18-Mar-2024, 15:38:09
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GNN TRAINING AND PERFORMANCE
Best epoch: 139
Dataset Size = 100
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Training set
Set size = 60
R2 = 0.924
MAE = 0.117
RMSE = 0.148
Mean Bias Error = 0.047
Mean Absolute Percentage Error = 0.040
Error Standard Deviation = 0.140
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Validation set
Set size = 20
R2 = 0.834
MAE = 0.163
RMSE = 0.206
Mean Bias Error = 0.003
Mean Absolute Percentage Error = 0.053
Error Standard Deviation = 0.206
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Test set
Set size = 20
R2 = 0.282
MAE = 0.256
RMSE = 0.366
Mean Bias Error = -0.053
Mean Absolute Percentage Error = 0.082
Error Standard Deviation = 0.363
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OUTLIERS (TEST SET)
01) 1053.vasp    Error: -1.16 eV    (index=11)
