18-Mar-2024, 15:50:04
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GNN TRAINING AND PERFORMANCE
Best epoch: 60
Dataset Size = 400
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Training set
Set size = 240
R2 = 0.955
MAE = 0.105
RMSE = 0.138
Mean Bias Error = 0.009
Mean Absolute Percentage Error = 0.037
Error Standard Deviation = 0.138
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Validation set
Set size = 80
R2 = 0.924
MAE = 0.125
RMSE = 0.183
Mean Bias Error = 0.025
Mean Absolute Percentage Error = 0.046
Error Standard Deviation = 0.181
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Test set
Set size = 80
R2 = 0.931
MAE = 0.115
RMSE = 0.142
Mean Bias Error = 0.016
Mean Absolute Percentage Error = 0.038
Error Standard Deviation = 0.141
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OUTLIERS (TEST SET)
01) 1048.vasp    Error: 0.44 eV    (index=9)
