🦠 Model Request: DelFTa quantum mechanical properties

[miquelduranfrigola]

Model Name

DelFTa quantum mechanical properties prediction

Model Description

DelFTa predicts quantum-mechanical properties of drug-like molecules. It uses 3D message-passing neural networks trained on the QMugs dataset of quantum-mechanical properties, and can predict formation and orbital energies, dipoles, Mulliken partial charges and Wiberg bond orders.

Slug

delfta-qm

Tag

No response

Publication

https://pubs.rsc.org/en/content/articlehtml/2022/cp/d2cp00834c

Source Code

https://github.com/josejimenezluna/delfta

License

GPL-3.0

[miquelduranfrigola]

/approve

[github-actions]

Workflow Failure ❌

@ (or other maintainers) the /approve workflow has failed. View the logs here for more information:

🔗 Workflow logs

You may need to delete the following repo that was created via this workflow run since the run was not fully successful: ersilia-os/eos868q

[github-actions]

New Model Repository Created! 🎉

@miquelduranfrigola ersilia model respository has been successfully created and is available at:

🔗 ersilia-os/eos9aqt

Next Steps ⭐

Now that your new model respository has been created, you are ready to start contributing to it!

Here are some brief starter steps for contributing to your new model repository:

Note: Many of the bullet points below will have extra links if this is your first time contributing to a GitHub repository

• 🍴 Get started by creating a fork of your new model repository - docs
• 👯 Clone your forked repository - docs
• ✏️ Make edits to your new forked model repository - docs - Edits might include:
  • Updating the README.md file to accurately describe your model
  • Add source code for your model
  • Adding documentation for your model
• 🚀 Open a Pull Request from your forked repository to the original repository. This will allow you to bring your local changes into the new ersilia model repository that was just created! - docs

Additional Resources 📚

• CONTRIBUTING.md
• About Pull Requests
• About Forks

If you have any questions, please feel free to open an issue and get support from the community!

[miquelduranfrigola]

I am running into issues while trying to download the files: josejimenezluna/delfta#85

[miquelduranfrigola]

The above issue has been solved but the model is slow. We need to reconsider whether we want to include it in the Ersilia Model Hub.