arXiv:2501.18991stat.MLcs.LG2025-01ICML被引 23

用最优传输理论构建更灵活的预测集,提升多维输出的不确定性估计

Optimal Transport-based Conformal Prediction

论文配图:Optimal Transport-based Conformal Prediction
图 1 · 摘自论文原文
  • 基于最优传输的向量秩与分位数构造预测区域
  • 在多输出回归和分类任务中实现高覆盖率与高效性
  • 可生成非凸形状预测集,适合复杂数据分布

置信预测(Conformal Prediction, CP)是一种为黑箱学习模型提供不确定性量化的方法,通过构建具有有限样本覆盖保证的预测集。传统方法依赖标量非同质性得分,未能充分利用多维输出(如多输出回归或多分类)的几何结构。近期方法虽尝试引入预定义凸形预测集,但可能与数据内在几何不匹配。本文提出一种基于最优传输的新CP框架,利用Monge-Kantorovich向量秩与分位数,构建形状灵活、可能非凸的预测区域,更贴合多维学习任务中的复杂不确定性模式。我们证明该方法保持类似传统CP的有限样本、分布无关覆盖性。进一步将其应用于多输出回归与多分类,并提出简单调整以获得渐近条件覆盖的自适应预测集。最后在实际回归与分类任务上评估,验证其在(条件)覆盖性和效率上的优势。

原文摘要 · Abstract (English)

Conformal Prediction (CP) is a principled framework for quantifying uncertainty in blackbox learning models, by constructing prediction sets with finite-sample coverage guarantees. Traditional approaches rely on scalar nonconformity scores, which fail to fully exploit the geometric structure of multivariate outputs, such as in multi-output regression or multiclass classification. Recent methods addressing this limitation impose predefined convex shapes for the prediction sets, potentially misaligning with the intrinsic data geometry. We introduce a novel CP procedure handling multivariate score functions through the lens of optimal transport. Specifically, we leverage Monge-Kantorovich vector ranks and quantiles to construct prediction region with flexible, potentially non-convex shapes, better suited to the complex uncertainty patterns encountered in multivariate learning tasks. We prove that our approach ensures finite-sample, distribution-free coverage properties, similar to typical CP methods. We then adapt our method for multi-output regression and multiclass classification, and also propose simple adjustments to generate adaptive prediction regions with asymptotic conditional coverage guarantees. Finally, we evaluate our method on practical regression and classification problems, illustrating its advantages in terms of (conditional) coverage and efficiency.

置信预测最优传输多维输出不确定性建模

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