MinkaiXu/GeoDiff
Implementation of GeoDiff: a Geometric Diffusion Model for Molecular Conformation Generation (ICLR 2022).
This project helps chemists and drug designers generate diverse and realistic 3D atomic structures (conformations) for molecules. You input a molecule's basic chemical structure, and it outputs multiple possible 3D shapes the molecule could adopt. This is ideal for researchers in drug discovery, materials science, or computational chemistry who need to explore molecular geometry.
406 stars. No commits in the last 6 months.
Use this if you need to computationally predict a variety of stable 3D arrangements for a given molecule to understand its behavior or design new compounds.
Not ideal if you are looking for a tool to simulate molecular dynamics or predict specific interactions between molecules.
Stars
406
Forks
87
Language
Python
License
MIT
Category
Last pushed
May 17, 2023
Commits (30d)
0
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