18-Mar-2024, 15:20:43
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GNN TRAINING AND PERFORMANCE
Best epoch: 32
Dataset Size = 1065
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Training set
Set size = 639
R2 = 0.941
MAE = 0.114
RMSE = 0.143
Mean Bias Error = -0.028
Mean Absolute Percentage Error = 0.039
Error Standard Deviation = 0.141
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Validation set
Set size = 213
R2 = 0.947
MAE = 0.120
RMSE = 0.156
Mean Bias Error = -0.037
Mean Absolute Percentage Error = 0.042
Error Standard Deviation = 0.152
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Test set
Set size = 213
R2 = 0.948
MAE = 0.116
RMSE = 0.145
Mean Bias Error = -0.040
Mean Absolute Percentage Error = 0.040
Error Standard Deviation = 0.139
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OUTLIERS (TEST SET)
01) 277.vasp    Error: -0.44 eV    (index=60)
