18-Mar-2024, 16:12:42
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GNN TRAINING AND PERFORMANCE
Best epoch: 144
Dataset Size = 700
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Training set
Set size = 420
R2 = 0.964
MAE = 0.093
RMSE = 0.121
Mean Bias Error = 0.021
Mean Absolute Percentage Error = 0.031
Error Standard Deviation = 0.119
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Validation set
Set size = 140
R2 = 0.956
MAE = 0.103
RMSE = 0.136
Mean Bias Error = 0.008
Mean Absolute Percentage Error = 0.035
Error Standard Deviation = 0.136
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Test set
Set size = 140
R2 = 0.951
MAE = 0.105
RMSE = 0.137
Mean Bias Error = 0.022
Mean Absolute Percentage Error = 0.035
Error Standard Deviation = 0.136
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OUTLIERS (TEST SET)
01) 127.vasp    Error: 0.41 eV    (index=17)
02) 536.vasp    Error: -0.48 eV    (index=117)
