19-Mar-2024, 11:22:16
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GNN TRAINING AND PERFORMANCE
Best epoch: 83
Dataset Size = 217
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Training set
Set size = 130
R2 = 0.948
MAE = 0.041
RMSE = 0.048
Mean Bias Error = -0.004
Mean Absolute Percentage Error = 0.018
Error Standard Deviation = 0.048
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Validation set
Set size = 44
R2 = 0.976
MAE = 0.052
RMSE = 0.060
Mean Bias Error = -0.006
Mean Absolute Percentage Error = 0.024
Error Standard Deviation = 0.060
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Test set
Set size = 43
R2 = 0.774
MAE = 0.077
RMSE = 0.177
Mean Bias Error = -0.043
Mean Absolute Percentage Error = 0.029
Error Standard Deviation = 0.172
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OUTLIERS (TEST SET)
01) 1.vasp    Error: -1.10 eV    (index=0)
