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Comparison of Prediction Accuracies if Any of the Top 3 Predicted Solvents Match the Database Entrya
| reaction | kNN top 3 allowed | NN top 3 allowed | worst case scenario |
|---|---|---|---|
| Friedel–Crafts | 92.8 | 89.0 | 62.3 |
| Aldol addition | 94.5 | 92.1 | 71.5 |
| Claisen condensation | 98.0 | 98.7 | 94.5 |
| Diels–Alder | 93.9 | 93.5 | 80.5 |
| Wittig | 91.3 | 91.3 | 90.8 |
The worst case scenario is always predicting the 3 most common solvents from the training data. Values are in %.
