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.

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

allow additional features in embedding #204

Merged
merged 22 commits into from
Jul 25, 2024
Merged

Conversation

wiederm
Copy link
Member

@wiederm wiederm commented Jul 19, 2024

Description

This PR adds a new feature that will allow to embed additional per-atom (e.g. partial charge, spin) and per-system properties (e.g. total charge). The approach is similar to what is outlined in this PR.

The idea is to construct a feature vector containing nuclear charges and appending other per-system or per-atom properties, mixing these properties in a linear layer that will return a tensor that is then passed to the embedding layer. This doesn't require any change to the current architecture of the models.

Todos

  • add toml config parsing
  • construct feature vector

Status

  • Ready to go

@wiederm wiederm self-assigned this Jul 19, 2024
@wiederm wiederm added the enhancement New feature or request label Jul 19, 2024
@wiederm wiederm marked this pull request as ready for review July 21, 2024 21:37
@wiederm wiederm enabled auto-merge (squash) July 25, 2024 13:22
@wiederm wiederm disabled auto-merge July 25, 2024 13:22
@wiederm wiederm merged commit 8e4e5b1 into main Jul 25, 2024
3 of 5 checks passed
@wiederm wiederm deleted the feature-embed-additional-features branch July 25, 2024 13:22
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Labels
enhancement New feature or request
Projects
None yet
Development

Successfully merging this pull request may close these issues.

1 participant