18-Mar-2024, 15:51:05
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GNN TRAINING AND PERFORMANCE
Best epoch: 45
Dataset Size = 500
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Training set
Set size = 300
R2 = 0.953
MAE = 0.107
RMSE = 0.138
Mean Bias Error = 0.016
Mean Absolute Percentage Error = 0.039
Error Standard Deviation = 0.137
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Validation set
Set size = 100
R2 = 0.929
MAE = 0.121
RMSE = 0.168
Mean Bias Error = 0.037
Mean Absolute Percentage Error = 0.042
Error Standard Deviation = 0.164
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Test set
Set size = 100
R2 = 0.939
MAE = 0.122
RMSE = 0.158
Mean Bias Error = 0.018
Mean Absolute Percentage Error = 0.041
Error Standard Deviation = 0.157
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OUTLIERS (TEST SET)
01) 286.vasp    Error: -0.66 eV    (index=49)
