18-Mar-2024, 15:48:42
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GNN TRAINING AND PERFORMANCE
Best epoch: 54
Dataset Size = 400
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Training set
Set size = 240
R2 = 0.945
MAE = 0.110
RMSE = 0.144
Mean Bias Error = -0.002
Mean Absolute Percentage Error = 0.037
Error Standard Deviation = 0.144
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Validation set
Set size = 80
R2 = 0.945
MAE = 0.122
RMSE = 0.155
Mean Bias Error = 0.011
Mean Absolute Percentage Error = 0.042
Error Standard Deviation = 0.155
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Test set
Set size = 80
R2 = 0.902
MAE = 0.139
RMSE = 0.207
Mean Bias Error = 0.011
Mean Absolute Percentage Error = 0.053
Error Standard Deviation = 0.207
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OUTLIERS (TEST SET)
01) 121.vasp    Error: 0.74 eV    (index=21)
02) 163.vasp    Error: 0.97 eV    (index=28)
