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chaidiscovery / chai-lab

Chai-1, SOTA model for biomolecular structure prediction
https://www.chaidiscovery.com
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Publish details about 'constraint features' #27

Open inflation opened 6 days ago

inflation commented 6 days ago

First of all, thanks for this wonderful release. It's great to have open accessible state-of-the-art foundation models.

I'm very interested in the "Constraints features" part of the model. Do you plan to release model definitions and details about this process?

arogozhnikov commented 6 days ago

Hi @inflation,

you can find details how restraints get passed to the model here and use it to provide a proper AllAtomFeatureContext: https://github.com/chaidiscovery/chai-lab/blob/main/chai_lab/data/features/generators/token_dist_restraint.py

However that requires working with "guts" of the model, and I'd recommend to wait for a more user-friendly way to ingest restraints.