无需特征即可估算高斯过程的全局与局部不确定性边界
Practical Global and Local Bounds in Gaussian Process Regression via Chaining
- 基于链式不等式构建无需输入特征的上下界估计框架
- 对RBF和Matérn核的边界更紧,数值结果优于现有方法
- 适用于安全关键场景,适合需要可靠不确定性的研究者
高斯过程回归(GPR)是一种流行的非参数贝叶斯方法,能提供预测不确定性估计,广泛应用于安全关键领域。尽管已有研究提出多种不确定性边界,但多数方法需依赖特定输入特征,且依赖后验均值、方差估计或超参数调优,限制了鲁棒性,并难以捕捉模型在期望下的全局行为。为此,我们提出一种基于链式不等式的框架,用于估计未见数据上极端值的期望上下界,无需访问具体输入特征。针对常用核函数如RBF和Matérn,我们给出了核特异性优化,其边界比通用构造更紧。通过避免解析松弛,进一步提升了数值紧度。除全局估计外,我们还提出一种新的局部不确定性量化方法,利用划分直径刻画链式几何结构,适应局部结构而不依赖后验方差缩放。实验结果验证了理论结论,在合成与真实数据集上均优于现有方法。
原文摘要 · Abstract (English)
Gaussian process regression (GPR) is a popular nonparametric Bayesian method that provides predictive uncertainty estimates and is widely used in safety-critical applications. While prior research has introduced various uncertainty bounds, most existing approaches require access to specific input features, and rely on posterior mean and variance estimates or the tuning of hyperparameters. These limitations hinder robustness and fail to capture the model's global behavior in expectation. To address these limitations, we propose a chaining-based framework for estimating upper and lower bounds on the expected extreme values over unseen data, without requiring access to specific input features. We provide kernel-specific refinements for commonly used kernels such as RBF and Matérn, in which our bounds are tighter than generic constructions. We further improve numerical tightness by avoiding analytical relaxations. In addition to global estimation, we also develop a novel method for local uncertainty quantification at specified inputs. This approach leverages chaining geometry through partition diameters, adapting to local structures without relying on posterior variance scaling. Our experimental results validate the theoretical findings and demonstrate that our method outperforms existing approaches on both synthetic and real-world datasets.
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