18-Mar-2024, 15:48:13
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GNN TRAINING AND PERFORMANCE
Best epoch: 128
Dataset Size = 400
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Training set
Set size = 240
R2 = 0.957
MAE = 0.098
RMSE = 0.128
Mean Bias Error = 0.013
Mean Absolute Percentage Error = 0.033
Error Standard Deviation = 0.127
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Validation set
Set size = 80
R2 = 0.954
MAE = 0.110
RMSE = 0.142
Mean Bias Error = -0.007
Mean Absolute Percentage Error = 0.036
Error Standard Deviation = 0.142
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Test set
Set size = 80
R2 = 0.936
MAE = 0.116
RMSE = 0.167
Mean Bias Error = 0.025
Mean Absolute Percentage Error = 0.042
Error Standard Deviation = 0.165
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OUTLIERS (TEST SET)
01) 163.vasp    Error: 0.79 eV    (index=28)
