Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Jump to bottom

Implement representation block of DimNet++ #290

Open
wants to merge 15 commits into
base: main
Choose a base branch
from
Open

Implement representation block of DimNet++ #290

wants to merge 15 commits into from

Conversation

AnnaPicha
Copy link
Collaborator

@AnnaPicha AnnaPicha commented Oct 18, 2024 •
edited by wiederm
Loading

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
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Reviewers

@wiederm wiederm wiederm left review comments

At least 1 approving review is required to merge this pull request.

Assignees

@wiederm wiederm

@AnnaPicha AnnaPicha

Labels
enhancement New feature or request
Projects
None yet
Milestone
No milestone
Development

Successfully merging this pull request may close these issues.
2 participants
@AnnaPicha @wiederm