18-Mar-2024, 15:59:20
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GNN TRAINING AND PERFORMANCE
Best epoch: 139
Dataset Size = 600
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Training set
Set size = 360
R2 = 0.964
MAE = 0.092
RMSE = 0.121
Mean Bias Error = 0.006
Mean Absolute Percentage Error = 0.032
Error Standard Deviation = 0.121
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Validation set
Set size = 120
R2 = 0.956
MAE = 0.103
RMSE = 0.136
Mean Bias Error = -0.004
Mean Absolute Percentage Error = 0.036
Error Standard Deviation = 0.136
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Test set
Set size = 120
R2 = 0.964
MAE = 0.101
RMSE = 0.132
Mean Bias Error = 0.000
Mean Absolute Percentage Error = 0.036
Error Standard Deviation = 0.132
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OUTLIERS (TEST SET)
01) 177.vasp    Error: -0.57 eV    (index=32)
