18-Mar-2024, 15:37:35
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GNN TRAINING AND PERFORMANCE
Best epoch: 13
Dataset Size = 100
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Training set
Set size = 60
R2 = -0.060
MAE = 0.402
RMSE = 0.516
Mean Bias Error = 0.259
Mean Absolute Percentage Error = 0.133
Error Standard Deviation = 0.446
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Validation set
Set size = 20
R2 = 0.304
MAE = 0.297
RMSE = 0.352
Mean Bias Error = 0.137
Mean Absolute Percentage Error = 0.099
Error Standard Deviation = 0.325
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Test set
Set size = 20
R2 = -0.425
MAE = 0.415
RMSE = 0.721
Mean Bias Error = 0.293
Mean Absolute Percentage Error = 0.248
Error Standard Deviation = 0.658
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OUTLIERS (TEST SET)
01) 1034.vasp    Error: 2.74 eV    (index=10)
