Table 4 Descriptors selected by random forest to predict bond dissociation energies
From: A big data approach to the ultra-fast prediction of DFT-calculated bond energies
Group of descriptors | Available | Selected |
|---|---|---|
CN point desc. | 56 | 39 |
Element pair desc. | 45 | 23 |
Aromatic fragment point desc. | 10 | 10 |
No-type pair desc. | 15 | 15 |
π Total number desc. | 3 | 3 |