19-Mar-2024, 11:19:18
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GNN TRAINING AND PERFORMANCE
Best epoch: 150
Dataset Size = 217
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Training set
Set size = 130
R2 = 0.962
MAE = 0.043
RMSE = 0.053
Mean Bias Error = 0.015
Mean Absolute Percentage Error = 0.019
Error Standard Deviation = 0.051
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Validation set
Set size = 43
R2 = 0.949
MAE = 0.042
RMSE = 0.051
Mean Bias Error = -0.001
Mean Absolute Percentage Error = 0.018
Error Standard Deviation = 0.051
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Test set
Set size = 44
R2 = 0.946
MAE = 0.066
RMSE = 0.090
Mean Bias Error = 0.031
Mean Absolute Percentage Error = 0.027
Error Standard Deviation = 0.084
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OUTLIERS (TEST SET)
01) 0.vasp    Error: 0.36 eV    (index=0)
