Write a notebook on a drug/molecule use case

[Tristan Bilot]

Experts in the field of drug design/molecule prediction with GNNs could be interested in writing a notebook on leveraging mlx-graphs in this field.
We can implement required datasets/features if needed.

[Francesco Farina]

As a guide, an example for QM predictions is here. It would be great to have one on drug/molecule design

[guillaume godin]

I add an example for ESOL here, thegodone@0c86b35
can you explain me why the dataset is not reconized ? Do I need to use exactly the same process as in datasets/tu_dataset.py ? Or can we do it without that for custom data is would be more logical I think to have a independant process

[Christian Geils]

Hi, I have some experience with chemical property prediction and GNNs and am interested in this. Never contributed to an open source project before, should I contact you @francescofarina and run some ideas by you?

Thanks!

[Francesco Farina]

Hi, I have some experience with chemical property prediction and GNNs and am interested in this. Never contributed to an open source project before, should I contact you @francescofarina and run some ideas by you?

Thanks!

Hey @cgeils25 - sure, that would be great! Feel free to join our discord and ping me there ;)