Distribution-free Deviation Bounds and The Role of Domain Knowledge in Learning via Model Selection with Cross-validation Risk Estimation

Abstract

Cross-validation is one of the most widely used tools for risk estimation and model selection in statistics and machine learning, yet its theoretical properties when embedded in a learning procedure remain insufficiently understood. This paper develops a general, distribution-free framework for learning via model selection with cross-validation risk estimation within classical statistical learning theory. We establish VC dimension-based deviation bounds for the entire learning pipeline, providing detailed proofs for both bounded and unbounded loss functions, the latter requiring a novel extension of existing results. A central focus of the analysis is how the structure of the collection of candidate models influences generalization. To this end, we introduce Learning Spaces as collections of candidate models equipped with a partial order whose inclusion structure reflects increasing model complexity. We show how Learning Spaces can be constructed from domain knowledge and analyze how such structural information increases generalization. The framework is illustrated through case studies and a simulation study in high-dimensional linear regression, comparing learning via model selection in two distinct Learning Spaces against ordinary least squares, LASSO, and ridge regression across scenarios of varying alignment between prior knowledge and the true target. The results demonstrate that, when the Learning Space is well-adapted to the target and an efficient search algorithm is employed, learning via model selection can outperform standard methods by orders of magnitude. Through theoretical insights and concrete examples, we provide guidance on selecting the family of candidate models based on domain knowledge to enhance the performance of model selection with cross-validation.