|
Number of compounds
|
3D7a,b
|
W2c,d
|
---|
R
|
R2
|
MSE
|
R
|
R2
|
MSE
|
---|
Training set
|
23
|
0.973
|
0.947
|
0.036
|
0.964
|
0.929
|
0.030
|
Validation set
|
5
|
0.979
|
0.959
|
0.051
|
0.892
|
0.797
|
0.290
|
Test set
|
5
|
0.959
|
0.920
|
0.254
|
0.901
|
0.813
|
0.740
|
- aAverage absolute deviation (AAD) for 3D7 model = 0.168
- bPercentage average absolute relative error (AARE%) for 3D7 model = 2.98%
- cAverage absolute deviation (AAD) for W2 model = 0.257
- dPercentage average absolute relative error (AARE%) for W2 model = 4.20%