Table 1 Random Forest prediction of bond dissociation energies with different selections of descriptors obtained in the out-of-bag (OOB) validation procedure over the training set a
From: A big data approach to the ultra-fast prediction of DFT-calculated bond energies
Atom types | No. of descriptors | RMSD | MAD | MaxError |
|---|---|---|---|---|
Connection Number | 3675 | 6.87 | 4.25 | 71.58 |
Connection Number (only point descriptors) | 112 | 7.50 | 4.77 | 79.55 |
Simple Element (Selection 1) | 615 | 8.90 | 5.41 | 82.53 |
Selection of connection number, element, and no-type (Selection 2) | 293 | 7.01 | 4.35 | 56.87 |