18-Mar-2024, 16:27:41
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GNN TRAINING AND PERFORMANCE
Best epoch: 181
Dataset Size = 800
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Training set
Set size = 480
R2 = 0.968
MAE = 0.088
RMSE = 0.115
Mean Bias Error = 0.006
Mean Absolute Percentage Error = 0.030
Error Standard Deviation = 0.114
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Validation set
Set size = 160
R2 = 0.947
MAE = 0.103
RMSE = 0.136
Mean Bias Error = 0.007
Mean Absolute Percentage Error = 0.034
Error Standard Deviation = 0.135
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Test set
Set size = 160
R2 = 0.962
MAE = 0.095
RMSE = 0.120
Mean Bias Error = 0.008
Mean Absolute Percentage Error = 0.032
Error Standard Deviation = 0.120
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OUTLIERS (TEST SET)
01) 536.vasp    Error: -0.41 eV    (index=117)
