18-Mar-2024, 15:52:40
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GNN TRAINING AND PERFORMANCE
Best epoch: 110
Dataset Size = 500
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Training set
Set size = 300
R2 = 0.973
MAE = 0.085
RMSE = 0.111
Mean Bias Error = 0.008
Mean Absolute Percentage Error = 0.028
Error Standard Deviation = 0.110
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Validation set
Set size = 100
R2 = 0.949
MAE = 0.098
RMSE = 0.127
Mean Bias Error = -0.007
Mean Absolute Percentage Error = 0.032
Error Standard Deviation = 0.127
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Test set
Set size = 100
R2 = 0.946
MAE = 0.108
RMSE = 0.143
Mean Bias Error = -0.001
Mean Absolute Percentage Error = 0.035
Error Standard Deviation = 0.143
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OUTLIERS (TEST SET)
01) 277.vasp    Error: -0.46 eV    (index=60)
