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Table 1 Performance of the best models on the external test set

From: COVER: conformational oversampling as data augmentation for molecules

DatasetHighest balanced accuracyHighest AUC
Balanced accuracyAUCBalanced accuracyAUC
1-10.6640.8110.6100.814
1-160.7600.8050.6780.818
2-20.6800.8010.5610.821
2-320.7530.8150.7530.815
5-50.6300.8140.5510.823
5-800.7840.8030.6930.823
SMOTE0.7400.8130.7400.813
Tox21 highest0.7650.8470.5810.880
  1. The performance for the best single models trained with COVER and SMOTE as well as the best models for AUC and balanced accuracy from the Tox21 challenge.The best models are highlighted with italics numbers