18-Mar-2024, 16:30:18
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GNN TRAINING AND PERFORMANCE
Best epoch: 175
Dataset Size = 900
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Training set
Set size = 540
R2 = 0.967
MAE = 0.087
RMSE = 0.114
Mean Bias Error = 0.010
Mean Absolute Percentage Error = 0.030
Error Standard Deviation = 0.114
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Validation set
Set size = 180
R2 = 0.955
MAE = 0.100
RMSE = 0.130
Mean Bias Error = -0.001
Mean Absolute Percentage Error = 0.034
Error Standard Deviation = 0.130
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Test set
Set size = 180
R2 = 0.946
MAE = 0.101
RMSE = 0.133
Mean Bias Error = 0.011
Mean Absolute Percentage Error = 0.033
Error Standard Deviation = 0.132
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OUTLIERS (TEST SET)
01) 52.vasp    Error: -0.44 eV    (index=103)
02) 561.vasp    Error: 0.46 eV    (index=112)
