Skip to main content

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