22-Mar-2024, 14:07:28
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GNN TRAINING AND PERFORMANCE
Best epoch: None
Dataset Size = 873
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Training set
Set size = 639
R2 = 0.964
MAE = 0.088
RMSE = 0.116
Mean Bias Error = 0.009
Mean Absolute Percentage Error = 0.029
Error Standard Deviation = 0.115
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Validation set
Set size = 213
R2 = 0.949
MAE = 0.102
RMSE = 0.132
Mean Bias Error = 0.005
Mean Absolute Percentage Error = 0.033
Error Standard Deviation = 0.132
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Test set
Set size = 21
R2 = 0.750
MAE = 0.734
RMSE = 0.984
Mean Bias Error = -0.595
Mean Absolute Percentage Error = 0.156
Error Standard Deviation = 0.784
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OUTLIERS (TEST SET)
01) 14.vasp    Error: -2.49 eV    (index=6)
