18-Mar-2024, 15:53:19
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GNN TRAINING AND PERFORMANCE
Best epoch: 141
Dataset Size = 500
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Training set
Set size = 300
R2 = 0.959
MAE = 0.097
RMSE = 0.124
Mean Bias Error = 0.004
Mean Absolute Percentage Error = 0.032
Error Standard Deviation = 0.124
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Validation set
Set size = 100
R2 = 0.945
MAE = 0.106
RMSE = 0.144
Mean Bias Error = -0.002
Mean Absolute Percentage Error = 0.036
Error Standard Deviation = 0.144
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Test set
Set size = 100
R2 = 0.960
MAE = 0.113
RMSE = 0.143
Mean Bias Error = 0.012
Mean Absolute Percentage Error = 0.040
Error Standard Deviation = 0.143
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OUTLIERS (TEST SET)
01) 108.vasp    Error: 0.48 eV    (index=14)
