18-Mar-2024, 16:29:24
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GNN TRAINING AND PERFORMANCE
Best epoch: 72
Dataset Size = 800
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Training set
Set size = 480
R2 = 0.958
MAE = 0.098
RMSE = 0.130
Mean Bias Error = -0.005
Mean Absolute Percentage Error = 0.033
Error Standard Deviation = 0.130
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Validation set
Set size = 160
R2 = 0.936
MAE = 0.107
RMSE = 0.152
Mean Bias Error = 0.022
Mean Absolute Percentage Error = 0.038
Error Standard Deviation = 0.150
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Test set
Set size = 160
R2 = 0.954
MAE = 0.102
RMSE = 0.132
Mean Bias Error = 0.010
Mean Absolute Percentage Error = 0.035
Error Standard Deviation = 0.132
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OUTLIERS (TEST SET)
01) 536.vasp    Error: -0.44 eV    (index=117)
