Table 5 USPTO-50K data statistics.
From: G2Retro as a two-step graph generative models for retrosynthesis prediction
Dataset | Statistics | |
|---|---|---|
# Training reactions | 40,008 | |
# Validation reactions | 5001 | |
# Test reactions | 5007 | |
Training reactions | Average size of products | 26.0 |
| Â | Average size of larger reactants | 21.9 |
| Â | Average size of smaller reactants | 9.0 |
| Â | Average number of reactants | 1.7 |
Validation reactions | Average size of products | 25.9 |
| Â | Average size of larger reactants | 21.8 |
| Â | Average size of smaller reactants | 9.1 |
| Â | Average number of reactants | 1.7 |
Test reactions | Average size of products | 25.9 |
| Â | Average size of larger reactants | 21.7 |
| Â | Average size of smaller reactants | 9.2 |
| Â | Average number of reactants | 1.7 |
