Table 3.

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

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