Model validation in machine learning: A scenario-based guide from hold-out splits to nested group cross-validation in biomedical and applied research

Abstract:Model validation estimates the performance of a complete learning procedure on new data. However, an invalid split can produce an optimistic and stable result. This tutorial reviews hold-out validation, train/validation/test designs, repeated random subsampling, k-fold and repeated stratified cross-validation, leave-one-out and leave-p-out schemes, group-aware validation, and nested group cross-validation. General machine-learning principles are linked to EEG epochs, paired-eye OCT images, repeated clinical measurements, and multicenter data. Eight controlled scenarios compare flawed and leakage-safe designs: seven use locked confusion matrices with auditable metrics, and one uses a reproducible repeated-study simulation. The scenarios cover global feature selection, normalization leakage, dependent records, center mixing, repeated test-set use, and estimator instability. Bias, variance, metric aggregation, uncertainty, and computational cost are also examined. A data-size matrix, a decision tree, and reporting checklists are provided. Reproducible MATLAB templates and scikit-learn counterparts are included. The results show that no validation method is universally best. The independent unit must match the intended deployment target. Every data-dependent operation must also exclude the observations used for performance estimation.

Machine Learning (cs.LG); Artificial Intelligence (cs.AI)

arXiv:2610.01284 [cs.LG]

(or arXiv:2610.01284v1 [cs.LG] for this version)

https://doi.org/10.48550/arXiv.2610.01284 Focus to learn more arXiv-issued DOI via DataCite (pending registration)

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