18-Mar-2024, 15:53:43
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GNN TRAINING AND PERFORMANCE
Best epoch: 66
Dataset Size = 500
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Training set
Set size = 300
R2 = 0.957
MAE = 0.102
RMSE = 0.130
Mean Bias Error = 0.002
Mean Absolute Percentage Error = 0.034
Error Standard Deviation = 0.130
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Validation set
Set size = 100
R2 = 0.945
MAE = 0.103
RMSE = 0.131
Mean Bias Error = -0.005
Mean Absolute Percentage Error = 0.034
Error Standard Deviation = 0.131
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Test set
Set size = 100
R2 = 0.961
MAE = 0.107
RMSE = 0.141
Mean Bias Error = 0.007
Mean Absolute Percentage Error = 0.037
Error Standard Deviation = 0.140
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OUTLIERS (TEST SET)
01) 108.vasp    Error: 0.45 eV    (index=14)
