18-Mar-2024, 15:40:15
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GNN TRAINING AND PERFORMANCE
Best epoch: 106
Dataset Size = 200
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Training set
Set size = 120
R2 = 0.926
MAE = 0.126
RMSE = 0.160
Mean Bias Error = 0.065
Mean Absolute Percentage Error = 0.045
Error Standard Deviation = 0.147
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Validation set
Set size = 40
R2 = 0.894
MAE = 0.120
RMSE = 0.154
Mean Bias Error = 0.014
Mean Absolute Percentage Error = 0.039
Error Standard Deviation = 0.154
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Test set
Set size = 40
R2 = 0.873
MAE = 0.167
RMSE = 0.241
Mean Bias Error = 0.044
Mean Absolute Percentage Error = 0.065
Error Standard Deviation = 0.237
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OUTLIERS (TEST SET)
01) 163.vasp    Error: 0.95 eV    (index=28)
