18-Mar-2024, 16:18:20
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GNN TRAINING AND PERFORMANCE
Best epoch: 151
Dataset Size = 800
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Training set
Set size = 480
R2 = 0.974
MAE = 0.080
RMSE = 0.102
Mean Bias Error = -0.004
Mean Absolute Percentage Error = 0.027
Error Standard Deviation = 0.102
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Validation set
Set size = 160
R2 = 0.955
MAE = 0.096
RMSE = 0.125
Mean Bias Error = 0.006
Mean Absolute Percentage Error = 0.031
Error Standard Deviation = 0.125
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Test set
Set size = 160
R2 = 0.958
MAE = 0.095
RMSE = 0.129
Mean Bias Error = -0.014
Mean Absolute Percentage Error = 0.033
Error Standard Deviation = 0.128
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OUTLIERS (TEST SET)
01) 192.vasp    Error: -0.39 eV    (index=40)
