18-Mar-2024, 15:40:26
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GNN TRAINING AND PERFORMANCE
Best epoch: 142
Dataset Size = 200
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Training set
Set size = 120
R2 = 0.952
MAE = 0.097
RMSE = 0.123
Mean Bias Error = -0.041
Mean Absolute Percentage Error = 0.032
Error Standard Deviation = 0.116
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Validation set
Set size = 40
R2 = 0.913
MAE = 0.136
RMSE = 0.170
Mean Bias Error = -0.013
Mean Absolute Percentage Error = 0.047
Error Standard Deviation = 0.169
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Test set
Set size = 40
R2 = 0.925
MAE = 0.127
RMSE = 0.186
Mean Bias Error = -0.005
Mean Absolute Percentage Error = 0.049
Error Standard Deviation = 0.186
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OUTLIERS (TEST SET)
01) 163.vasp    Error: 0.76 eV    (index=28)
