18-Mar-2024, 15:41:49
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GNN TRAINING AND PERFORMANCE
Best epoch: 58
Dataset Size = 300
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Training set
Set size = 180
R2 = 0.939
MAE = 0.120
RMSE = 0.159
Mean Bias Error = 0.043
Mean Absolute Percentage Error = 0.043
Error Standard Deviation = 0.153
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Validation set
Set size = 60
R2 = 0.927
MAE = 0.129
RMSE = 0.158
Mean Bias Error = 0.018
Mean Absolute Percentage Error = 0.041
Error Standard Deviation = 0.157
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Test set
Set size = 60
R2 = 0.918
MAE = 0.140
RMSE = 0.187
Mean Bias Error = -0.010
Mean Absolute Percentage Error = 0.045
Error Standard Deviation = 0.187
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OUTLIERS (TEST SET)
01) 286.vasp    Error: -0.67 eV    (index=49)
