为非线性正则化最小二乘提供点态置信区间,自动识别远离训练数据的预测风险。
Pointwise confidence estimation in the non-linear $\ell^2$-regularized least squares
- 基于隐式特征空间的逆海森矩阵构建加权范数,量化测试点与训练数据的相似性。
- 置信区间在测试点远离训练集时显著扩大,反映预测不确定性,覆盖效果优于自助法。
- 计算成本仅略高于梯度计算,适合神经网络等复杂模型的置信评估。
研究固定设计下非线性ℓ²正则化最小二乘的高概率、非渐近置信估计。重点关注正则化损失局部极小值的预测置信区间。提出点态置信界,对任意给定测试输入均成立。该置信界依赖于测试点在预测器隐式特征空间中与训练数据的相似性,当测试点远离训练数据时显著扩大。其核心为涉及目标函数逆海森矩阵的加权范数,是线性情形中xᵀCov⁻¹x的推广。该结果可视为经典最大似然估计渐近正态性置信区间的非渐近版本。提出一种高效计算该加权范数的方法,计算开销仅略高于损失函数梯度计算。实验表明,相比神经网络等非线性模型中常用的自助法,所提置信区间在覆盖率与区间宽度之间表现更优。
原文摘要 · Abstract (English)
We consider a high-probability non-asymptotic confidence estimation in the $\ell^2$-regularized non-linear least-squares setting with fixed design. In particular, we study confidence estimation for local minimizers of the regularized training loss. We show a pointwise confidence bound, meaning that it holds for the prediction on any given fixed test input $x$. Importantly, the proposed confidence bound scales with similarity of the test input to the training data in the implicit feature space of the predictor (for instance, becoming very large when the test input lies far outside of the training data). This desirable last feature is captured by the weighted norm involving the inverse-Hessian matrix of the objective function, which is a generalized version of its counterpart in the linear setting, $x^{\top} \text{Cov}^{-1} x$. Our generalized result can be regarded as a non-asymptotic counterpart of the classical confidence interval based on asymptotic normality of the MLE estimator. We propose an efficient method for computing the weighted norm, which only mildly exceeds the cost of a gradient computation of the loss function. Finally, we complement our analysis with empirical evidence showing that the proposed confidence bound provides better coverage/width trade-off compared to a confidence estimation by bootstrapping, which is a gold-standard method in many applications involving non-linear predictors such as neural networks.
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