18-Mar-2024, 15:34:11
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GNN TRAINING AND PERFORMANCE
Best epoch: 126
Dataset Size = 1065
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Training set
Set size = 639
R2 = 0.968
MAE = 0.089
RMSE = 0.115
Mean Bias Error = -0.002
Mean Absolute Percentage Error = 0.030
Error Standard Deviation = 0.115
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Validation set
Set size = 213
R2 = 0.947
MAE = 0.102
RMSE = 0.135
Mean Bias Error = -0.004
Mean Absolute Percentage Error = 0.033
Error Standard Deviation = 0.135
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Test set
Set size = 213
R2 = 0.954
MAE = 0.097
RMSE = 0.126
Mean Bias Error = 0.011
Mean Absolute Percentage Error = 0.032
Error Standard Deviation = 0.125
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OUTLIERS (TEST SET)
01) 536.vasp    Error: -0.44 eV    (index=117)
