18-Mar-2024, 16:17:40
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GNN TRAINING AND PERFORMANCE
Best epoch: 281
Dataset Size = 800
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Training set
Set size = 480
R2 = 0.969
MAE = 0.085
RMSE = 0.112
Mean Bias Error = -0.002
Mean Absolute Percentage Error = 0.029
Error Standard Deviation = 0.112
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Validation set
Set size = 160
R2 = 0.963
MAE = 0.093
RMSE = 0.119
Mean Bias Error = -0.000
Mean Absolute Percentage Error = 0.031
Error Standard Deviation = 0.119
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Test set
Set size = 160
R2 = 0.948
MAE = 0.102
RMSE = 0.134
Mean Bias Error = -0.000
Mean Absolute Percentage Error = 0.033
Error Standard Deviation = 0.134
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OUTLIERS (TEST SET)
01) 561.vasp    Error: 0.46 eV    (index=112)
