18-Mar-2024, 15:39:36
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GNN TRAINING AND PERFORMANCE
Best epoch: 18
Dataset Size = 200
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Training set
Set size = 120
R2 = 0.601
MAE = 0.282
RMSE = 0.366
Mean Bias Error = 0.064
Mean Absolute Percentage Error = 0.102
Error Standard Deviation = 0.360
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Validation set
Set size = 40
R2 = 0.495
MAE = 0.285
RMSE = 0.338
Mean Bias Error = 0.014
Mean Absolute Percentage Error = 0.096
Error Standard Deviation = 0.337
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Test set
Set size = 40
R2 = 0.652
MAE = 0.335
RMSE = 0.415
Mean Bias Error = 0.063
Mean Absolute Percentage Error = 0.128
Error Standard Deviation = 0.410
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OUTLIERS (TEST SET)
01) 177.vasp    Error: -1.27 eV    (index=32)
