18-Mar-2024, 16:43:27
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GNN TRAINING AND PERFORMANCE
Best epoch: 77
Dataset Size = 900
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Training set
Set size = 540
R2 = 0.968
MAE = 0.088
RMSE = 0.112
Mean Bias Error = -0.004
Mean Absolute Percentage Error = 0.030
Error Standard Deviation = 0.112
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Validation set
Set size = 180
R2 = 0.949
MAE = 0.099
RMSE = 0.129
Mean Bias Error = 0.003
Mean Absolute Percentage Error = 0.032
Error Standard Deviation = 0.129
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Test set
Set size = 180
R2 = 0.961
MAE = 0.092
RMSE = 0.119
Mean Bias Error = 0.000
Mean Absolute Percentage Error = 0.031
Error Standard Deviation = 0.119
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OUTLIERS (TEST SET)
01) 536.vasp    Error: -0.42 eV    (index=117)
