18-Mar-2024, 15:46:15
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GNN TRAINING AND PERFORMANCE
Best epoch: 84
Dataset Size = 400
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Training set
Set size = 240
R2 = 0.959
MAE = 0.100
RMSE = 0.127
Mean Bias Error = 0.019
Mean Absolute Percentage Error = 0.034
Error Standard Deviation = 0.126
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Validation set
Set size = 80
R2 = 0.953
MAE = 0.116
RMSE = 0.145
Mean Bias Error = -0.004
Mean Absolute Percentage Error = 0.038
Error Standard Deviation = 0.145
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Test set
Set size = 80
R2 = 0.930
MAE = 0.129
RMSE = 0.168
Mean Bias Error = 0.016
Mean Absolute Percentage Error = 0.044
Error Standard Deviation = 0.167
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OUTLIERS (TEST SET)
01) 277.vasp    Error: -0.56 eV    (index=60)
