19-Mar-2024, 11:22:46
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GNN TRAINING AND PERFORMANCE
Best epoch: 116
Dataset Size = 217
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Training set
Set size = 131
R2 = 0.966
MAE = 0.044
RMSE = 0.053
Mean Bias Error = -0.004
Mean Absolute Percentage Error = 0.020
Error Standard Deviation = 0.053
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Validation set
Set size = 43
R2 = 0.938
MAE = 0.044
RMSE = 0.051
Mean Bias Error = 0.008
Mean Absolute Percentage Error = 0.020
Error Standard Deviation = 0.051
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Test set
Set size = 43
R2 = 0.770
MAE = 0.072
RMSE = 0.179
Mean Bias Error = -0.035
Mean Absolute Percentage Error = 0.027
Error Standard Deviation = 0.176
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OUTLIERS (TEST SET)
01) 1.vasp    Error: -1.12 eV    (index=0)
