Table 4 Impact of SMILES augmentation on BBBP dataset
From: Inductive transfer learning for molecular activity prediction: Next-Gen QSAR Models with MolPMoFiT
Iteration of augmentation | Class ratio (positive: negative) | AUROC | |
|---|---|---|---|
Positive class | Negative class | ||
0 | 0 | 3.38 | 0.894 ± 0.004 |
4 | 4 | 3.10 | 0.937 ± 0.005 |
10 | 10 | 3.25 | 0.949 ± 0.002 |
9 | 30 | 1.1 | 0.946 ± 0.002 |