19-Mar-2024, 11:22:34
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GNN TRAINING AND PERFORMANCE
Best epoch: 105
Dataset Size = 217
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Training set
Set size = 131
R2 = 0.958
MAE = 0.049
RMSE = 0.057
Mean Bias Error = 0.022
Mean Absolute Percentage Error = 0.022
Error Standard Deviation = 0.053
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Validation set
Set size = 43
R2 = 0.951
MAE = 0.044
RMSE = 0.051
Mean Bias Error = 0.005
Mean Absolute Percentage Error = 0.019
Error Standard Deviation = 0.051
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Test set
Set size = 43
R2 = 0.800
MAE = 0.072
RMSE = 0.167
Mean Bias Error = -0.015
Mean Absolute Percentage Error = 0.027
Error Standard Deviation = 0.166
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OUTLIERS (TEST SET)
01) 1.vasp    Error: -1.03 eV    (index=0)
