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. 2023 Aug 9;36(8):1238–1247. doi: 10.1021/acs.chemrestox.2c00378

Table 5. Performance Score on the External Test Sets.

      JNJ-I
JNJ-II
Train Method Metric standard cost-sensitive standard cost-sensitive
TG-GATEs LR AUROC 0.57 ± 0.02 0.57 ± 0.02 0.49 ± 0.02 0.48 ± 0.03
MCC 0.10 ± 0.02 0.10 ± 0.06 –0.04 ± 0.05 –0.02 ± 0.07
PR 0.32 ± 0.01 0.32 ± 0.01 0.29 ± 0.02 0.29 ± 0.02
RE 0.72 ± 0.04 0.78 ± 0.11 0.64 ± 0.09 0.70 ± 0.13
SP 0.39 ± 0.03 0.31 ± 0.07 0.32 ± 0.06 0.27 ± 0.09
RF AUROC 0.59 ± 0.01 0.60 ± 0.02 0.52 ± 0.03 0.56 ± 0.04
MCC 0.12 ± 0.03 0.07 ± 0.04 0.06 ± 0.08 0.04 ± 0.05
PR 0.31 ± 0.01 0.30 ± 0.01 0.32 ± 0.02 0.31 ± 0.01
RE 0.92 ± 0.05 0.98 ± 0.02 0.91 ± 0.04 0.99 ± 0.01
SP 0.18 ± 0.05 0.06 ± 0.04 0.14 ± 0.10 0.03 ± 0.03
SVM AUROC 0.57 ± 0.02 0.55 ± 0.05 0.51 ± 0.02 0.49 ± 0.02
MCC 0.06 ± 0.10 0.05 ± 0.07 –0.02 ± 0.03 –0.01 ± 0.03
PR 0.25 ± 0.13 0.31 ± 0.02 0.23 ± 0.12 0.30 ± 0.01
RE 0.59 ± 0.41 0.94 ± 0.10 0.54 ± 0.40 0.90 ± 0.16
SP 0.47 ± 0.37 0.12 ± 0.17 0.44 ± 0.39 0.09 ± 0.14
TG-GATEs, JNJ-I LR AUROC 0.49 ± 0.01 0.49 ± 0.01
MCC 0.01 ± 0.01 0.00 ± 0.03
PR 0.31 ± 0.01 0.30 ± 0.02
RE 0.37 ± 0.01 0.33 ± 0.04
SP 0.64 ± 0.01 0.67 ± 0.02
RF AUROC 0.50 ± 0.03 0.52 ± 0.02
MCC 0.03 ± 0.02 0.03 ± 0.06
PR 0.32 ± 0.01 0.33 ± 0.05
RE 0.36 ± 0.08 0.26 ± 0.07
SP 0.67 ± 0.08 0.77 ± 0.03
SVM AUROC 0.54 ± 0.02 0.54 ± 0.02
MCC 0.10 ± 0.04 0.09 ± 0.02
PR 0.41 ± 0.05 0.40 ± 0.03
RE 0.24 ± 0.08 0.22 ± 0.06
SP 0.84 ± 0.10 0.85 ± 0.06