22-Mar-2024, 14:07:25
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GNN TRAINING AND PERFORMANCE
Best epoch: None
Dataset Size = 873
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Training set
Set size = 639
R2 = 0.971
MAE = 0.083
RMSE = 0.108
Mean Bias Error = 0.005
Mean Absolute Percentage Error = 0.029
Error Standard Deviation = 0.108
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Validation set
Set size = 213
R2 = 0.955
MAE = 0.091
RMSE = 0.127
Mean Bias Error = 0.022
Mean Absolute Percentage Error = 0.031
Error Standard Deviation = 0.125
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Test set
Set size = 21
R2 = 0.828
MAE = 0.611
RMSE = 0.817
Mean Bias Error = -0.338
Mean Absolute Percentage Error = 0.143
Error Standard Deviation = 0.744
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OUTLIERS (TEST SET)
01) 14.vasp    Error: -2.38 eV    (index=6)
