18-Mar-2024, 16:29:01
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GNN TRAINING AND PERFORMANCE
Best epoch: 114
Dataset Size = 800
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Training set
Set size = 480
R2 = 0.964
MAE = 0.090
RMSE = 0.116
Mean Bias Error = 0.004
Mean Absolute Percentage Error = 0.030
Error Standard Deviation = 0.116
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Validation set
Set size = 160
R2 = 0.968
MAE = 0.093
RMSE = 0.122
Mean Bias Error = 0.002
Mean Absolute Percentage Error = 0.032
Error Standard Deviation = 0.122
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Test set
Set size = 160
R2 = 0.959
MAE = 0.097
RMSE = 0.125
Mean Bias Error = 0.011
Mean Absolute Percentage Error = 0.032
Error Standard Deviation = 0.124
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OUTLIERS (TEST SET)
01) 536.vasp    Error: -0.50 eV    (index=117)
