18-Mar-2024, 15:46:47
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GNN TRAINING AND PERFORMANCE
Best epoch: 59
Dataset Size = 400
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Training set
Set size = 240
R2 = 0.944
MAE = 0.116
RMSE = 0.149
Mean Bias Error = -0.042
Mean Absolute Percentage Error = 0.041
Error Standard Deviation = 0.142
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Validation set
Set size = 80
R2 = 0.922
MAE = 0.128
RMSE = 0.185
Mean Bias Error = -0.010
Mean Absolute Percentage Error = 0.047
Error Standard Deviation = 0.185
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Test set
Set size = 80
R2 = 0.910
MAE = 0.141
RMSE = 0.190
Mean Bias Error = -0.019
Mean Absolute Percentage Error = 0.053
Error Standard Deviation = 0.189
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OUTLIERS (TEST SET)
01) 277.vasp    Error: -0.73 eV    (index=60)
