18-Mar-2024, 15:37:33
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GNN TRAINING AND PERFORMANCE
Best epoch: 77
Dataset Size = 100
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Training set
Set size = 60
R2 = 0.813
MAE = 0.156
RMSE = 0.205
Mean Bias Error = -0.026
Mean Absolute Percentage Error = 0.049
Error Standard Deviation = 0.204
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Validation set
Set size = 20
R2 = 0.886
MAE = 0.135
RMSE = 0.171
Mean Bias Error = -0.025
Mean Absolute Percentage Error = 0.043
Error Standard Deviation = 0.169
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Test set
Set size = 20
R2 = 0.297
MAE = 0.301
RMSE = 0.506
Mean Bias Error = 0.129
Mean Absolute Percentage Error = 0.177
Error Standard Deviation = 0.490
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OUTLIERS (TEST SET)
01) 1034.vasp    Error: 1.98 eV    (index=10)
