18-Mar-2024, 15:38:59
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GNN TRAINING AND PERFORMANCE
Best epoch: 82
Dataset Size = 200
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Training set
Set size = 120
R2 = 0.956
MAE = 0.105
RMSE = 0.138
Mean Bias Error = 0.010
Mean Absolute Percentage Error = 0.037
Error Standard Deviation = 0.138
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Validation set
Set size = 40
R2 = 0.847
MAE = 0.141
RMSE = 0.180
Mean Bias Error = -0.017
Mean Absolute Percentage Error = 0.045
Error Standard Deviation = 0.179
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Test set
Set size = 40
R2 = 0.884
MAE = 0.125
RMSE = 0.162
Mean Bias Error = -0.057
Mean Absolute Percentage Error = 0.040
Error Standard Deviation = 0.151
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OUTLIERS (TEST SET)
01) 126.vasp    Error: -0.52 eV    (index=14)
