高,新方法在预测性能与不确定性量化方面均有提升,为现有方法提供了更严谨可靠的替代方案。
原文摘要 · Abstract (English)
Gaussian process (GP) modeling is widely used in computational science and engineering. However, fitting a GP to high-dimensional inputs remains challenging due to the curse of dimensionality. While various methods have been proposed to reduce input dimensionality, they typically follow a two-stage approach, performing dimension reduction and GP fitting separately. We introduce a Bayesian framework that seamlessly integrates dimensionality reduction with GP modeling and inference. Our approach, built on a hierarchical Bayesian model with priors on the Stiefel manifold, enforces orthonormality on the projection matrix and enables posterior inference via Hamiltonian Monte Carlo with geodesic flow. Additionally, we extend this framework by incorporating Deep Gaussian Processes (DGP) with built-in dimension reduction, providing a more flexible and powerful tool for complex datasets. Through extensive numerical studies, we demonstrate that while the proposed Bayesian method incurs higher computational costs, it improves predictive performance and uncertainty quantification, providing a principled and robust alternative to existing methods.
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