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. 2018 Jun 6;9(24):5441–5451. doi: 10.1039/c8sc00148k

Table 3. Comparison of performance estimates based on random cross-validation and cluster-cross-validation. The table provides the performances in terms of AUC averaged over the different targets for both random cross-validation and cluster-cross validation. The performance estimates obtained from random cross-validation are on average 0.02 higher, i.e., more optimistic, than the ones from cluster-cross-validation.

Cluster-cross-validation Fold 1: 0.722 ± 0.138 Fold 2: 0.729 ± 0.148 Fold 3: 0.743 ± 0.147
Random cross-validation Fold I: 0.747 ± 0.145 Fold II: 0.760 ± 0.136 Fold III: 0.754 ± 0.142