18-Mar-2024, 16:06:59
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GNN TRAINING AND PERFORMANCE
Best epoch: 146
Dataset Size = 700
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Training set
Set size = 420
R2 = 0.968
MAE = 0.087
RMSE = 0.112
Mean Bias Error = -0.012
Mean Absolute Percentage Error = 0.029
Error Standard Deviation = 0.112
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Validation set
Set size = 140
R2 = 0.947
MAE = 0.107
RMSE = 0.139
Mean Bias Error = -0.006
Mean Absolute Percentage Error = 0.034
Error Standard Deviation = 0.139
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Test set
Set size = 140
R2 = 0.957
MAE = 0.106
RMSE = 0.139
Mean Bias Error = -0.019
Mean Absolute Percentage Error = 0.037
Error Standard Deviation = 0.138
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OUTLIERS (TEST SET)
01) 625.vasp    Error: -0.65 eV    (index=123)
