18-Mar-2024, 15:50:17
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GNN TRAINING AND PERFORMANCE
Best epoch: 35
Dataset Size = 500
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Training set
Set size = 300
R2 = 0.946
MAE = 0.114
RMSE = 0.150
Mean Bias Error = -0.006
Mean Absolute Percentage Error = 0.039
Error Standard Deviation = 0.149
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Validation set
Set size = 100
R2 = 0.932
MAE = 0.118
RMSE = 0.161
Mean Bias Error = -0.012
Mean Absolute Percentage Error = 0.039
Error Standard Deviation = 0.160
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Test set
Set size = 100
R2 = 0.935
MAE = 0.128
RMSE = 0.163
Mean Bias Error = -0.034
Mean Absolute Percentage Error = 0.041
Error Standard Deviation = 0.160
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OUTLIERS (TEST SET)
01) 286.vasp    Error: -0.57 eV    (index=49)
