18-Mar-2024, 15:37:48
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GNN TRAINING AND PERFORMANCE
Best epoch: 17
Dataset Size = 100
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Training set
Set size = 60
R2 = 0.561
MAE = 0.253
RMSE = 0.329
Mean Bias Error = -0.075
Mean Absolute Percentage Error = 0.077
Error Standard Deviation = 0.321
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Validation set
Set size = 20
R2 = 0.404
MAE = 0.272
RMSE = 0.334
Mean Bias Error = -0.032
Mean Absolute Percentage Error = 0.090
Error Standard Deviation = 0.332
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Test set
Set size = 20
R2 = 0.024
MAE = 0.385
RMSE = 0.596
Mean Bias Error = 0.063
Mean Absolute Percentage Error = 0.210
Error Standard Deviation = 0.593
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OUTLIERS (TEST SET)
01) 1034.vasp    Error: 2.18 eV    (index=10)
