18-Mar-2024, 15:37:55
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GNN TRAINING AND PERFORMANCE
Best epoch: 19
Dataset Size = 100
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Training set
Set size = 60
R2 = 0.421
MAE = 0.313
RMSE = 0.395
Mean Bias Error = -0.070
Mean Absolute Percentage Error = 0.113
Error Standard Deviation = 0.389
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Validation set
Set size = 20
R2 = 0.439
MAE = 0.260
RMSE = 0.316
Mean Bias Error = -0.163
Mean Absolute Percentage Error = 0.079
Error Standard Deviation = 0.271
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Test set
Set size = 20
R2 = 0.140
MAE = 0.350
RMSE = 0.510
Mean Bias Error = -0.223
Mean Absolute Percentage Error = 0.099
Error Standard Deviation = 0.458
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OUTLIERS (TEST SET)
01) 107.vasp    Error: -1.45 eV    (index=16)
