22-Mar-2024, 14:07:28
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GNN TRAINING AND PERFORMANCE
Best epoch: None
Dataset Size = 873
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Training set
Set size = 639
R2 = 0.961
MAE = 0.091
RMSE = 0.117
Mean Bias Error = 0.011
Mean Absolute Percentage Error = 0.031
Error Standard Deviation = 0.116
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Validation set
Set size = 213
R2 = 0.964
MAE = 0.093
RMSE = 0.121
Mean Bias Error = -0.003
Mean Absolute Percentage Error = 0.032
Error Standard Deviation = 0.121
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Test set
Set size = 21
R2 = 0.708
MAE = 0.815
RMSE = 1.064
Mean Bias Error = -0.700
Mean Absolute Percentage Error = 0.177
Error Standard Deviation = 0.801
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OUTLIERS (TEST SET)
01) 14.vasp    Error: -2.57 eV    (index=6)
