 Cross-validation

Cross-validation estimates predictive performance by repeatedly fitting on one part of the data and evaluating on held-out observations. In K-fold cross-validation, divide training data into disjoint folds $I_1,\dots ,I_K$; $k(i)$ identifies observation $i$'s fold, and ${\hat{f}}^{(-k)}$ is fitted without fold $I_k$. The displayed average scores each observation using a rule that did not train on it. Weight by observation count when fold sizes differ. Leave-one-out cross-validation uses one observation per fold. ^[ref]

For the training error example, three folds contain indices $i$ with equal remainder modulo 3. Each fit uses eight observations. The squared-error loss averages for degrees 1, 2, and 7 are $0.724132$, $0.027192$, and $1.532790$ respectively. Select degree 2 and refit on all twelve training data observations. The folds reuse scarce data while challenging each candidate to predict unseen responses; they do not touch the final test set.

Any learned preprocessing, including variable selection, must also be fitted within each training fold to avoid data leakage. ^[ref] Repeated tuning can itself overfit the cross-validation score; nested cross-validation uses inner folds for model selection and outer folds for assessment of that entire procedure. ^[ref]

Folds use fewer training observations than the final refit, and their scores are dependent because training observations overlap. ^[ref] Splitting must match deployment: for time series forecasting, rolling-origin cross-validation trains on the past and evaluates later observations, preventing future information from entering a forecast. Ordinary random folds need not answer that forecasting question. ^[ref]