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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

  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