Table 2 Distribution of alkene reactants in the training set and generated set
From: From theory to experiment: transformer-based generation enables rapid discovery of novel reactions
Carbon–carbon double bond classification of reactant | Amount | Ratio (%) | ||
|---|---|---|---|---|
Training | Generated | Training | Generated | |
Ethylene | 141 | 9 | 1.57 | 0.40 |
Monosubstituted | 8300 | 2179 | 92.60 | 96.72 |
Disubstituted | 502 | 64 | 5.60 | 2.84 |
Trisubstituted | 20 | 1 | 0.23 | 0.04 |
Total | 8963 | 2253 | 100 | 100 |