19-Mar-2024, 11:02:30
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GNN TRAINING AND PERFORMANCE
Best epoch: 94
Dataset Size = 1000
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Training set
Set size = 600
R2 = 0.964
MAE = 0.093
RMSE = 0.120
Mean Bias Error = -0.009
Mean Absolute Percentage Error = 0.032
Error Standard Deviation = 0.120
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Validation set
Set size = 200
R2 = 0.948
MAE = 0.101
RMSE = 0.139
Mean Bias Error = 0.008
Mean Absolute Percentage Error = 0.036
Error Standard Deviation = 0.139
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Test set
Set size = 200
R2 = 0.953
MAE = 0.099
RMSE = 0.129
Mean Bias Error = 0.001
Mean Absolute Percentage Error = 0.035
Error Standard Deviation = 0.129
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OUTLIERS (TEST SET)
01) 536.vasp    Error: -0.52 eV    (index=117)
