Table 3.
Selection of functional groups detected by Checkmol with their corresponding number of molecules in PC9 and QM9 datasets and MAE in generalization conditions
| Selection | Functional group classes | PC9 data | QM9 data | ||
|---|---|---|---|---|---|
| Occurrences | QM9 model | Occurrences | PC9 model | ||
| CF and NN bonds | Azide | 358 | 11.5 | 0 | – |
| Azo compound | 272 | 5.3 | 10 | 4.1 | |
| Acyl fluoride | 105 | 6.4 | 0 | – | |
| Aryl fluoride | 936 | 9.4 | 1562 | 4.1 | |
| Alkyl fluoride | 4576 | 6.8 | 52 | 4.3 | |
| Abundant in QM9 | Carbonitrile | 4624 | 5.4 | 10315 | 4.7 |
| Secondary alcohol | 6282 | 6.2 | 10668 | 4.3 | |
| Trialkylamine | 3301 | 6.4 | 10687 | 4.2 | |
| Alkyne | 3906 | 6.1 | 10873 | 4.5 | |
| Tertiary amine | 3388 | 6.4 | 11057 | 4.2 | |
| Aromatic compound | 12728 | 8.2 | 15863 | 4.3 | |
| Dialkyl ether | 9275 | 6.2 | 24012 | 4.3 | |
| Heterocyclic compound | 42665 | 7.0 | 61904 | 4.3 | |
| QM9 model focus | Hydroperoxide | 717 | 45.4 | 0 | – |
| Diaryl ether | 22 | 39.1 | 0 | – | |
| Peroxide | 430 | 32.7 | 0 | – | |
| Diarylamine | 11 | 32.6 | 0 | – | |
| Carbamic acid halide | 16 | 24.4 | 0 | – | |
| Nitrite | 1 | 22.7 | 0 | – | |
| Hydroxamic acid | 46 | 19.4 | 0 | – | |
| Nitroso compound | 48 | 17.0 | 0 | – | |
| Hydroxylamine | 805 | 16.2 | 13 | 3.4 | |
| Hemiacetal | 819 | 2.8 | 0 | – | |
| PC9 model focus | Enol ether | 1977 | 4.4 | 2 | 16.0 |
| Amide acetal | 59 | 14.2 | 28 | 7.1 | |
| Carboxylci acid | 4213 | 6.6 | 106 | 6.2 | |
| Hemiaminal | 3034 | 6.5 | 207 | 6.0 | |
| Acyl cyanide | 67 | 4.0 | 281 | 6.0 | |
The selection italic CF and NN interactions, the most prominent groups in QM9, the largest MAE of the model trained on QM9 and the largest MAE of the model trained on PC9