18-Mar-2024, 16:15:07
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GNN TRAINING AND PERFORMANCE
Best epoch: 211
Dataset Size = 800
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Training set
Set size = 480
R2 = 0.975
MAE = 0.080
RMSE = 0.100
Mean Bias Error = 0.020
Mean Absolute Percentage Error = 0.026
Error Standard Deviation = 0.098
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Validation set
Set size = 160
R2 = 0.960
MAE = 0.094
RMSE = 0.126
Mean Bias Error = 0.006
Mean Absolute Percentage Error = 0.033
Error Standard Deviation = 0.126
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Test set
Set size = 160
R2 = 0.954
MAE = 0.099
RMSE = 0.126
Mean Bias Error = 0.030
Mean Absolute Percentage Error = 0.032
Error Standard Deviation = 0.122
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OUTLIERS (TEST SET)
01) 561.vasp    Error: 0.45 eV    (index=112)
