19-Mar-2024, 11:19:43
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GNN TRAINING AND PERFORMANCE
Best epoch: 46
Dataset Size = 217
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Training set
Set size = 130
R2 = 0.874
MAE = 0.062
RMSE = 0.075
Mean Bias Error = 0.047
Mean Absolute Percentage Error = 0.028
Error Standard Deviation = 0.058
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Validation set
Set size = 43
R2 = 0.834
MAE = 0.077
RMSE = 0.152
Mean Bias Error = 0.010
Mean Absolute Percentage Error = 0.030
Error Standard Deviation = 0.152
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Test set
Set size = 44
R2 = 0.809
MAE = 0.092
RMSE = 0.169
Mean Bias Error = 0.066
Mean Absolute Percentage Error = 0.033
Error Standard Deviation = 0.155
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OUTLIERS (TEST SET)
01) 0.vasp    Error: 0.96 eV    (index=0)
