Table 5 The evaluation performance of compounds both inside domain (ID) and outside the domain (OD) in the test set at different \(Z\) and k values
From: A multitask GNN-based interpretable model for discovery of selective JAK inhibitors
| Â | R2 | MAE | RMSE | |||
|---|---|---|---|---|---|---|
ID | OD | ID | OD | ID | OD | |
k3 \(Z\)\0.25 | 0.79 | 0.72 | 0.36 | 0.48 | 0.51 | 0.63 |
k4 \(Z\)\0.25 | 0.79 | 0.76 | 0.36 | 0.44 | 0.51 | 0.59 |
k5 \(Z\)\0.25 | 0.79 | 0.74 | 0.36 | 0.44 | 0.50 | 0.59 |
k3 \(Z\)\0.2 | 0.79 | 0.73 | 0.37 | 0.45 | 0.51 | 0.59 |
k4 \(Z\)\0.2 | 0.79 | 0.74 | 0.36 | 0.45 | 0.51 | 0.59 |
k5 \(Z\)\0.2 | 0.79 | 0.75 | 0.36 | 0.44 | 0.51 | 0.59 |
k3 \(Z\)\0.15 | 0.79 | 0.70 | 0.37 | 0.45 | 0.51 | 0.57 |
k4 \(Z\)\0.15 | 0.78 | 0.76 | 0.37 | 0.45 | 0.51 | 0.58 |
k5 \(Z\)\0.15 | 0.79 | 0.75 | 0.36 | 0.44 | 0.51 | 0.58 |
k3 \(Z\)\0.1 | 0.78 | 0.74 | 0.37 | 0.44 | 0.52 | 0.57 |
k4 \(Z\)\0.1 | 0.78 | 0.77 | 0.37 | 0.44 | 0.52 | 0.57 |
k5 \(Z\)\0.1 | 0.79 | 0.75 | 0.37 | 0.45 | 0.51 | 0.59 |