18-Mar-2024, 16:20:26
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GNN TRAINING AND PERFORMANCE
Best epoch: 293
Dataset Size = 800
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Training set
Set size = 480
R2 = 0.968
MAE = 0.087
RMSE = 0.113
Mean Bias Error = 0.001
Mean Absolute Percentage Error = 0.029
Error Standard Deviation = 0.113
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Validation set
Set size = 160
R2 = 0.958
MAE = 0.094
RMSE = 0.126
Mean Bias Error = -0.002
Mean Absolute Percentage Error = 0.031
Error Standard Deviation = 0.126
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Test set
Set size = 160
R2 = 0.951
MAE = 0.108
RMSE = 0.140
Mean Bias Error = -0.009
Mean Absolute Percentage Error = 0.038
Error Standard Deviation = 0.140
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OUTLIERS (TEST SET)
01) 277.vasp    Error: -0.44 eV    (index=60)
