18-Mar-2024, 16:23:36
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GNN TRAINING AND PERFORMANCE
Best epoch: 299
Dataset Size = 800
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Training set
Set size = 480
R2 = 0.970
MAE = 0.080
RMSE = 0.104
Mean Bias Error = -0.006
Mean Absolute Percentage Error = 0.027
Error Standard Deviation = 0.104
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Validation set
Set size = 160
R2 = 0.965
MAE = 0.091
RMSE = 0.117
Mean Bias Error = -0.004
Mean Absolute Percentage Error = 0.030
Error Standard Deviation = 0.116
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Test set
Set size = 160
R2 = 0.970
MAE = 0.088
RMSE = 0.119
Mean Bias Error = -0.009
Mean Absolute Percentage Error = 0.030
Error Standard Deviation = 0.118
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OUTLIERS (TEST SET)
01) 625.vasp    Error: -0.55 eV    (index=123)
