18-Mar-2024, 15:54:44
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GNN TRAINING AND PERFORMANCE
Best epoch: 129
Dataset Size = 500
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Training set
Set size = 300
R2 = 0.967
MAE = 0.093
RMSE = 0.121
Mean Bias Error = -0.006
Mean Absolute Percentage Error = 0.032
Error Standard Deviation = 0.121
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Validation set
Set size = 100
R2 = 0.953
MAE = 0.098
RMSE = 0.122
Mean Bias Error = -0.008
Mean Absolute Percentage Error = 0.034
Error Standard Deviation = 0.122
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Test set
Set size = 100
R2 = 0.919
MAE = 0.113
RMSE = 0.180
Mean Bias Error = 0.007
Mean Absolute Percentage Error = 0.040
Error Standard Deviation = 0.179
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OUTLIERS (TEST SET)
01) 163.vasp    Error: 1.10 eV    (index=28)
