19-Mar-2024, 11:19:03
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GNN TRAINING AND PERFORMANCE
Best epoch: 120
Dataset Size = 217
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Training set
Set size = 129
R2 = 0.896
MAE = 0.055
RMSE = 0.090
Mean Bias Error = -0.011
Mean Absolute Percentage Error = 0.023
Error Standard Deviation = 0.090
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Validation set
Set size = 44
R2 = 0.841
MAE = 0.056
RMSE = 0.073
Mean Bias Error = 0.004
Mean Absolute Percentage Error = 0.025
Error Standard Deviation = 0.073
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Test set
Set size = 44
R2 = 0.906
MAE = 0.076
RMSE = 0.119
Mean Bias Error = 0.019
Mean Absolute Percentage Error = 0.030
Error Standard Deviation = 0.117
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OUTLIERS (TEST SET)
01) 0.vasp    Error: 0.57 eV    (index=0)
