Table 5 Accuracy of dissociation energies predicted by ASNN, RF and calculated by PM6 (against B3LYP-calculated BDEs) for different types of bonds a,b
From: A big data approach to the ultra-fast prediction of DFT-calculated bond energies
PM6 | RF | ASNN | ||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|
RMSD | Max Error | MAD | R 2 | RMSD | Max error | MAD | R 2 | RMSD | Max error | MAD | R 2 | |
C-C | 21.38 | 49.57 | 19.27 | 0.806 | 6.64 | 23.83 | 4.69 | 0.907 | 5.47 | 22.95 | 3.72 | 0.938 |
C-H | 18.06 | 35.48 | 17.15 | 0.869 | 3.77 | 19.79 | 2.34 | 0.942 | 3.68 | 22.64 | 2.20 | 0.944 |
C-N | 17.30 | 39.60 | 15.10 | 0.919 | 8.52 | 26.15 | 5.87 | 0.928 | 6.70 | 17.33 | 5.02 | 0.955 |
C-O | 13.97 | 24.54 | 12.45 | 0.969 | 6.73 | 21.10 | 4.96 | 0.971 | 5.42 | 16.67 | 3.87 | 0.979 |
C-S | 7.78 | 14.83 | 6.42 | 0.881 | 5.99 | 14.30 | 4.53 | 0.887 | 4.29 | 10.46 | 3.20 | 0.950 |
N-H | 12.04 | 20.45 | 11.03 | 0.799 | 8.39 | 37.07 | 5.47 | 0.576 | 8.31 | 34.99 | 5.19 | 0.586 |
O-H | 10.73 | 15.45 | 9.58 | 0.975 | 12.35 | 24.78 | 9.02 | 0.704 | 12.46 | 22.54 | 9.53 | 0.586 |
N-N | 13.06 | 22.99 | 10.21 | 0.779 | 13.03 | 21.95 | 12.14 | 0.514 | 10.10 | 15.12 | 8.47 | 0.736 |
N-O | 10.51 | 18.85 | 8.72 | 0.635 | 5.01 | 9.11 | 3.89 | 0.912 | 7.58 | 17.63 | 5.07 | 0.827 |
S-O | 25.90 | 26.04 | 25.90 | 1.000 | 0.69 | 0.78 | 0.69 | 1.000 | 1.94 | 2.01 | 1.94 | 1.000 |