Table 1 Conventional ML for predicting the catalytic activity of OPSs in CAa
From: Transfer learning across different photocatalytic organic reactions
Entry | Model | Descriptor set | Avg R2 | Max R2 | Std R2 |
|---|---|---|---|---|---|
1 | RF | RDKit | 0.19 | 0.50 | 0.23 |
2 | RF | MK | 0.12 | 0.45 | 0.24 |
3 | RF | Mordred | 0.19 | 0.46 | 0.22 |
4 | RF | MF | 0.22 | 0.54 | 0.20 |
5 | RF | RDKit_pca | 0.16 | 0.46 | 0.20 |
6 | RF | MK_pca | 0.15 | 0.43 | 0.21 |
7 | RF | Mordred_pca | 0.10 | 0.38 | 0.21 |
8 | RF | MF_pca | 0.22 | 0.50 | 0.19 |
9 | RF | DFT | 0.27 | 0.55 | 0.15 |
10 | RF | DFT+RDKit_pca | 0.23 | 0.50 | 0.18 |
11 | Lasso | DFT | 0.09 | 0.24 | 0.12 |
12 | SVM | DFT | –0.11 | 0.53 | 0.31 |
13 | XGB | DFT | 0.05 | 0.52 | 0.44 |
