18-Mar-2024, 15:41:22
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GNN TRAINING AND PERFORMANCE
Best epoch: 73
Dataset Size = 300
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Training set
Set size = 180
R2 = 0.948
MAE = 0.114
RMSE = 0.150
Mean Bias Error = -0.031
Mean Absolute Percentage Error = 0.040
Error Standard Deviation = 0.147
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Validation set
Set size = 60
R2 = 0.870
MAE = 0.152
RMSE = 0.198
Mean Bias Error = -0.021
Mean Absolute Percentage Error = 0.055
Error Standard Deviation = 0.197
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Test set
Set size = 60
R2 = 0.839
MAE = 0.146
RMSE = 0.262
Mean Bias Error = -0.090
Mean Absolute Percentage Error = 0.045
Error Standard Deviation = 0.246
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OUTLIERS (TEST SET)
01) 286.vasp    Error: -1.48 eV    (index=49)
