18-Mar-2024, 15:49:04
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GNN TRAINING AND PERFORMANCE
Best epoch: 146
Dataset Size = 400
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Training set
Set size = 240
R2 = 0.962
MAE = 0.098
RMSE = 0.128
Mean Bias Error = -0.019
Mean Absolute Percentage Error = 0.034
Error Standard Deviation = 0.127
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Validation set
Set size = 80
R2 = 0.936
MAE = 0.112
RMSE = 0.137
Mean Bias Error = -0.005
Mean Absolute Percentage Error = 0.037
Error Standard Deviation = 0.137
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Test set
Set size = 80
R2 = 0.925
MAE = 0.124
RMSE = 0.181
Mean Bias Error = -0.002
Mean Absolute Percentage Error = 0.046
Error Standard Deviation = 0.181
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OUTLIERS (TEST SET)
01) 163.vasp    Error: 0.86 eV    (index=28)
