Construct (python library)

Statistics

Cross-validation

Test set

Set (abstract data type)

Data mining

Generalizability theory

Computer science

Regression analysis

Regression

Mathematics

Data set

Artificial intelligence

Measure (data warehouse)

Cluster analysis

Programming language

Training set

Machine learning

Scientific Reports

Cross-validation (CV) is a technique to assess the generalizability of a model to unseen data. This technique relies on assumptions that may not be satisfied when studying genomics datasets. For example, random CV (RCV) assumes that a randomly selected set of samples, the test set, well represents unseen data. This assumption doesn't hold true where samples are obtained from different experimental conditions, and the goal is to learn regulatory relationships among the genes that generalize beyond the observed conditions. In this study, we investigated how the CV procedure affects the assessment of supervised learning methods used to learn gene regulatory networks (or in other applications). We compared the performance of a regression-based method for gene expression prediction estimated using RCV with that estimated using a clustering-based CV (CCV) procedure. Our analysis illustrates that RCV can produce over-optimistic estimates of the model's generalizability compared to CCV. Next, we defined the 'distinctness' of test set from training set and showed that this measure is predictive of performance of the regression method. Finally, we introduced a simulated annealing method to construct partitions with gradually increasing distinctness and showed that performance of different gene expression prediction methods can be better evaluated using this method.

A closer look at cross-validation for assessing the accuracy of gene regulatory networks and models