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deepmodeling / Uni-Mol

Official Repository for the Uni-Mol Series Methods
MIT License
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How to reimplement with other molecular feature #286

Open legendzzy opened 3 weeks ago

legendzzy commented 3 weeks ago

Hi! I am wondering if it is possible to do the pretraining/finetuning for unimol with other extra features (like atom attributes)? And how to do it? I would appreciate it a lot if you can help answer it.

Naplessss commented 3 weeks ago

you can refer to Uni-Mol+ or Uni-Mol2, we add some extra features( atom, bond etc.) in these backbones.

legendzzy commented 3 weeks ago

Thanks for your reply, I will have a check.

legendzzy commented 3 weeks ago

Hi, I have seen that there are other features for each atom in uni-mol2. If it is possible may I ask how to use such atom feature in unimol finetuning? Because there are many code modules in the whole project, it is a little bit complicated for me to figure out.