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Differentiation Infrastructure in Deepchem Tutorial #3912

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merged 24 commits into from May 17, 2024

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GreatRSingh
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Description

Fix #(issue)

Type of change

Please check the option that is related to your PR.

  • Bug fix (non-breaking change which fixes an issue)
  • New feature (non-breaking change which adds functionality)
  • Breaking change (fix or feature that would cause existing functionality to not work as expected)
    • In this case, we recommend to discuss your modification on GitHub issues before creating the PR
  • Documentations (modification for documents)

Checklist

  • My code follows the style guidelines of this project
    • Run yapf -i <modified file> and check no errors (yapf version must be 0.32.0)
    • Run mypy -p deepchem and check no errors
    • Run flake8 <modified file> --count and check no errors
    • Run python -m doctest <modified file> and check no errors
  • I have performed a self-review of my own code
  • I have commented my code, particularly in hard-to-understand areas
  • I have made corresponding changes to the documentation
  • I have added tests that prove my fix is effective or that my feature works
  • New unit tests pass locally with my changes
  • I have checked my code and corrected any misspellings

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Explain output.

Add conclusion as well.


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@rbharath rbharath Mar 25, 2024

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Add a general introduction here. Provide general scientific context. What are we adding to DeepChem and why?

Also, please coordinate with Rida to have her do a pass through the tutorial for writing style help


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@rbharath rbharath Mar 25, 2024

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The font here is weird; can you make it the usual font for the tutorials?

Make the title "Broyden's First Method" and not "Broyden1 method." Make sure capitalization etc is correct on titles for sections


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i was using html tags, i will revert back to normal.

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Add a conclusion paragraph before this if possible


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okay

@GreatRSingh
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@rida151 @aaronrockmenezes I have done the recommended fixes, for anymore improvement please tell.

@rbharath Ready For Review.

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LGTM

1. broyden second method
2. Added more docs
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@GreatRSingh Can you add this to the rendering order so it gets rendered on the website?

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Done

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@rbharath rbharath May 1, 2024

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Nit: fix capitalization on the title.

Let's remove the part about advancing scientific knowledge etc; too vague and doesn't teach the reader concrete skills


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Done

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@rbharath rbharath May 1, 2024

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Introduce the equation before jumping into code here


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@rbharath rbharath May 1, 2024

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Explain the types of deep architectures these primitives could be useful in. For example, DFT. I think there are also deep implicit methods that use root finding as part of the architecture. Also some of the neural ODE style papers. Add citations. Be explicit and precise


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Done

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LGTM, good to merge once CI is clear.

@GreatRSingh is this safe to merge in (no CI failures etc)?

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LGTM, good to merge once CI is clear.

@GreatRSingh is this safe to merge in (no CI failures etc)?

Yes its safe to merge. There is a mypy failure but its not related to this PR.

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LGTM

@rbharath rbharath merged commit 67e662b into deepchem:master May 17, 2024
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5 participants