18-Mar-2024, 15:16:42
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GNN TRAINING AND PERFORMANCE
Best epoch: 108
Dataset Size = 1065
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Training set
Set size = 639
R2 = 0.964
MAE = 0.091
RMSE = 0.118
Mean Bias Error = 0.007
Mean Absolute Percentage Error = 0.032
Error Standard Deviation = 0.118
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Validation set
Set size = 213
R2 = 0.956
MAE = 0.101
RMSE = 0.134
Mean Bias Error = -0.004
Mean Absolute Percentage Error = 0.035
Error Standard Deviation = 0.134
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Test set
Set size = 213
R2 = 0.944
MAE = 0.102
RMSE = 0.138
Mean Bias Error = -0.001
Mean Absolute Percentage Error = 0.034
Error Standard Deviation = 0.138
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OUTLIERS (TEST SET)
01) 52.vasp    Error: -0.71 eV    (index=103)
02) 561.vasp    Error: 0.43 eV    (index=112)
