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  • NGC Perf Regression2

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    JunyoungPark
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    The document compares the performance of several molecular graph neural network models (MPNN, DMPNN, CMPNN, AGCN, GAAN, ML-MPNN, MolHMPN) on three benchmark datasets (ESOL, FreeSolv, Lipophilicity) as the number of graph convolutional layers is increased from 0 to 9. The models' performance is measured by root mean squared error (RMSE) with lower scores indicating better performance. Across the datasets, most models see decreasing RMSE as more convolutional layers are added, leveling off around 5-7 layers.

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    Ngc Perf Regression2

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    The document compares the performance of several molecular graph neural network models (MPNN, DMPNN, CMPNN, AGCN, GAAN, ML-MPNN, MolHMPN) on three benchmark datasets (ESOL, FreeSolv, Lipophilicity) as the number of graph convolutional layers is increased from 0 to 9. The models' performance is measured by root mean squared error (RMSE) with lower scores indicating better performance. Across the datasets, most models see decreasing RMSE as more convolutional layers are added, leveling off around 5-7 layers.

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    © All Rights Reserved
    Download as PDF, TXT or read online from Scribd
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    7 views1 page

    NGC Perf Regression2

    Uploaded by

    JunyoungPark
    The document compares the performance of several molecular graph neural network models (MPNN, DMPNN, CMPNN, AGCN, GAAN, ML-MPNN, MolHMPN) on three benchmark datasets (ESOL, FreeSolv, Lipophilicity) as the number of graph convolutional layers is increased from 0 to 9. The models' performance is measured by root mean squared error (RMSE) with lower scores indicating better performance. Across the datasets, most models see decreasing RMSE as more convolutional layers are added, leveling off around 5-7 layers.

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    © All Rights Reserved
    Download as PDF, TXT or read online from Scribd
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    of 1

    MPNN (atom) MPNN DMPNN CMPNN AGCN GAAN ML-MPNN MolHMPN

    ESOL FreeSolv Lipophilicity

    0.7
    0.6 1.2
    RMSE

    1.0 0.6
    0.4
    0.8 0.5
    0 1 2 3 4 5 6 7 8 9 0 1 2 3 4 5 6 7 8 9 0 1 2 3 4 5 6 7 8 9
    Num. GC

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