18-Mar-2024, 16:18:58
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GNN TRAINING AND PERFORMANCE
Best epoch: 140
Dataset Size = 800
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Training set
Set size = 480
R2 = 0.965
MAE = 0.087
RMSE = 0.113
Mean Bias Error = 0.002
Mean Absolute Percentage Error = 0.028
Error Standard Deviation = 0.113
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Validation set
Set size = 160
R2 = 0.966
MAE = 0.094
RMSE = 0.126
Mean Bias Error = -0.006
Mean Absolute Percentage Error = 0.033
Error Standard Deviation = 0.125
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Test set
Set size = 160
R2 = 0.962
MAE = 0.094
RMSE = 0.123
Mean Bias Error = -0.015
Mean Absolute Percentage Error = 0.032
Error Standard Deviation = 0.122
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OUTLIERS (TEST SET)
01) 277.vasp    Error: -0.40 eV    (index=60)
