19-Mar-2024, 11:19:36
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GNN TRAINING AND PERFORMANCE
Best epoch: 199
Dataset Size = 217
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Training set
Set size = 130
R2 = 0.966
MAE = 0.041
RMSE = 0.051
Mean Bias Error = -0.006
Mean Absolute Percentage Error = 0.018
Error Standard Deviation = 0.051
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Validation set
Set size = 43
R2 = 0.945
MAE = 0.039
RMSE = 0.049
Mean Bias Error = -0.003
Mean Absolute Percentage Error = 0.017
Error Standard Deviation = 0.049
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Test set
Set size = 44
R2 = 0.752
MAE = 0.078
RMSE = 0.193
Mean Bias Error = 0.034
Mean Absolute Percentage Error = 0.023
Error Standard Deviation = 0.190
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OUTLIERS (TEST SET)
01) 0.vasp    Error: 1.21 eV    (index=0)
