18-Mar-2024, 16:35:32
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GNN TRAINING AND PERFORMANCE
Best epoch: 241
Dataset Size = 900
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Training set
Set size = 540
R2 = 0.972
MAE = 0.079
RMSE = 0.104
Mean Bias Error = -0.009
Mean Absolute Percentage Error = 0.026
Error Standard Deviation = 0.103
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Validation set
Set size = 180
R2 = 0.957
MAE = 0.090
RMSE = 0.121
Mean Bias Error = 0.001
Mean Absolute Percentage Error = 0.031
Error Standard Deviation = 0.121
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Test set
Set size = 180
R2 = 0.963
MAE = 0.091
RMSE = 0.118
Mean Bias Error = -0.013
Mean Absolute Percentage Error = 0.031
Error Standard Deviation = 0.117
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OUTLIERS (TEST SET)
01) 192.vasp    Error: -0.44 eV    (index=40)
