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LBANN Implementation of DPMNN on CSD-10K Data #2361

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LBANN Implementation of DPMNN on CSD-10K Data #2361

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Commits on Oct 23, 2023

  1. Adding lbann impl files for d-MPNN model on 10K-CSD data

    @szaman19
    szaman19 committed Oct 23, 2023
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  2. - Fix MPN model scatter gathers dimensions 

    - Add graph data splitting
    @szaman19
    szaman19 committed Oct 23, 2023
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  3. Add readout layers

    @szaman19
    szaman19 committed Oct 23, 2023
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  4. Added training and datareader funcs

    @szaman19
    szaman19 committed Oct 23, 2023
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  5. Add test time output dump callback

    @szaman19
    szaman19 committed Oct 23, 2023
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Commits on Oct 30, 2023

  1. Running MPN on Lassen

    @szaman19
    szaman19 committed Oct 30, 2023
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  2. Add data helper file that converts chemprop data to lbann data

    @szaman19
    szaman19 committed Oct 30, 2023
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Commits on Dec 4, 2023

  1. Added some documentation for model and training files

    @szaman19
    szaman19 committed Dec 4, 2023
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