18-Mar-2024, 16:32:11
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GNN TRAINING AND PERFORMANCE
Best epoch: 128
Dataset Size = 900
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Training set
Set size = 540
R2 = 0.976
MAE = 0.076
RMSE = 0.099
Mean Bias Error = -0.015
Mean Absolute Percentage Error = 0.026
Error Standard Deviation = 0.098
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Validation set
Set size = 180
R2 = 0.958
MAE = 0.087
RMSE = 0.119
Mean Bias Error = 0.004
Mean Absolute Percentage Error = 0.029
Error Standard Deviation = 0.119
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Test set
Set size = 180
R2 = 0.956
MAE = 0.094
RMSE = 0.120
Mean Bias Error = -0.004
Mean Absolute Percentage Error = 0.030
Error Standard Deviation = 0.120
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OUTLIERS (TEST SET)
01) 52.vasp    Error: -0.42 eV    (index=103)
02) 561.vasp    Error: 0.44 eV    (index=112)
