18-Mar-2024, 15:56:14
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GNN TRAINING AND PERFORMANCE
Best epoch: 110
Dataset Size = 600
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Training set
Set size = 360
R2 = 0.966
MAE = 0.095
RMSE = 0.123
Mean Bias Error = 0.021
Mean Absolute Percentage Error = 0.033
Error Standard Deviation = 0.121
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Validation set
Set size = 120
R2 = 0.951
MAE = 0.107
RMSE = 0.144
Mean Bias Error = 0.012
Mean Absolute Percentage Error = 0.036
Error Standard Deviation = 0.144
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Test set
Set size = 120
R2 = 0.927
MAE = 0.126
RMSE = 0.168
Mean Bias Error = 0.011
Mean Absolute Percentage Error = 0.041
Error Standard Deviation = 0.167
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OUTLIERS (TEST SET)
01) 52.vasp    Error: -0.58 eV    (index=103)
02) 561.vasp    Error: 0.55 eV    (index=112)
