18-Mar-2024, 15:46:57
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GNN TRAINING AND PERFORMANCE
Best epoch: 49
Dataset Size = 400
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Training set
Set size = 240
R2 = 0.951
MAE = 0.115
RMSE = 0.148
Mean Bias Error = 0.017
Mean Absolute Percentage Error = 0.040
Error Standard Deviation = 0.147
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Validation set
Set size = 80
R2 = 0.917
MAE = 0.131
RMSE = 0.156
Mean Bias Error = 0.013
Mean Absolute Percentage Error = 0.043
Error Standard Deviation = 0.156
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Test set
Set size = 80
R2 = 0.917
MAE = 0.145
RMSE = 0.183
Mean Bias Error = 0.044
Mean Absolute Percentage Error = 0.050
Error Standard Deviation = 0.177
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OUTLIERS (TEST SET)
01) 277.vasp    Error: -0.54 eV    (index=60)
