18-Mar-2024, 15:56:26
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GNN TRAINING AND PERFORMANCE
Best epoch: 38
Dataset Size = 600
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Training set
Set size = 360
R2 = 0.950
MAE = 0.110
RMSE = 0.144
Mean Bias Error = -0.007
Mean Absolute Percentage Error = 0.039
Error Standard Deviation = 0.144
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Validation set
Set size = 120
R2 = 0.960
MAE = 0.110
RMSE = 0.138
Mean Bias Error = -0.008
Mean Absolute Percentage Error = 0.040
Error Standard Deviation = 0.138
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Test set
Set size = 120
R2 = 0.923
MAE = 0.133
RMSE = 0.173
Mean Bias Error = -0.020
Mean Absolute Percentage Error = 0.044
Error Standard Deviation = 0.172
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OUTLIERS (TEST SET)
01) 52.vasp    Error: -0.63 eV    (index=103)
02) 561.vasp    Error: 0.54 eV    (index=112)
