Table 2 Classification metrics are tabulated for Achem, \({A}^{| y-\hat{y}| /MA{D}_{y}}\), \({A}^{RMSE/{\sigma }_{y}}\), and Aarea
From: A general approach for determining applicability domain of machine learning models
Data | Mprop | Assessment | Baseline | AUC | AUC-Baseline | \({d}_{c}^{t}\) | Precision | Recall | F1 |
|---|---|---|---|---|---|---|---|---|---|
Diffusion | Â | Achem | 0.50 | 0.68 | 0.18 | 1.00 | 0.64 | 0.80 | 0.71 |
Steel Strength | Â | Achem | 0.50 | 0.99 | 0.49 | 1.00 | 1.00 | 0.98 | 0.99 |
Fluence | Â | Achem | 0.50 | 1.00 | 0.50 | 0.99 | 1.00 | 1.00 | 1.00 |
Cuprates | Â | Achem | 0.50 | 0.97 | 0.47 | 0.99 | 0.94 | 0.98 | 0.96 |
Iron-Based | Â | Achem | 0.50 | 0.84 | 0.34 | 0.97 | 0.58 | 0.98 | 0.73 |
Low-Tc | Â | Achem | 0.50 | 0.96 | 0.46 | 0.80 | 0.98 | 0.80 | 0.88 |
Diffusion | BNN | \({A}^{| y-\hat{y}| /MA{D}_{y}}\) | 0.53 | 0.90 | 0.37 | 1.00 | 0.85 | 0.86 | 0.86 |
Diffusion | BOLS | \({A}^{| y-\hat{y}| /MA{D}_{y}}\) | 0.59 | 0.93 | 0.34 | 0.99 | 0.95 | 0.83 | 0.88 |
Diffusion | BSVR | \({A}^{| y-\hat{y}| /MA{D}_{y}}\) | 0.48 | 0.96 | 0.48 | 1.00 | 0.88 | 0.98 | 0.93 |
Diffusion | RF | \({A}^{| y-\hat{y}| /MA{D}_{y}}\) | 0.57 | 0.95 | 0.38 | 1.00 | 0.96 | 0.89 | 0.92 |
Fluence | BNN | \({A}^{| y-\hat{y}| /MA{D}_{y}}\) | 0.65 | 0.92 | 0.26 | 1.00 | 0.88 | 0.91 | 0.89 |
Fluence | BOLS | \({A}^{| y-\hat{y}| /MA{D}_{y}}\) | 0.71 | 0.86 | 0.15 | 1.00 | 0.71 | 1.00 | 0.83 |
Fluence | BSVR | \({A}^{| y-\hat{y}| /MA{D}_{y}}\) | 0.63 | 0.86 | 0.23 | 1.00 | 0.80 | 0.82 | 0.81 |
Fluence | RF | \({A}^{| y-\hat{y}| /MA{D}_{y}}\) | 0.74 | 0.90 | 0.16 | 1.00 | 0.74 | 1.00 | 0.85 |
Friedman | BNN | \({A}^{| y-\hat{y}| /MA{D}_{y}}\) | 0.71 | 0.97 | 0.27 | 1.00 | 0.98 | 0.89 | 0.93 |
Friedman | BOLS | \({A}^{| y-\hat{y}| /MA{D}_{y}}\) | 0.75 | 0.96 | 0.21 | 1.00 | 0.94 | 0.89 | 0.91 |
Friedman | BSVR | \({A}^{| y-\hat{y}| /MA{D}_{y}}\) | 0.64 | 0.98 | 0.34 | 1.00 | 0.99 | 0.91 | 0.95 |
Friedman | RF | \({A}^{| y-\hat{y}| /MA{D}_{y}}\) | 0.73 | 0.95 | 0.22 | 1.00 | 0.93 | 0.86 | 0.89 |
Steel Strength | BNN | \({A}^{| y-\hat{y}| /MA{D}_{y}}\) | 0.49 | 0.68 | 0.19 | 1.00 | 0.64 | 0.80 | 0.71 |
Steel Strength | BOLS | \({A}^{| y-\hat{y}| /MA{D}_{y}}\) | 0.45 | 0.69 | 0.25 | 1.00 | 0.62 | 0.87 | 0.72 |
Steel Strength | BSVR | \({A}^{| y-\hat{y}| /MA{D}_{y}}\) | 0.49 | 0.62 | 0.13 | 1.00 | 0.49 | 1.00 | 0.66 |
Steel Strength | RF | \({A}^{| y-\hat{y}| /MA{D}_{y}}\) | 0.64 | 0.83 | 0.19 | 1.00 | 0.64 | 1.00 | 0.78 |
Superconductor | BNN | \({A}^{| y-\hat{y}| /MA{D}_{y}}\) | 0.57 | 0.74 | 0.18 | 1.00 | 0.57 | 1.00 | 0.72 |
Superconductor | BOLS | \({A}^{| y-\hat{y}| /MA{D}_{y}}\) | 0.43 | 0.61 | 0.19 | 0.99 | 0.61 | 0.68 | 0.65 |
Superconductor | BSVR | \({A}^{| y-\hat{y}| /MA{D}_{y}}\) | 0.62 | 0.70 | 0.08 | 1.00 | 0.62 | 1.00 | 0.77 |
Superconductor | RF | \({A}^{| y-\hat{y}| /MA{D}_{y}}\) | 0.62 | 0.79 | 0.17 | 1.00 | 0.62 | 1.00 | 0.77 |
Diffusion | BNN | \({A}^{RMSE/{\sigma }_{y}}\) | 0.47 | 1.00 | 0.53 | 0.96 | 1.00 | 1.00 | 1.00 |
Diffusion | BOLS | \({A}^{RMSE/{\sigma }_{y}}\) | 0.53 | 1.00 | 0.47 | 1.00 | 1.00 | 1.00 | 1.00 |
Diffusion | BSVR | \({A}^{RMSE/{\sigma }_{y}}\) | 0.53 | 1.00 | 0.47 | 1.00 | 1.00 | 1.00 | 1.00 |
Diffusion | RF | \({A}^{RMSE/{\sigma }_{y}}\) | 0.53 | 1.00 | 0.47 | 1.00 | 1.00 | 1.00 | 1.00 |
Fluence | BNN | \({A}^{RMSE/{\sigma }_{y}}\) | 0.64 | 1.00 | 0.36 | 1.00 | 1.00 | 1.00 | 1.00 |
Fluence | BOLS | \({A}^{RMSE/{\sigma }_{y}}\) | 0.57 | 0.99 | 0.41 | 1.00 | 0.89 | 1.00 | 0.94 |
Fluence | BSVR | \({A}^{RMSE/{\sigma }_{y}}\) | 0.43 | 1.00 | 0.57 | 0.91 | 1.00 | 1.00 | 1.00 |
Fluence | RF | \({A}^{RMSE/{\sigma }_{y}}\) | 0.64 | 1.00 | 0.36 | 1.00 | 1.00 | 1.00 | 1.00 |
Friedman | BNN | \({A}^{RMSE/{\sigma }_{y}}\) | 0.65 | 1.00 | 0.35 | 1.00 | 1.00 | 1.00 | 1.00 |
Friedman | BOLS | \({A}^{RMSE/{\sigma }_{y}}\) | 0.71 | 1.00 | 0.29 | 1.00 | 1.00 | 1.00 | 1.00 |
Friedman | BSVR | \({A}^{RMSE/{\sigma }_{y}}\) | 0.62 | 1.00 | 0.38 | 1.00 | 1.00 | 1.00 | 1.00 |
Friedman | RF | \({A}^{RMSE/{\sigma }_{y}}\) | 0.67 | 1.00 | 0.33 | 1.00 | 1.00 | 1.00 | 1.00 |
Steel Strength | BNN | \({A}^{RMSE/{\sigma }_{y}}\) | 0.47 | 1.00 | 0.53 | 0.88 | 1.00 | 1.00 | 1.00 |
Steel Strength | BOLS | \({A}^{RMSE/{\sigma }_{y}}\) | 0.36 | 0.96 | 0.61 | 0.78 | 0.83 | 1.00 | 0.91 |
Steel Strength | BSVR | \({A}^{RMSE/{\sigma }_{y}}\) | 0.20 | 1.00 | 0.80 | 0.43 | 1.00 | 1.00 | 1.00 |
Steel Strength | RF | \({A}^{RMSE/{\sigma }_{y}}\) | 0.47 | 1.00 | 0.53 | 0.85 | 1.00 | 1.00 | 1.00 |
Superconductor | BNN | \({A}^{RMSE/{\sigma }_{y}}\) | 0.36 | 1.00 | 0.64 | 0.97 | 1.00 | 1.00 | 1.00 |
Superconductor | BOLS | \({A}^{RMSE/{\sigma }_{y}}\) | 0.36 | 1.00 | 0.64 | 0.97 | 1.00 | 1.00 | 1.00 |
Superconductor | BSVR | \({A}^{RMSE/{\sigma }_{y}}\) | 0.54 | 0.85 | 0.31 | 0.97 | 1.00 | 0.67 | 0.80 |
Superconductor | RF | \({A}^{RMSE/{\sigma }_{y}}\) | 0.45 | 0.78 | 0.34 | 0.93 | 1.00 | 0.61 | 0.76 |
Diffusion | BNN | Aarea | 0.06 | 0.31 | 0.25 | 0.31 | 0.50 | 1.00 | 0.67 |
Diffusion | BOLS | Aarea | 0.53 | 0.50 | -0.03 | 1.00 | 0.53 | 1.00 | 0.69 |
Diffusion | BSVR | Aarea | 0.18 | 1.00 | 0.82 | 0.46 | 1.00 | 1.00 | 1.00 |
Diffusion | RF | Aarea | 0.18 | 1.00 | 0.82 | 0.46 | 1.00 | 1.00 | 1.00 |
Fluence | BNN | Aarea | 0.43 | 1.00 | 0.57 | 0.92 | 1.00 | 1.00 | 1.00 |
Fluence | BOLS | Aarea | 0.29 | 0.43 | 0.14 | 0.97 | 0.57 | 1.00 | 0.73 |
Fluence | BSVR | Aarea | 0.43 | 1.00 | 0.57 | 0.91 | 1.00 | 1.00 | 1.00 |
Fluence | RF | Aarea | 0.43 | 1.00 | 0.57 | 0.92 | 1.00 | 1.00 | 1.00 |
Friedman | BNN | Aarea | 0.21 | 0.30 | 0.09 | 0.98 | 0.43 | 1.00 | 0.60 |
Friedman | BOLS | Aarea | 0.00 | 0.00 | 0.00 | − ∞ | 0.00 | 0.00 | 0.00 |
Friedman | BSVR | Aarea | 0.23 | 1.00 | 0.77 | 0.34 | 1.00 | 1.00 | 1.00 |
Friedman | RF | Aarea | 0.29 | 1.00 | 0.71 | 0.65 | 1.00 | 1.00 | 1.00 |
Steel Strength | BNN | Aarea | 0.13 | 0.13 | -0.01 | 0.99 | 0.22 | 1.00 | 0.36 |
Steel Strength | BOLS | Aarea | 0.14 | 0.29 | 0.15 | 0.78 | 0.33 | 1.00 | 0.50 |
Steel Strength | BSVR | Aarea | 0.07 | 0.31 | 0.24 | 0.30 | 0.50 | 1.00 | 0.67 |
Steel Strength | RF | Aarea | 0.33 | 1.00 | 0.67 | 0.65 | 1.00 | 1.00 | 1.00 |
Superconductor | BNN | Aarea | 0.18 | 0.32 | 0.14 | 0.99 | 0.40 | 1.00 | 0.57 |
Superconductor | BOLS | Aarea | 0.27 | 0.90 | 0.63 | 0.97 | 0.75 | 1.00 | 0.86 |
Superconductor | BSVR | Aarea | 0.09 | 0.31 | 0.22 | 0.56 | 0.50 | 1.00 | 0.67 |
Superconductor | RF | Aarea | 0.27 | 1.00 | 0.73 | 0.93 | 1.00 | 1.00 | 1.00 |
