Property
|
No. of descriptors
|
Fivefold CV (75%)
|
Training (75%)
|
Test (25%)
|
---|
Q2
|
RMSE
|
Dataset
|
R2
|
RMSE
|
Dataset
|
R2
|
RMSEP
|
---|
AOH
|
13
|
0.85
|
1.14
|
516
|
0.85
|
1.12
|
176
|
0.83
|
1.23
|
BCF
|
10
|
0.84
|
0.55
|
469
|
0.85
|
0.53
|
157
|
0.83
|
0.64
|
BioHL
|
6
|
0.89
|
0.25
|
112
|
0.88
|
0.26
|
38
|
0.75
|
0.38
|
BP
|
13
|
0.93
|
22.46
|
4077
|
0.93
|
22.06
|
1358
|
0.93
|
22.08
|
HL
|
9
|
0.84
|
1.96
|
441
|
0.84
|
1.91
|
150
|
0.85
|
1.82
|
KM
|
12
|
0.83
|
0.49
|
405
|
0.82
|
0.5
|
136
|
0.73
|
0.62
|
KOA
|
2
|
0.95
|
0.69
|
202
|
0.95
|
0.65
|
68
|
0.96
|
0.68
|
KOC
|
12
|
0.81
|
0.55
|
545
|
0.81
|
0.54
|
184
|
0.71
|
0.61
|
LogP
|
9
|
0.86
|
0.69
|
10,537
|
0.86
|
0.67
|
3513
|
0.86
|
0.78
|
MP
|
16
|
0.74
|
50.20
|
6486
|
0.75
|
49.12
|
2167
|
0.74
|
52.27
|
VP
|
12
|
0.91
|
1.08
|
2034
|
0.91
|
1.08
|
679
|
0.92
|
1
|
WS
|
11
|
0.87
|
0.81
|
3158
|
0.87
|
0.82
|
1066
|
0.86
|
0.86
|
Property
|
Descriptor
|
BA
|
Sn–Sp
|
Dataset
|
BA
|
Sn–Sp
|
Dataset
|
BA
|
Sn–Sp
|
---|
RB
|
10
|
0.8
|
0.82–0.78
|
1197
|
0.8
|
0.82–0.79
|
411
|
0.79
|
0.81–0.77
|