22-Mar-2024, 14:07:27
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GNN TRAINING AND PERFORMANCE
Best epoch: None
Dataset Size = 873
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Training set
Set size = 639
R2 = 0.970
MAE = 0.084
RMSE = 0.107
Mean Bias Error = -0.006
Mean Absolute Percentage Error = 0.029
Error Standard Deviation = 0.107
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Validation set
Set size = 213
R2 = 0.955
MAE = 0.092
RMSE = 0.127
Mean Bias Error = 0.006
Mean Absolute Percentage Error = 0.031
Error Standard Deviation = 0.127
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Test set
Set size = 21
R2 = 0.785
MAE = 0.706
RMSE = 0.914
Mean Bias Error = -0.629
Mean Absolute Percentage Error = 0.162
Error Standard Deviation = 0.662
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OUTLIERS (TEST SET)
01) 14.vasp    Error: -2.04 eV    (index=6)
