18-Mar-2024, 15:51:26
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GNN TRAINING AND PERFORMANCE
Best epoch: 108
Dataset Size = 500
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Training set
Set size = 300
R2 = 0.964
MAE = 0.095
RMSE = 0.125
Mean Bias Error = -0.007
Mean Absolute Percentage Error = 0.034
Error Standard Deviation = 0.125
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Validation set
Set size = 100
R2 = 0.944
MAE = 0.105
RMSE = 0.133
Mean Bias Error = -0.022
Mean Absolute Percentage Error = 0.036
Error Standard Deviation = 0.131
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Test set
Set size = 100
R2 = 0.952
MAE = 0.105
RMSE = 0.140
Mean Bias Error = -0.017
Mean Absolute Percentage Error = 0.034
Error Standard Deviation = 0.139
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OUTLIERS (TEST SET)
01) 286.vasp    Error: -0.59 eV    (index=49)
