18-Mar-2024, 15:44:26
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GNN TRAINING AND PERFORMANCE
Best epoch: 47
Dataset Size = 300
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Training set
Set size = 180
R2 = 0.928
MAE = 0.141
RMSE = 0.182
Mean Bias Error = -0.086
Mean Absolute Percentage Error = 0.049
Error Standard Deviation = 0.160
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Validation set
Set size = 60
R2 = 0.881
MAE = 0.158
RMSE = 0.190
Mean Bias Error = -0.047
Mean Absolute Percentage Error = 0.053
Error Standard Deviation = 0.184
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Test set
Set size = 60
R2 = 0.865
MAE = 0.164
RMSE = 0.215
Mean Bias Error = -0.106
Mean Absolute Percentage Error = 0.053
Error Standard Deviation = 0.187
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OUTLIERS (TEST SET)
01) 112.vasp    Error: -0.58 eV    (index=15)
