18-Mar-2024, 16:05:51
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GNN TRAINING AND PERFORMANCE
Best epoch: 54
Dataset Size = 700
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Training set
Set size = 420
R2 = 0.953
MAE = 0.105
RMSE = 0.137
Mean Bias Error = -0.033
Mean Absolute Percentage Error = 0.035
Error Standard Deviation = 0.133
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Validation set
Set size = 140
R2 = 0.933
MAE = 0.116
RMSE = 0.160
Mean Bias Error = -0.022
Mean Absolute Percentage Error = 0.040
Error Standard Deviation = 0.158
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Test set
Set size = 140
R2 = 0.949
MAE = 0.112
RMSE = 0.146
Mean Bias Error = -0.051
Mean Absolute Percentage Error = 0.037
Error Standard Deviation = 0.136
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OUTLIERS (TEST SET)
01) 192.vasp    Error: -0.47 eV    (index=40)
02) 277.vasp    Error: -0.52 eV    (index=60)
