Table 4 Distribution of Heck reactions in the training set and generated set
From: From theory to experiment: transformer-based generation enables rapid discovery of novel reactions
Classification of reaction type | Amount | Ratio (%) | ||
|---|---|---|---|---|
Training | Generated | Training | Generated | |
Intermolecular reaction | 8464 | 2213 | 94.4 | 98.2 |
Intramolecular reaction | 499 | 40 | 5.6 | 1.8 |
Total | 8963 | 2253 | 100 | 100 |