18-Mar-2024, 16:10:20
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GNN TRAINING AND PERFORMANCE
Best epoch: 171
Dataset Size = 700
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Training set
Set size = 420
R2 = 0.970
MAE = 0.085
RMSE = 0.111
Mean Bias Error = 0.013
Mean Absolute Percentage Error = 0.028
Error Standard Deviation = 0.110
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Validation set
Set size = 140
R2 = 0.966
MAE = 0.086
RMSE = 0.118
Mean Bias Error = -0.006
Mean Absolute Percentage Error = 0.029
Error Standard Deviation = 0.118
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Test set
Set size = 140
R2 = 0.938
MAE = 0.102
RMSE = 0.153
Mean Bias Error = 0.026
Mean Absolute Percentage Error = 0.036
Error Standard Deviation = 0.151
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OUTLIERS (TEST SET)
01) 121.vasp    Error: 0.56 eV    (index=21)
02) 163.vasp    Error: 0.97 eV    (index=28)
