18-Mar-2024, 15:55:47
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GNN TRAINING AND PERFORMANCE
Best epoch: 44
Dataset Size = 500
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Training set
Set size = 300
R2 = 0.950
MAE = 0.114
RMSE = 0.148
Mean Bias Error = -0.041
Mean Absolute Percentage Error = 0.039
Error Standard Deviation = 0.142
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Validation set
Set size = 100
R2 = 0.920
MAE = 0.125
RMSE = 0.179
Mean Bias Error = -0.030
Mean Absolute Percentage Error = 0.044
Error Standard Deviation = 0.176
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Test set
Set size = 100
R2 = 0.942
MAE = 0.108
RMSE = 0.135
Mean Bias Error = -0.041
Mean Absolute Percentage Error = 0.037
Error Standard Deviation = 0.129
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OUTLIERS (TEST SET)
01) 1048.vasp    Error: 0.39 eV    (index=9)
