19-Mar-2024, 10:46:09
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GNN TRAINING AND PERFORMANCE
Best epoch: 139
Dataset Size = 1000
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Training set
Set size = 600
R2 = 0.967
MAE = 0.085
RMSE = 0.108
Mean Bias Error = 0.002
Mean Absolute Percentage Error = 0.028
Error Standard Deviation = 0.108
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Validation set
Set size = 200
R2 = 0.965
MAE = 0.094
RMSE = 0.126
Mean Bias Error = -0.006
Mean Absolute Percentage Error = 0.033
Error Standard Deviation = 0.126
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Test set
Set size = 200
R2 = 0.957
MAE = 0.101
RMSE = 0.130
Mean Bias Error = -0.009
Mean Absolute Percentage Error = 0.036
Error Standard Deviation = 0.130
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OUTLIERS (TEST SET)
01) 316.vasp    Error: 0.54 eV    (index=69)
