Table 3 Property prediction model performance on in-house data
From: Transformer-based molecular optimization beyond matched molecular pairs
| Â | LogD | Solubility | Clearance |
|---|---|---|---|
Train size | 186,575 | 197,988 | 155,652 |
Train RMSE | 0.295 | 0.489 | 0.271 |
Train NRMSE | 0.025 | 0.056 | 0.053 |
Train \(R^2\) | 0.942 | 0.775 | 0.760 |
Test size | 20,731 | 21,999 | 17,295 |
Test RMSE | 0.395 | 0.600 | 0.352 |
Test NRMSE | 0.038 | 0.076 | 0.091 |
Test \(R^2\) | 0.897 | 0.659 | 0.555 |