19-Mar-2024, 11:22:23
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GNN TRAINING AND PERFORMANCE
Best epoch: 51
Dataset Size = 217
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Training set
Set size = 130
R2 = 0.965
MAE = 0.045
RMSE = 0.055
Mean Bias Error = -0.013
Mean Absolute Percentage Error = 0.020
Error Standard Deviation = 0.054
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Validation set
Set size = 44
R2 = 0.914
MAE = 0.044
RMSE = 0.054
Mean Bias Error = -0.004
Mean Absolute Percentage Error = 0.020
Error Standard Deviation = 0.054
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Test set
Set size = 43
R2 = 0.697
MAE = 0.082
RMSE = 0.205
Mean Bias Error = -0.056
Mean Absolute Percentage Error = 0.030
Error Standard Deviation = 0.198
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OUTLIERS (TEST SET)
01) 1.vasp    Error: -1.29 eV    (index=0)
