18-Mar-2024, 16:06:23
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GNN TRAINING AND PERFORMANCE
Best epoch: 125
Dataset Size = 700
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Training set
Set size = 420
R2 = 0.964
MAE = 0.092
RMSE = 0.120
Mean Bias Error = -0.004
Mean Absolute Percentage Error = 0.030
Error Standard Deviation = 0.120
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Validation set
Set size = 140
R2 = 0.952
MAE = 0.102
RMSE = 0.136
Mean Bias Error = -0.002
Mean Absolute Percentage Error = 0.034
Error Standard Deviation = 0.136
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Test set
Set size = 140
R2 = 0.953
MAE = 0.105
RMSE = 0.140
Mean Bias Error = -0.017
Mean Absolute Percentage Error = 0.036
Error Standard Deviation = 0.138
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OUTLIERS (TEST SET)
01) 382.vasp    Error: -0.43 eV    (index=80)
