19-Mar-2024, 11:20:30
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GNN TRAINING AND PERFORMANCE
Best epoch: 49
Dataset Size = 217
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Training set
Set size = 130
R2 = 0.951
MAE = 0.053
RMSE = 0.065
Mean Bias Error = 0.034
Mean Absolute Percentage Error = 0.024
Error Standard Deviation = 0.055
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Validation set
Set size = 43
R2 = 0.718
MAE = 0.072
RMSE = 0.198
Mean Bias Error = -0.007
Mean Absolute Percentage Error = 0.026
Error Standard Deviation = 0.198
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Test set
Set size = 44
R2 = 0.854
MAE = 0.058
RMSE = 0.070
Mean Bias Error = 0.043
Mean Absolute Percentage Error = 0.027
Error Standard Deviation = 0.055
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OUTLIERS (TEST SET)
01) 89.vasp    Error: 0.21 eV    (index=38)
