22-Mar-2024, 14:07:29
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GNN TRAINING AND PERFORMANCE
Best epoch: None
Dataset Size = 873
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Training set
Set size = 639
R2 = 0.972
MAE = 0.082
RMSE = 0.106
Mean Bias Error = 0.010
Mean Absolute Percentage Error = 0.029
Error Standard Deviation = 0.105
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Validation set
Set size = 213
R2 = 0.950
MAE = 0.101
RMSE = 0.131
Mean Bias Error = 0.016
Mean Absolute Percentage Error = 0.034
Error Standard Deviation = 0.130
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Test set
Set size = 21
R2 = 0.823
MAE = 0.635
RMSE = 0.828
Mean Bias Error = -0.460
Mean Absolute Percentage Error = 0.144
Error Standard Deviation = 0.689
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OUTLIERS (TEST SET)
01) 14.vasp    Error: -2.15 eV    (index=6)
