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Errors in conformational energies. Values are the absolute errors in kJ/mol on the test set after subtracting off the mean energy of the ten conformations for each molecule.
| Small | Medium | Large | ||
|---|---|---|---|---|
| Small Ligands | Mean | 4.56 | 3.94 | 3.51 |
| Median | 2.50 | 2.06 | 1.69 | |
| Large Ligands | Mean | 7.09 | 6.47 | 5.69 |
| Median | 3.69 | 3.24 | 2.70 | |
| Peptides | Mean | 5.47 | 4.71 | 3.99 |
| Median | 3.96 | 3.37 | 2.94 | |
| Dimers | Mean | 9.68 | 9.89 | 9.86 |
| Median | 1.87 | 1.58 | 1.35 |
