18-Mar-2024, 16:05:34
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GNN TRAINING AND PERFORMANCE
Best epoch: 115
Dataset Size = 700
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Training set
Set size = 420
R2 = 0.962
MAE = 0.092
RMSE = 0.121
Mean Bias Error = 0.000
Mean Absolute Percentage Error = 0.030
Error Standard Deviation = 0.121
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Validation set
Set size = 140
R2 = 0.961
MAE = 0.101
RMSE = 0.134
Mean Bias Error = -0.004
Mean Absolute Percentage Error = 0.035
Error Standard Deviation = 0.134
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Test set
Set size = 140
R2 = 0.954
MAE = 0.105
RMSE = 0.139
Mean Bias Error = -0.015
Mean Absolute Percentage Error = 0.037
Error Standard Deviation = 0.138
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OUTLIERS (TEST SET)
01) 192.vasp    Error: -0.44 eV    (index=40)
