18-Mar-2024, 15:59:33
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GNN TRAINING AND PERFORMANCE
Best epoch: 48
Dataset Size = 600
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Training set
Set size = 360
R2 = 0.954
MAE = 0.106
RMSE = 0.136
Mean Bias Error = -0.029
Mean Absolute Percentage Error = 0.036
Error Standard Deviation = 0.133
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Validation set
Set size = 120
R2 = 0.925
MAE = 0.123
RMSE = 0.178
Mean Bias Error = -0.020
Mean Absolute Percentage Error = 0.045
Error Standard Deviation = 0.176
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Test set
Set size = 120
R2 = 0.951
MAE = 0.119
RMSE = 0.154
Mean Bias Error = -0.028
Mean Absolute Percentage Error = 0.043
Error Standard Deviation = 0.151
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OUTLIERS (TEST SET)
01) 365.vasp    Error: 0.68 eV    (index=68)
