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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

Dataset

Highest balanced accuracy

Highest AUC

Balanced accuracy

AUC

Balanced accuracy

AUC

1-1

0.664

0.811

0.610

0.814

1-16

0.760

0.805

0.678

0.818

2-2

0.680

0.801

0.561

0.821

2-32

0.753

0.815

0.753

0.815

5-5

0.630

0.814

0.551

0.823

5-80

0.784

0.803

0.693

0.823

SMOTE

0.740

0.813

0.740

0.813

Tox21 highest

0.765

0.847

0.581

0.880

  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