Table 7 Performance comparison of Transformer models trained on different types of molecular pairs on the Merged dataset where big property changes are desired (numbers in bracket represent the absolute increase/decrease compared to the corresponding Transformer model performance on the original test set in Table 4)
From: Transformer-based molecular optimization beyond matched molecular pairs
Test set | Type of molecular pairs where Transformer is trained | Successful property constraints (%) | Successful structure constraints (%) | Successful property and structure constraints (%) |
|---|---|---|---|---|
| Â | MMP | 40.82 (\(\downarrow\) 21.08) | 83.89 (\(\downarrow\) 7.66) | 36.12 (\(\downarrow\) 21.97) |
| Â | Similarity (\(\ge\)0.5) | 39.81 (\(\downarrow\) 12.02) | 75.00 (\(\downarrow\) 7.30) | 30.70 (\(\downarrow\) 13.83) |
Merged | Similarity ([0.5,0.7)) | 38.33 (\(\downarrow\) 8.42) | 66.64 (\(\downarrow\) 1.45) | 25.94 (\(\downarrow\) 7.02) |
| Â | Similarity (\(\ge\)0.7) | 36.14 (\(\downarrow\) 28.95) | 68.57 (\(\downarrow\) 14.11) | 25.58 (\(\downarrow\) 30.49) |
| Â | Scaffold | 36.50 (\(\downarrow\) 25.03) | 89.17 (\(\downarrow\) 6.15) | 33.60 (\(\downarrow\) 23.09) |
| Â | Scaffold generic | 37.78 (\(\downarrow\) 17.27) | 91.30 (\(\downarrow\) 4.71) | 35.26 (\(\downarrow\) 18.40) |