揭示机器学习模型的自洽性与不确定性量化的关系。

Machine learning (ML) is often viewed as a powerful data analysis tool that is easy to learn because of its black-box nature. Yet this very nature also makes it difficult to quantify confidence in predictions extracted from ML models, and more fundamentally, to understand how such models are mathematical abstractions of training data. The goal of this paper is to unravel these issues and their connections to uncertainty quantification (UQ) by pursuing a line of reasoning motivated by diagnostics. In such settings, prevalence - i.e. the fraction of elements in class - is often of inherent interest. Here we analyze the many interpretations of prevalence to derive a level-set theory of classification, which shows that certain types of self-consistent ML models are equivalent to class-conditional probability distributions. We begin by studying the properties of binary Bayes optimal classifiers, recognizing that their boundary sets can be reinterpreted as level-sets of pairwise density ratios. By parameterizing Bayes classifiers in terms of the prevalence, we then show that they satisfy important monotonicity and class-switching properties that can be used to deduce the density ratios without direct access to the boundary sets. Moreover, this information is sufficient for tasks such as constructing the multiclass Bayes-optimal classifier and estimating inherent uncertainty in the class assignments. In the multiclass case, we use these results to deduce normalization and self-consistency conditions, the latter being equivalent to the law of total probability for classifiers. We also show that these are necessary conditions for arbitrary ML models to have valid probabilistic interpretations. Throughout we demonstrate how this analysis informs the broader task of UQ for ML via an uncertainty propagation framework.