22-Mar-2024, 14:07:32
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GNN TRAINING AND PERFORMANCE
Best epoch: None
Dataset Size = 873
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Training set
Set size = 639
R2 = 0.977
MAE = 0.072
RMSE = 0.093
Mean Bias Error = -0.002
Mean Absolute Percentage Error = 0.024
Error Standard Deviation = 0.093
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Validation set
Set size = 213
R2 = 0.969
MAE = 0.086
RMSE = 0.120
Mean Bias Error = -0.012
Mean Absolute Percentage Error = 0.029
Error Standard Deviation = 0.120
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Test set
Set size = 21
R2 = 0.698
MAE = 0.846
RMSE = 1.082
Mean Bias Error = -0.437
Mean Absolute Percentage Error = 0.196
Error Standard Deviation = 0.990
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OUTLIERS (TEST SET)
01) 14.vasp    Error: -3.06 eV    (index=6)
