18-Mar-2024, 15:55:35
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GNN TRAINING AND PERFORMANCE
Best epoch: 92
Dataset Size = 500
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Training set
Set size = 300
R2 = 0.962
MAE = 0.095
RMSE = 0.123
Mean Bias Error = -0.004
Mean Absolute Percentage Error = 0.031
Error Standard Deviation = 0.123
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Validation set
Set size = 100
R2 = 0.963
MAE = 0.104
RMSE = 0.137
Mean Bias Error = 0.000
Mean Absolute Percentage Error = 0.036
Error Standard Deviation = 0.137
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Test set
Set size = 100
R2 = 0.944
MAE = 0.102
RMSE = 0.133
Mean Bias Error = -0.012
Mean Absolute Percentage Error = 0.033
Error Standard Deviation = 0.132
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OUTLIERS (TEST SET)
01) 1053.vasp    Error: -0.42 eV    (index=11)
