18-Mar-2024, 15:37:46
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GNN TRAINING AND PERFORMANCE
Best epoch: 290
Dataset Size = 100
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Training set
Set size = 60
R2 = 0.895
MAE = 0.115
RMSE = 0.148
Mean Bias Error = -0.008
Mean Absolute Percentage Error = 0.038
Error Standard Deviation = 0.148
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Validation set
Set size = 20
R2 = 0.858
MAE = 0.148
RMSE = 0.207
Mean Bias Error = -0.003
Mean Absolute Percentage Error = 0.045
Error Standard Deviation = 0.207
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Test set
Set size = 20
R2 = 0.376
MAE = 0.261
RMSE = 0.477
Mean Bias Error = 0.150
Mean Absolute Percentage Error = 0.161
Error Standard Deviation = 0.453
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OUTLIERS (TEST SET)
01) 1034.vasp    Error: 1.91 eV    (index=10)
