18-Mar-2024, 16:04:04
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GNN TRAINING AND PERFORMANCE
Best epoch: 61
Dataset Size = 700
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Training set
Set size = 420
R2 = 0.962
MAE = 0.095
RMSE = 0.127
Mean Bias Error = -0.016
Mean Absolute Percentage Error = 0.032
Error Standard Deviation = 0.126
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Validation set
Set size = 140
R2 = 0.940
MAE = 0.109
RMSE = 0.152
Mean Bias Error = 0.007
Mean Absolute Percentage Error = 0.037
Error Standard Deviation = 0.151
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Test set
Set size = 140
R2 = 0.933
MAE = 0.117
RMSE = 0.157
Mean Bias Error = -0.009
Mean Absolute Percentage Error = 0.037
Error Standard Deviation = 0.157
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OUTLIERS (TEST SET)
01) 52.vasp    Error: -0.65 eV    (index=103)
02) 561.vasp    Error: 0.49 eV    (index=112)
