MinkaiXu/GeoLDM
Geometric Latent Diffusion Models for 3D Molecule Generation
This project helps chemists, materials scientists, and drug discovery researchers design new 3D molecules. It takes a desired set of molecular properties (like charge or energy levels) and generates novel, stable 3D molecular structures. The end-user is a researcher looking to explore chemical space for drug candidates or new materials with specific characteristics.
273 stars. No commits in the last 6 months.
Use this if you need to computationally generate new 3D molecular structures tailored to specific chemical properties, beyond just small molecules like those in the QM9 dataset, including larger drug-like molecules.
Not ideal if you are looking to predict properties of existing molecules or simulate their behavior, rather than generate entirely new structures.
Stars
273
Forks
49
Language
Python
License
MIT
Category
Last pushed
Jun 09, 2023
Commits (30d)
0
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