22-Mar-2024, 14:07:31
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GNN TRAINING AND PERFORMANCE
Best epoch: None
Dataset Size = 873
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Training set
Set size = 639
R2 = 0.968
MAE = 0.089
RMSE = 0.115
Mean Bias Error = -0.002
Mean Absolute Percentage Error = 0.030
Error Standard Deviation = 0.115
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Validation set
Set size = 213
R2 = 0.947
MAE = 0.102
RMSE = 0.135
Mean Bias Error = -0.004
Mean Absolute Percentage Error = 0.033
Error Standard Deviation = 0.135
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Test set
Set size = 21
R2 = 0.729
MAE = 0.788
RMSE = 1.024
Mean Bias Error = -0.550
Mean Absolute Percentage Error = 0.176
Error Standard Deviation = 0.864
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OUTLIERS (TEST SET)
01) 14.vasp    Error: -2.79 eV    (index=6)
