18-Mar-2024, 15:39:07
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GNN TRAINING AND PERFORMANCE
Best epoch: 87
Dataset Size = 200
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Training set
Set size = 120
R2 = 0.939
MAE = 0.122
RMSE = 0.154
Mean Bias Error = 0.001
Mean Absolute Percentage Error = 0.044
Error Standard Deviation = 0.154
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Validation set
Set size = 40
R2 = 0.906
MAE = 0.108
RMSE = 0.145
Mean Bias Error = -0.037
Mean Absolute Percentage Error = 0.035
Error Standard Deviation = 0.141
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Test set
Set size = 40
R2 = 0.797
MAE = 0.187
RMSE = 0.260
Mean Bias Error = 0.028
Mean Absolute Percentage Error = 0.074
Error Standard Deviation = 0.259
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OUTLIERS (TEST SET)
01) 136.vasp    Error: 1.03 eV    (index=24)
