From: Transformer-CNN: Swiss knife for QSAR modeling and interpretation
Dataset | Descriptor based methods2 | SMILES based (augm = 10)a | Transformer-CNN, no augm | Transformer-CNN, augm = 10 | CDDD descriptorsb |
---|---|---|---|---|---|
MP | 0.83 | 0.85 | 0.83 | 0.86 | 0.85 |
BP | 0.98 | 0.98 | 0.97 | 0.98 | 0.98 |
BCF | 0.85 | 0.85 | 0.71 ± 0.02 | 0.85 | 0.81 |
FreeSolv | 0.94 | 0.93 | 0.72 ± 0.02 | 0.91 | 0.93 |
LogS | 0.92 | 0.92 | 0.85 | 0.91 | 0.91 |
Lipo | 0.7 | 0.72 | 0.6 | 0.73 | 0.74 |
BACE | 0.73 | 0.72 | 0.66 | 0.76 | 0.75 |
DHFR | 0.62 ± 0.03 | 0.63 ± 0.03 | 0.46 ± 0.03 | 0.67 ± 0.03 | 0.61 ± 0.03 |
LEL | 0.19 ± 0.04 | 0.25 ± 0.03 | 0.2 ± 0.03 | 0.27 ± 0.04 | 0.23 ± 0.04 |