18-Mar-2024, 15:40:29
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GNN TRAINING AND PERFORMANCE
Best epoch: 12
Dataset Size = 200
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Training set
Set size = 120
R2 = 0.427
MAE = 0.308
RMSE = 0.384
Mean Bias Error = 0.055
Mean Absolute Percentage Error = 0.109
Error Standard Deviation = 0.380
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Validation set
Set size = 40
R2 = 0.458
MAE = 0.408
RMSE = 0.517
Mean Bias Error = 0.184
Mean Absolute Percentage Error = 0.188
Error Standard Deviation = 0.483
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Test set
Set size = 40
R2 = 0.336
MAE = 0.356
RMSE = 0.551
Mean Bias Error = 0.075
Mean Absolute Percentage Error = 0.143
Error Standard Deviation = 0.546
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OUTLIERS (TEST SET)
01) 121.vasp    Error: 1.74 eV    (index=21)
02) 163.vasp    Error: 2.13 eV    (index=28)
