Table 3 Distribution of halogenated aromatics and trifluoromethanesulfonate derivatives in the training set and generated set
From: From theory to experiment: transformer-based generation enables rapid discovery of novel reactions
Halogen atoms classification of reactants | Amount | Ratio (%) | ||
|---|---|---|---|---|
Training | Generated | Training | Generated | |
Cl | 471 | 161 | 5.3 | 7.1 |
Br | 4939 | 1356 | 55.1 | 60.2 |
I | 3274 | 670 | 36.5 | 29.8 |
OTf | 279 | 66 | 3.1 | 2.9 |
Total | 8963 | 2253 | 100 | 100 |