Table 5 Performances of machine learning algorithms for the uncommon solvents in the validation subset
From: Prediction of small-molecule compound solubility in organic solvents by machine learning algorithms
Algorithm | Uncommon solvents | ||
|---|---|---|---|
MAE | MSE | R2 | |
PLS | 0.5210 | 0.5638 | 0.4745 |
Ridge regression | 0.5144 | 0.5574 | 0.4805 |
kNN | 0.2780 | 0.3042 | 0.7165 |
DT | 0.2792 | 0.2065 | 0.8075 |
ET | 0.3128 | 0.2827 | 0.7365 |
RF | 0.2568 | 0.2376 | 0.7785 |
SVM | 0.2348 | 0.3139 | 0.7075 |
DNN | 0.1945 | 0.1271 | 0.8815 |
lightGBM | 0.2263 | 0.1796 | 0.8326 |