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ehoogeboom / e3_diffusion_for_molecules

MIT License
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Trained model available? #2

Closed hjuinj closed 2 years ago

hjuinj commented 2 years ago

Hi,

Thank you for this work. I am wondering if you will release the trained GEOM EDM model in the future?

ehoogeboom commented 2 years ago

It is located here: https://github.com/ehoogeboom/e3_diffusion_for_molecules/tree/main/outputs/edm_geom_drugs

hjuinj commented 2 years ago

thank you, would it be possible for you to describe how I can try the GEOM EDM model to generate conformers for a set of molecules of my choice (not in the GEOM or QM9 set)?

ehoogeboom commented 2 years ago

Sorry I missed this message, yes it might be possible but you would have to do something as given here (see the discussion https://github.com/ehoogeboom/e3_diffusion_for_molecules/issues/3)

Alternatively, you might be looking for a model just for conformation generation, such as GeoDiff. Those models take in the molecular graph as input, and generate possible conformations for them.