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Table 3 Random forest prediction of BDEs with descriptors encoding different spheres around the target bond

From: A big data approach to the ultra-fast prediction of DFT-calculated bond energies

Nr of spheres

No. of descriptors

RMSD

MAD

MaxError

1

31

11.97

7.91

121.82

2

60

7.95

5.22

56.00

3

94

7.21

4.59

55.62

4

129

7.10

4.46

59.41

5

165

7.04

4.38

60.22

6

201

7.00

4.33

57.67

7

240

7.01

4.32

57.33

8

278

7.01

4.34

57.59

9

316

7.03

4.35

57.41

10

354

7.04

4.35

57.20