. 2023 Jul 18;63(15):4545–4551. doi: 10.1021/acs.jcim.3c00135

Table 2. R², Validation MSE (KFold Loss), MAE, and MAPE for Each of the Machine Learning Models Used^a.

method	average R²	average KFold loss	average MAE	average MAPE
linear	0.330	0.605	7.251	87.822
SVM	0.650	0.305	5.309	51.381
DT	0.777	0.195	3.790	35.853
GBDT	0.864	0.117	2.882	26.544

MAE and MAPE were calculated once the data was converted back from a log value.

Table 2. R2, Validation MSE (KFold Loss), MAE, and MAPE for Each of the Machine Learning Models Useda.