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mlx-graphs / mlx-graphs

Graph Neural Network library made for Apple Silicon
https://mlx-graphs.github.io/mlx-graphs/
MIT License
164 stars 12 forks source link

Write a notebook on a drug/molecule use case #129

Open TristanBilot opened 7 months ago

TristanBilot commented 7 months ago

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.

francescofarina commented 7 months ago

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

thegodone commented 7 months ago

I add an example for ESOL here, https://github.com/thegodone/mlx-graphs/commit/0c86b353b82c89aff4e449156538ff6c7f6d389a 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

cgeils25 commented 3 months ago

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!

francescofarina commented 3 months ago

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 ;)