18-Mar-2024, 15:45:43
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GNN TRAINING AND PERFORMANCE
Best epoch: 64
Dataset Size = 400
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Training set
Set size = 240
R2 = 0.943
MAE = 0.113
RMSE = 0.148
Mean Bias Error = -0.032
Mean Absolute Percentage Error = 0.041
Error Standard Deviation = 0.144
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Validation set
Set size = 80
R2 = 0.942
MAE = 0.116
RMSE = 0.160
Mean Bias Error = -0.008
Mean Absolute Percentage Error = 0.040
Error Standard Deviation = 0.159
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Test set
Set size = 80
R2 = 0.920
MAE = 0.139
RMSE = 0.189
Mean Bias Error = -0.052
Mean Absolute Percentage Error = 0.047
Error Standard Deviation = 0.181
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OUTLIERS (TEST SET)
01) 265.vasp    Error: -0.55 eV    (index=43)
02) 286.vasp    Error: -0.69 eV    (index=49)
