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Prediction mean absolute error (MAE) for three conformer-related properties.
| Model | G (kcal/mol) | E (kcal/mol) | In(unique conformers) |
|---|---|---|---|
| Random Forest | 0.406 | 0.166 | 0.763 |
| KRR | 0.289 | 0.131 | 0.484 |
| FFNN | 0.274 | 0.119 | 0.455 |
| ChemProp | 0.225 | 0.110 | 0.380 |
| SchNetFeatures | 0.203 | 0.113 | 0.363 |
Models were trained and tested on the AICures drug dataset.
