18-Mar-2024, 15:39:48
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GNN TRAINING AND PERFORMANCE
Best epoch: 161
Dataset Size = 200
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Training set
Set size = 120
R2 = 0.944
MAE = 0.101
RMSE = 0.129
Mean Bias Error = -0.015
Mean Absolute Percentage Error = 0.034
Error Standard Deviation = 0.128
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Validation set
Set size = 40
R2 = 0.898
MAE = 0.148
RMSE = 0.184
Mean Bias Error = 0.005
Mean Absolute Percentage Error = 0.053
Error Standard Deviation = 0.184
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Test set
Set size = 40
R2 = 0.941
MAE = 0.122
RMSE = 0.171
Mean Bias Error = -0.023
Mean Absolute Percentage Error = 0.058
Error Standard Deviation = 0.170
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OUTLIERS (TEST SET)
01) 138.vasp    Error: -0.55 eV    (index=21)
