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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