18-Mar-2024, 15:51:49
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GNN TRAINING AND PERFORMANCE
Best epoch: 37
Dataset Size = 500
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Training set
Set size = 300
R2 = 0.940
MAE = 0.120
RMSE = 0.150
Mean Bias Error = 0.021
Mean Absolute Percentage Error = 0.041
Error Standard Deviation = 0.149
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Validation set
Set size = 100
R2 = 0.947
MAE = 0.125
RMSE = 0.165
Mean Bias Error = 0.027
Mean Absolute Percentage Error = 0.046
Error Standard Deviation = 0.163
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Test set
Set size = 100
R2 = 0.934
MAE = 0.119
RMSE = 0.158
Mean Bias Error = 0.016
Mean Absolute Percentage Error = 0.041
Error Standard Deviation = 0.158
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OUTLIERS (TEST SET)
01) 277.vasp    Error: -0.58 eV    (index=60)
