18-Mar-2024, 15:38:42
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GNN TRAINING AND PERFORMANCE
Best epoch: 212
Dataset Size = 200
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Training set
Set size = 120
R2 = 0.957
MAE = 0.104
RMSE = 0.131
Mean Bias Error = -0.016
Mean Absolute Percentage Error = 0.035
Error Standard Deviation = 0.130
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Validation set
Set size = 40
R2 = 0.836
MAE = 0.175
RMSE = 0.233
Mean Bias Error = 0.012
Mean Absolute Percentage Error = 0.067
Error Standard Deviation = 0.233
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Test set
Set size = 40
R2 = 0.896
MAE = 0.104
RMSE = 0.153
Mean Bias Error = -0.048
Mean Absolute Percentage Error = 0.033
Error Standard Deviation = 0.145
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OUTLIERS (TEST SET)
01) 126.vasp    Error: -0.52 eV    (index=14)
