18-Mar-2024, 15:47:11
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GNN TRAINING AND PERFORMANCE
Best epoch: 87
Dataset Size = 400
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Training set
Set size = 240
R2 = 0.932
MAE = 0.122
RMSE = 0.161
Mean Bias Error = 0.064
Mean Absolute Percentage Error = 0.043
Error Standard Deviation = 0.147
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Validation set
Set size = 80
R2 = 0.949
MAE = 0.122
RMSE = 0.150
Mean Bias Error = 0.032
Mean Absolute Percentage Error = 0.041
Error Standard Deviation = 0.147
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Test set
Set size = 80
R2 = 0.938
MAE = 0.125
RMSE = 0.166
Mean Bias Error = 0.069
Mean Absolute Percentage Error = 0.043
Error Standard Deviation = 0.151
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OUTLIERS (TEST SET)
01) 108.vasp    Error: 0.53 eV    (index=14)
02) 365.vasp    Error: 0.51 eV    (index=68)
