18-Mar-2024, 15:45:06
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GNN TRAINING AND PERFORMANCE
Best epoch: 64
Dataset Size = 400
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Training set
Set size = 240
R2 = 0.951
MAE = 0.107
RMSE = 0.139
Mean Bias Error = 0.009
Mean Absolute Percentage Error = 0.037
Error Standard Deviation = 0.138
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Validation set
Set size = 80
R2 = 0.931
MAE = 0.124
RMSE = 0.166
Mean Bias Error = 0.005
Mean Absolute Percentage Error = 0.042
Error Standard Deviation = 0.166
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Test set
Set size = 80
R2 = 0.948
MAE = 0.119
RMSE = 0.151
Mean Bias Error = -0.022
Mean Absolute Percentage Error = 0.039
Error Standard Deviation = 0.150
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OUTLIERS (TEST SET)
01) 286.vasp    Error: -0.54 eV    (index=49)
