19-Mar-2024, 10:42:03
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GNN TRAINING AND PERFORMANCE
Best epoch: 77
Dataset Size = 1000
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Training set
Set size = 600
R2 = 0.960
MAE = 0.097
RMSE = 0.126
Mean Bias Error = 0.029
Mean Absolute Percentage Error = 0.033
Error Standard Deviation = 0.122
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Validation set
Set size = 200
R2 = 0.951
MAE = 0.106
RMSE = 0.138
Mean Bias Error = 0.016
Mean Absolute Percentage Error = 0.036
Error Standard Deviation = 0.137
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Test set
Set size = 200
R2 = 0.941
MAE = 0.106
RMSE = 0.142
Mean Bias Error = 0.016
Mean Absolute Percentage Error = 0.035
Error Standard Deviation = 0.141
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OUTLIERS (TEST SET)
01) 52.vasp    Error: -0.64 eV    (index=103)
02) 561.vasp    Error: 0.47 eV    (index=112)
