🦠 Model Request: DelFTa quantum mechanical properties

miquelduranfrigola commented 2 months ago

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 commented 2 months ago

/approve

github-actions[bot] commented 2 months ago

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[bot] commented 2 months ago

New Model Repository Created! 🎉

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

🔗 ersilia-os/eos9aqt

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miquelduranfrigola commented 2 months ago

I am running into issues while trying to download the files: https://github.com/josejimenezluna/delfta/issues/85

miquelduranfrigola commented 2 months ago

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.

ersilia-os / ersilia