18-Mar-2024, 15:53:55
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GNN TRAINING AND PERFORMANCE
Best epoch: 43
Dataset Size = 500
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Training set
Set size = 300
R2 = 0.951
MAE = 0.110
RMSE = 0.141
Mean Bias Error = 0.028
Mean Absolute Percentage Error = 0.039
Error Standard Deviation = 0.138
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Validation set
Set size = 100
R2 = 0.949
MAE = 0.115
RMSE = 0.145
Mean Bias Error = 0.016
Mean Absolute Percentage Error = 0.037
Error Standard Deviation = 0.144
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Test set
Set size = 100
R2 = 0.915
MAE = 0.128
RMSE = 0.184
Mean Bias Error = 0.032
Mean Absolute Percentage Error = 0.046
Error Standard Deviation = 0.181
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OUTLIERS (TEST SET)
01) 121.vasp    Error: 0.67 eV    (index=21)
02) 163.vasp    Error: 0.90 eV    (index=28)
