18-Mar-2024, 16:19:21
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GNN TRAINING AND PERFORMANCE
Best epoch: 71
Dataset Size = 800
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Training set
Set size = 480
R2 = 0.957
MAE = 0.099
RMSE = 0.131
Mean Bias Error = 0.006
Mean Absolute Percentage Error = 0.036
Error Standard Deviation = 0.131
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Validation set
Set size = 160
R2 = 0.946
MAE = 0.102
RMSE = 0.140
Mean Bias Error = 0.022
Mean Absolute Percentage Error = 0.037
Error Standard Deviation = 0.138
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Test set
Set size = 160
R2 = 0.952
MAE = 0.101
RMSE = 0.138
Mean Bias Error = -0.004
Mean Absolute Percentage Error = 0.037
Error Standard Deviation = 0.138
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OUTLIERS (TEST SET)
01) 277.vasp    Error: -0.51 eV    (index=60)
