18-Mar-2024, 15:34:36
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GNN TRAINING AND PERFORMANCE
Best epoch: 39
Dataset Size = 1065
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Training set
Set size = 639
R2 = 0.958
MAE = 0.096
RMSE = 0.128
Mean Bias Error = -0.008
Mean Absolute Percentage Error = 0.032
Error Standard Deviation = 0.128
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Validation set
Set size = 213
R2 = 0.955
MAE = 0.102
RMSE = 0.136
Mean Bias Error = -0.009
Mean Absolute Percentage Error = 0.035
Error Standard Deviation = 0.135
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Test set
Set size = 213
R2 = 0.946
MAE = 0.105
RMSE = 0.136
Mean Bias Error = 0.004
Mean Absolute Percentage Error = 0.035
Error Standard Deviation = 0.136
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OUTLIERS (TEST SET)
01) 536.vasp    Error: -0.42 eV    (index=117)
