18-Mar-2024, 15:47:54
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GNN TRAINING AND PERFORMANCE
Best epoch: 89
Dataset Size = 400
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Training set
Set size = 240
R2 = 0.954
MAE = 0.111
RMSE = 0.141
Mean Bias Error = 0.019
Mean Absolute Percentage Error = 0.039
Error Standard Deviation = 0.139
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Validation set
Set size = 80
R2 = 0.928
MAE = 0.119
RMSE = 0.145
Mean Bias Error = 0.010
Mean Absolute Percentage Error = 0.040
Error Standard Deviation = 0.145
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Test set
Set size = 80
R2 = 0.953
MAE = 0.111
RMSE = 0.144
Mean Bias Error = 0.022
Mean Absolute Percentage Error = 0.041
Error Standard Deviation = 0.142
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OUTLIERS (TEST SET)
01) 216.vasp    Error: 0.45 eV    (index=41)
