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Can this model be used for molecule generation?

Open Atomu2014 opened this issue 6 months ago • 1 comments

Hi,

I've heard of this strong model which can learn atomic coordinates. Now I want to adapt this model for my project, but I find the code is a bit complicated and hard to follow. (The paper also contains some concepts hard to understand)

I want to make sure, if this model can learn the following task:

**INPUTS**: protein_atom_pos, protein_atom_types, init_molecule_pos, init_molecule_types
**OUTPUTS**: molecule_pos, molecule_types

In another word, I want to learn the molecule given protein pocket, known as Structure-based Drug Design.

Please help me verify if this model suitable for SE(3)-invariant molecule learning, and indicate the relavant code pieces.

Thanks!

Atomu2014 avatar Dec 21 '23 09:12 Atomu2014