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Table 3 Performance of XGB_AP2D classifier with different SkFoldCV split values on train set with standard deviation across folds and the same metrics evaluated with an external validation set

From: Prediction of Pt, Ir, Ru, and Rh complexes light absorption in the therapeutic window for phototherapy using machine learning

Internal validation

A

SE

SP

P

F1

S5FoldCV

0.91 ± 0.01

0.90 ± 0.02

0.91 ± 0.01

0.90 ± 0.01

0.90 ± 0.01

S10FoldCV

0.91 ± 0.01

0.90 ± 0.02

0.92 ± 0.02

0.93 ± 0.02

0.91 ± 0.02

S15FoldCV

0.91 ± 0.02

0.90 ± 0.03

0.92 ± 0.02

0.91 ± 0.03

0.91 ± 0.03

External validation

0.91

0.88

0.93

0.91

0.90