18-Mar-2024, 15:46:01
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GNN TRAINING AND PERFORMANCE
Best epoch: 115
Dataset Size = 400
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Training set
Set size = 240
R2 = 0.963
MAE = 0.097
RMSE = 0.127
Mean Bias Error = 0.017
Mean Absolute Percentage Error = 0.034
Error Standard Deviation = 0.126
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Validation set
Set size = 80
R2 = 0.941
MAE = 0.104
RMSE = 0.131
Mean Bias Error = -0.001
Mean Absolute Percentage Error = 0.034
Error Standard Deviation = 0.131
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Test set
Set size = 80
R2 = 0.951
MAE = 0.116
RMSE = 0.148
Mean Bias Error = -0.015
Mean Absolute Percentage Error = 0.039
Error Standard Deviation = 0.147
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OUTLIERS (TEST SET)
01) 286.vasp    Error: -0.49 eV    (index=49)
