22-Mar-2024, 14:07:26
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GNN TRAINING AND PERFORMANCE
Best epoch: None
Dataset Size = 873
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Training set
Set size = 639
R2 = 0.959
MAE = 0.098
RMSE = 0.127
Mean Bias Error = 0.007
Mean Absolute Percentage Error = 0.034
Error Standard Deviation = 0.127
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Validation set
Set size = 213
R2 = 0.941
MAE = 0.105
RMSE = 0.141
Mean Bias Error = -0.007
Mean Absolute Percentage Error = 0.035
Error Standard Deviation = 0.141
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Test set
Set size = 21
R2 = 0.788
MAE = 0.671
RMSE = 0.907
Mean Bias Error = -0.510
Mean Absolute Percentage Error = 0.145
Error Standard Deviation = 0.750
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OUTLIERS (TEST SET)
01) 14.vasp    Error: -2.46 eV    (index=6)
