提升高斯过程预测的校准精度,确保置信区间真实覆盖率。
Design-marginal calibration of Gaussian process predictive distributions: Bayesian and conformal approaches
- 从设计边际视角构建校准框架,用随机积分变换定义概率校准
- 提出cps-gp与bcr-gp两种方法,实现有限样本下的精确覆盖和光滑分布
- 适合需要可靠不确定性估计的序列设计场景,如实验优化与主动学习
我们从设计边际角度研究高斯过程(GP)在插值设置下的预测分布校准问题。在给定数据并关于设计测度μ取平均的前提下,通过随机化概率积分变换形式化μ-覆盖率和μ-概率校准。提出两种方法:cps-gp利用标准化留一法残差将拟合误差融入置信区间,生成具有有限样本边缘校准性的分段预测分布;bcr-gp保留GP后验均值,用交叉验证得到的标准化残差拟合广义正态模型以替代高斯残差。基于贝叶斯选择规则——或使用后验方差上分位数进行保守预测,或采用交叉后验柯尔莫哥洛夫-斯米尔诺夫检验实现概率校准——控制预测分布的发散性和尾部行为,同时保证分布平滑性,适用于序列设计。在基准函数上的数值实验对比了cps-gp、bcr-gp、Jackknife+ for GPs及全置信区间高斯过程,评估指标包括覆盖率、柯尔莫哥洛夫-斯米尔诺夫距离、积分绝对误差,以及通过缩放连续排名概率评分衡量的准确性与尖锐性。
原文摘要 · Abstract (English)
We study the calibration of Gaussian process (GP) predictive distributions in the interpolation setting from a design-marginal perspective. Conditioning on the data and averaging over a design measure μ, we formalize μ-coverage for central intervals and μ-probabilistic calibration through randomized probability integral transforms. We introduce two methods. cps-gp adapts conformal predictive systems to GP interpolation using standardized leave-one-out residuals, yielding stepwise predictive distributions with finite-sample marginal calibration. bcr-gp retains the GP posterior mean and replaces the Gaussian residual by a generalized normal model fitted to cross-validated standardized residuals. A Bayesian selection rule-based either on a posterior upper quantile of the variance for conservative prediction or on a cross-posterior Kolmogorov-Smirnov criterion for probabilistic calibration-controls dispersion and tail behavior while producing smooth predictive distributions suitable for sequential design. Numerical experiments on benchmark functions compare cps-gp, bcr-gp, Jackknife+ for GPs, and the full conformal Gaussian process, using calibration metrics (coverage, Kolmogorov-Smirnov, integral absolute error) and accuracy or sharpness through the scaled continuous ranked probability score.
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