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The covariance decomposition of a fixed K-fold score

Statement

Let n=Km with integers K≥2 and m≥1. Let Z1,…,Zn be IID, let I1,…,IK be a fixed partition into folds of size m, and let Ak be a permutation-symmetric measurable learning rule with a measurable loss. For i∈Ij, write ei=L(An−m(ZIjc),Zi) and assume E[ei2]<∞. For a paired comparison, ei may instead be the difference of the two rules' losses evaluated using the same fold; assume both rules are symmetric and the differences are square-integrable. Define σ2:=Var⁡(ei), ω:=Cov⁡(ei,ei′) for distinct indices in one fold, and γ:=Cov⁡(ei,ei′) for indices in different folds. When m=1, set ω=0 because there is no within-fold pair. These values are well-defined, and

Var⁡ ⁣(1n∑i=1nei)=σ2n+m−1nω+n−mnγ.

Facts & Assumptions

Given: The fixed equal-fold design, IID data, symmetric learning rule(s), and finite second moments in the statement. Prove the covariance classes and variance formula.

[F1]

Identical distribution and IID families: IID observations are mutually independent with a common law.

[F2]

Independent random elements have product joint law: the joint sample law is P⊗n, whose rectangle probabilities are products of marginal probabilities.

[F3]

Moments, variance, and covariance on a probability space: for square-integrable real variables, variance is E[(X−EX)2] and covariance is E[(X−EX)(Y−EY)].

[F4]

Cross-validation splits and training-size risk targets: a fixed partition score is the average of the held-out fold losses.

[F5]

Holdout, leave-out, V-fold, and repeated cross-validation: paired comparison uses the same split schedule for both rules and averages their foldwise loss differences.

Proof

1.1F1F2

By [F1], reordering the sample coordinates preserves their common law and mutual independence: the probability of any coordinate rectangle is the product of the same marginal probabilities in either order. Applying [F2] to the original and permuted tuples therefore gives the same joint law P⊗n, so the sample distribution is invariant under every coordinate permutation.

2.1F1F4F5step 1.1algebra

Consider a permutation of indices that maps every fold onto a fold. The product law is invariant under it by step 1.1. Because each learning rule is symmetric, permuting a training tuple within or between folds leaves its fitted predictor unchanged, while the held-out observation is relabelled with its fold loss. Thus the vector (e1,…,en) is invariant in law under all such block permutations. These permutations act transitively on single indices, on ordered distinct pairs in one fold, and on ordered pairs from different folds. Therefore all marginal variances equal σ2, all within-fold covariances equal ω, and all between-fold covariances equal γ.

3.1F3step 2.1algebra∎

By [F3], the variance of the average is n−2∑i=1n∑i′=1nCov⁡(ei,ei′). There are n diagonal ordered pairs, Km(m−1)=n(m−1) within-fold off-diagonal ordered pairs, and n(n−m) ordered pairs from different folds. Substitution of the three covariance values from step 2.1 gives 1n2{nσ2+n(m−1)ω+n(n−m)γ}=σ2n+m−1nω+n−mnγ. For m=1, the within-fold count is zero, so the declared value ω=0 contributes nothing.

Remarks

The formula includes the within-fold dependence from a common training set and the between-fold dependence from overlapping training sets. It applies to foldwise paired differences under the same symmetry and moment hypotheses.

Depends on

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