22-Mar-2024, 14:07:26
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GNN TRAINING AND PERFORMANCE
Best epoch: None
Dataset Size = 873
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Training set
Set size = 639
R2 = 0.941
MAE = 0.114
RMSE = 0.143
Mean Bias Error = -0.028
Mean Absolute Percentage Error = 0.039
Error Standard Deviation = 0.141
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Validation set
Set size = 213
R2 = 0.947
MAE = 0.120
RMSE = 0.156
Mean Bias Error = -0.037
Mean Absolute Percentage Error = 0.042
Error Standard Deviation = 0.152
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Test set
Set size = 21
R2 = 0.854
MAE = 0.586
RMSE = 0.752
Mean Bias Error = -0.279
Mean Absolute Percentage Error = 0.141
Error Standard Deviation = 0.699
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OUTLIERS (TEST SET)
01) 14.vasp    Error: -2.21 eV    (index=6)
