18-Mar-2024, 15:37:58
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GNN TRAINING AND PERFORMANCE
Best epoch: 36
Dataset Size = 100
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Training set
Set size = 60
R2 = 0.440
MAE = 0.253
RMSE = 0.342
Mean Bias Error = -0.158
Mean Absolute Percentage Error = 0.079
Error Standard Deviation = 0.304
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Validation set
Set size = 20
R2 = 0.378
MAE = 0.359
RMSE = 0.476
Mean Bias Error = -0.012
Mean Absolute Percentage Error = 0.170
Error Standard Deviation = 0.476
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Test set
Set size = 20
R2 = 0.458
MAE = 0.293
RMSE = 0.405
Mean Bias Error = -0.177
Mean Absolute Percentage Error = 0.087
Error Standard Deviation = 0.364
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OUTLIERS (TEST SET)
01) 1033.vasp    Error: -1.14 eV    (index=8)
