18-Mar-2024, 15:39:33
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GNN TRAINING AND PERFORMANCE
Best epoch: 159
Dataset Size = 200
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Training set
Set size = 120
R2 = 0.966
MAE = 0.088
RMSE = 0.117
Mean Bias Error = 0.022
Mean Absolute Percentage Error = 0.030
Error Standard Deviation = 0.115
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Validation set
Set size = 40
R2 = 0.867
MAE = 0.138
RMSE = 0.168
Mean Bias Error = 0.002
Mean Absolute Percentage Error = 0.045
Error Standard Deviation = 0.168
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Test set
Set size = 40
R2 = 0.852
MAE = 0.165
RMSE = 0.222
Mean Bias Error = 0.052
Mean Absolute Percentage Error = 0.065
Error Standard Deviation = 0.216
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OUTLIERS (TEST SET)
01) 136.vasp    Error: 0.76 eV    (index=24)
