18-Mar-2024, 15:20:19
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GNN TRAINING AND PERFORMANCE
Best epoch: 58
Dataset Size = 1065
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Training set
Set size = 639
R2 = 0.959
MAE = 0.098
RMSE = 0.127
Mean Bias Error = 0.007
Mean Absolute Percentage Error = 0.034
Error Standard Deviation = 0.127
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Validation set
Set size = 213
R2 = 0.941
MAE = 0.105
RMSE = 0.141
Mean Bias Error = -0.007
Mean Absolute Percentage Error = 0.035
Error Standard Deviation = 0.141
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Test set
Set size = 213
R2 = 0.954
MAE = 0.101
RMSE = 0.137
Mean Bias Error = -0.006
Mean Absolute Percentage Error = 0.034
Error Standard Deviation = 0.137
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OUTLIERS (TEST SET)
01) 277.vasp    Error: -0.61 eV    (index=60)
