18-Mar-2024, 15:46:36
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GNN TRAINING AND PERFORMANCE
Best epoch: 137
Dataset Size = 400
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Training set
Set size = 240
R2 = 0.966
MAE = 0.091
RMSE = 0.116
Mean Bias Error = -0.008
Mean Absolute Percentage Error = 0.030
Error Standard Deviation = 0.116
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Validation set
Set size = 80
R2 = 0.963
MAE = 0.098
RMSE = 0.128
Mean Bias Error = -0.001
Mean Absolute Percentage Error = 0.033
Error Standard Deviation = 0.128
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Test set
Set size = 80
R2 = 0.930
MAE = 0.125
RMSE = 0.168
Mean Bias Error = -0.015
Mean Absolute Percentage Error = 0.043
Error Standard Deviation = 0.168
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OUTLIERS (TEST SET)
01) 277.vasp    Error: -0.68 eV    (index=60)
