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Energy forces #278

Merged
merged 37 commits into from
Sep 20, 2024
Merged

Energy forces #278

merged 37 commits into from
Sep 20, 2024

Commits on Sep 6, 2024

  1. Energy and Force Prediction changes (loss function in base, and optio… 

    …n in train_val_test)
    @RylieWeaver
    RylieWeaver committed Sep 6, 2024
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  2. comments and renamings

    @RylieWeaver
    RylieWeaver committed Sep 6, 2024
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  3. Black formatting and mak computational graph fixes

    @RylieWeaver
    RylieWeaver committed Sep 6, 2024
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  4. fix loss weighting

    @RylieWeaver
    RylieWeaver committed Sep 6, 2024
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  5. black formatting

    @RylieWeaver
    RylieWeaver committed Sep 6, 2024
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  6. black formatting

    @RylieWeaver
    RylieWeaver committed Sep 6, 2024
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  7. black formatting

    @RylieWeaver
    RylieWeaver committed Sep 6, 2024
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  8. Fix DIMEStack testing issues, and compute_grad_energy default in conf… 

    …ig_utils
    @RylieWeaver
    RylieWeaver committed Sep 6, 2024
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Commits on Sep 16, 2024

  1. LJ example added first draft

    @RylieWeaver
    RylieWeaver committed Sep 16, 2024
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  2. formatting

    @RylieWeaver
    RylieWeaver committed Sep 16, 2024
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  3. formatting

    @RylieWeaver
    RylieWeaver committed Sep 16, 2024
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  4. formatting

    @RylieWeaver
    RylieWeaver committed Sep 16, 2024
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  5. formatting

    @RylieWeaver
    RylieWeaver committed Sep 16, 2024
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  6. formatting

    @RylieWeaver
    RylieWeaver committed Sep 16, 2024
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  7. formatting

    @RylieWeaver
    RylieWeaver committed Sep 16, 2024
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  8. take out images and adjust unecessary import

    @RylieWeaver
    RylieWeaver committed Sep 16, 2024
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  9. revert to SiLU in DimeNet

    @RylieWeaver
    RylieWeaver committed Sep 16, 2024
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  10. don't create plots by default

    @RylieWeaver
    RylieWeaver committed Sep 16, 2024
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Commits on Sep 17, 2024

  1. file cleanup and dataset test

    @RylieWeaver
    RylieWeaver committed Sep 17, 2024
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  2. unnecessary import

    @RylieWeaver
    RylieWeaver committed Sep 17, 2024
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  3. file cleanup

    @RylieWeaver
    RylieWeaver committed Sep 17, 2024
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  4. add some tests back in

    @RylieWeaver
    RylieWeaver committed Sep 17, 2024
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  5. Restore all tests

    @RylieWeaver
    RylieWeaver committed Sep 17, 2024
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  6. formatting

    @RylieWeaver
    RylieWeaver committed Sep 17, 2024
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  7. check dataset things

    @RylieWeaver
    RylieWeaver committed Sep 17, 2024
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  8. formatting

    @RylieWeaver
    RylieWeaver committed Sep 17, 2024
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  9. Revise paths to be more succinct and Use radius from config

    @RylieWeaver
    RylieWeaver committed Sep 17, 2024
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  10. file restructuring and using hydra radius graph function

    @RylieWeaver
    RylieWeaver committed Sep 17, 2024
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  11. formatting

    @RylieWeaver
    RylieWeaver committed Sep 17, 2024
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  12. renaming

    @RylieWeaver
    RylieWeaver committed Sep 17, 2024
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  13. remove qm9 test

    @RylieWeaver
    RylieWeaver committed Sep 17, 2024
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  14. remove qm9 test

    @RylieWeaver
    RylieWeaver committed Sep 17, 2024
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  15. smaller number samples for test

    @RylieWeaver
    RylieWeaver committed Sep 17, 2024
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  16. Update examples/LennardJones/LJ_inference_plots.py

    @allaffa
    allaffa authored Sep 17, 2024
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  17. use info function

    @RylieWeaver
    RylieWeaver committed Sep 17, 2024
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  18. Unnecessary __init__ file

    @RylieWeaver
    RylieWeaver committed Sep 17, 2024
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  19. Unecessary json args

    @RylieWeaver
    RylieWeaver committed Sep 17, 2024
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