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Implement representation block of DimNet++ #290

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Implement representation block of DimNet++ #290

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@AnnaPicha AnnaPicha commented Oct 18, 2024 •
edited by wiederm
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This PR sets up the skelleton infrastructure for DimNet++ architecture and outlines the different parts of the system representation used by the DImNEt++ architecture.

The representation block contains:

  • spherical bessel basis
  • angular vessel basis
  • message embedding

This includes a cutoff function.

Pull Request Checklist

  • Includes appropriate unit test(s)
  • Appropriate docstring(s) added/updated
  • Appropriate .rst doc file(s) added/updated
  • PR is ready for review

@AnnaPicha
initial skeleton implementation of dim(e)netpp. uses a lot of placeho…
0e0d751 
…lder for now, but model initialization passes.
@AnnaPicha AnnaPicha added the enhancement New feature or request label Oct 18, 2024
@AnnaPicha AnnaPicha marked this pull request as draft October 18, 2024 11:34
@wiederm wiederm changed the title Implementing dimenetpp Implement representation block of DimNet++ Oct 21, 2024
@wiederm wiederm assigned AnnaPicha and unassigned AnnaPicha Oct 21, 2024
@AnnaPicha AnnaPicha marked this pull request as ready for review October 21, 2024 09:34
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wiederm reviewed Oct 23, 2024
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AnnaPicha commented Oct 24, 2024
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