18-Mar-2024, 16:14:11
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GNN TRAINING AND PERFORMANCE
Best epoch: 161
Dataset Size = 700
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Training set
Set size = 420
R2 = 0.966
MAE = 0.092
RMSE = 0.119
Mean Bias Error = -0.024
Mean Absolute Percentage Error = 0.032
Error Standard Deviation = 0.116
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Validation set
Set size = 140
R2 = 0.936
MAE = 0.104
RMSE = 0.156
Mean Bias Error = -0.002
Mean Absolute Percentage Error = 0.039
Error Standard Deviation = 0.156
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Test set
Set size = 140
R2 = 0.960
MAE = 0.091
RMSE = 0.123
Mean Bias Error = -0.013
Mean Absolute Percentage Error = 0.034
Error Standard Deviation = 0.123
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OUTLIERS (TEST SET)
01) 536.vasp    Error: -0.58 eV    (index=117)
