How Uncertain Is a Cross-Validation Score? The Three-Term Variance of K-Fold CV, Why It Cannot Be Estimated Without Bias, and What Intervals Actually Cover

K-fold cross-validation is the default way to report a classifier's error, usually with a standard error computed as if the fold errors were independent. They are not. I prove that the variance of the K-fold estimate is the sum of three terms, the per-observation variance, the within-fold covariance and the between-fold covariance, and give a self-contained proof, checked symbolically, that no estimator built from the usual sums of squares is unbiased for it, including in the special case of 0-1 loss. I then measure the three components directly by drawing 800 independent training sets of 300 observations from two public UCI datasets, Spambase and MAGIC gamma telescope, and running 10-fold cross-validation with logistic regression and a decision tree. The between-fold covariance, which the naive formula ignores, accounts for 9% to 38% of the variance. The naive fold-variance estimate captures only 58% to 90% of the true variance, and its nominal 95% interval covers the mean cross-validation error in 87% to 93% of replicates. The Nadeau-Bengio correction overestimates the variance by a factor of 1.22 to 1.90 and covers 96% to 98%. Across replicates, the correlation between the cross-validation error and the true error of the model actually fitted is only 0.14 to 0.39: cross-validation measures how well the procedure does on average, not how well this model does.

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Publication Details

Journal
Zenodo (CERN European Organization for Nuclear Research)
Published
2026-10-27
DOI
https://doi.org/10.5281/zenodo.23682348
Primary Topic
Machine Learning and Data Classification
Type
preprint
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preprint

How Uncertain Is a Cross-Validation Score? The Three-Term Variance of K-Fold CV, Why It Cannot Be Estimated Without Bias, and What Intervals Actually Cover

Manoj Kumar Aguru
Zenodo (CERN European Organization for Nuclear Research)
Machine Learning and Data Classification
preprint

How Uncertain Is a Cross-Validation Score? The Three-Term Variance of K-Fold CV, Why It Cannot Be Estimated Without Bias, and What Intervals Actually Cover

Manoj Kumar Aguru
preprint en

Abstract

K-fold cross-validation is the default way to report a classifier's error, usually with a standard error computed as if the fold errors were independent. They are not. I prove that the variance of the K-fold estimate is the sum of three terms, the per-observation variance, the within-fold covariance and the between-fold covariance, and give a self-contained proof, checked symbolically, that no estimator built from the usual sums of squares is unbiased for it, including in the special case of 0-1 loss. I then measure the three components directly by drawing 800 independent training sets of 300 observations from two public UCI datasets, Spambase and MAGIC gamma telescope, and running 10-fold cross-validation with logistic regression and a decision tree. The between-fold covariance, which the naive formula ignores, accounts for 9% to 38% of the variance. The naive fold-variance estimate captures only 58% to 90% of the true variance, and its nominal 95% interval covers the mean cross-validation error in 87% to 93% of replicates. The Nadeau-Bengio correction overestimates the variance by a factor of 1.22 to 1.90 and covers 96% to 98%. Across replicates, the correlation between the cross-validation error and the true error of the model actually fitted is only 0.14 to 0.39: cross-validation measures how well the procedure does on average, not how well this model does.

Zenodo (CERN European Organization for Nuclear Research)
Chaitanya (IN)
Machine Learning and Data Classification
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How Uncertain Is a Cross-Validation Score? The Three-Term Variance of K-Fold CV, Why It Cannot Be Estimated Without Bias, and What Intervals Actually Cover — Manoj Kumar Aguru · Zenodo (CERN European Organization for Nuclear Research) (2026) | TGRS Research Map | TGRS