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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
  1. a Results are in kcal/mol.