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Statistics for the training set (177), the test set (176), and the 353-molecule set. RMSD: root-mean-squared deviation (in kcal/mol). UAVG: unsigned average error (in kcal/mol). CC: correlation coefficient.
| training | test | all | |
|---|---|---|---|
| RMSD | 1.27 | 1.34 | 1.30 |
| UAVG | 1.06 | 1.08 | 1.07 |
| CC | 93% | 91% | 92% |
