Table 2 Datasets used for training with the number of molecules per class and the overall dataset size, each conformation is counted as separate molecule
From: COVER: conformational oversampling as data augmentation for molecules
Dataset | No. of conformations per | No. of molecules | |||
|---|---|---|---|---|---|
Inactive | Active | Inactive | Active | Overall | |
1-1 | 1 | 1 | 5502 | 341 | 5843 |
1-16 | 1 | 16 | 5502 | 5428 | 10,930 |
2-2 | 2 | 2 | 11,001 | 680 | 11,681 |
2-32 | 2 | 32 | 11,001 | 10,865 | 21,866 |
5-5 | 5 | 5 | 27,504 | 1698 | 29,202 |
5-80 | 5 | 80 | 27,504 | 27,145 | 54,649 |