18-Mar-2024, 15:43:47
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GNN TRAINING AND PERFORMANCE
Best epoch: 122
Dataset Size = 300
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Training set
Set size = 180
R2 = 0.964
MAE = 0.099
RMSE = 0.125
Mean Bias Error = -0.018
Mean Absolute Percentage Error = 0.035
Error Standard Deviation = 0.124
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Validation set
Set size = 60
R2 = 0.921
MAE = 0.120
RMSE = 0.155
Mean Bias Error = -0.005
Mean Absolute Percentage Error = 0.040
Error Standard Deviation = 0.154
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Test set
Set size = 60
R2 = 0.875
MAE = 0.158
RMSE = 0.226
Mean Bias Error = 0.001
Mean Absolute Percentage Error = 0.058
Error Standard Deviation = 0.226
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OUTLIERS (TEST SET)
01) 163.vasp    Error: 1.03 eV    (index=28)
