18-Mar-2024, 15:43:21
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GNN TRAINING AND PERFORMANCE
Best epoch: 107
Dataset Size = 300
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Training set
Set size = 180
R2 = 0.950
MAE = 0.108
RMSE = 0.139
Mean Bias Error = -0.009
Mean Absolute Percentage Error = 0.036
Error Standard Deviation = 0.139
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Validation set
Set size = 60
R2 = 0.938
MAE = 0.117
RMSE = 0.146
Mean Bias Error = -0.005
Mean Absolute Percentage Error = 0.037
Error Standard Deviation = 0.146
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Test set
Set size = 60
R2 = 0.955
MAE = 0.113
RMSE = 0.153
Mean Bias Error = 0.006
Mean Absolute Percentage Error = 0.037
Error Standard Deviation = 0.153
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OUTLIERS (TEST SET)
01) 108.vasp    Error: 0.48 eV    (index=14)
