18-Mar-2024, 15:41:56
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GNN TRAINING AND PERFORMANCE
Best epoch: 46
Dataset Size = 300
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Training set
Set size = 180
R2 = 0.931
MAE = 0.131
RMSE = 0.172
Mean Bias Error = 0.072
Mean Absolute Percentage Error = 0.049
Error Standard Deviation = 0.156
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Validation set
Set size = 60
R2 = 0.891
MAE = 0.143
RMSE = 0.215
Mean Bias Error = 0.010
Mean Absolute Percentage Error = 0.047
Error Standard Deviation = 0.215
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Test set
Set size = 60
R2 = 0.850
MAE = 0.162
RMSE = 0.213
Mean Bias Error = 0.087
Mean Absolute Percentage Error = 0.062
Error Standard Deviation = 0.195
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OUTLIERS (TEST SET)
01) 136.vasp    Error: 0.78 eV    (index=24)
