18-Mar-2024, 16:16:35
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GNN TRAINING AND PERFORMANCE
Best epoch: 194
Dataset Size = 800
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Training set
Set size = 480
R2 = 0.970
MAE = 0.085
RMSE = 0.112
Mean Bias Error = -0.028
Mean Absolute Percentage Error = 0.029
Error Standard Deviation = 0.108
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Validation set
Set size = 160
R2 = 0.957
MAE = 0.097
RMSE = 0.125
Mean Bias Error = -0.008
Mean Absolute Percentage Error = 0.033
Error Standard Deviation = 0.125
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Test set
Set size = 160
R2 = 0.945
MAE = 0.105
RMSE = 0.138
Mean Bias Error = -0.009
Mean Absolute Percentage Error = 0.033
Error Standard Deviation = 0.137
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OUTLIERS (TEST SET)
01) 52.vasp    Error: -0.53 eV    (index=103)
02) 561.vasp    Error: 0.46 eV    (index=112)
