Shen-Lab/LDM-3DG
[ICLR 2024] "Latent 3D Graph Diffusion" by Yuning You, Ruida Zhou, Jiwoong Park, Haotian Xu, Chao Tian, Zhangyang Wang, Yang Shen
This project helps chemists and drug discovery scientists generate new molecular structures in 3D. You input a set of known molecules or, in some cases, a specific protein target, and it outputs novel 2D and 3D molecular structures. It's designed for researchers exploring chemical space to find potential drug candidates or materials with desired properties.
No commits in the last 6 months.
Use this if you need to computationally design novel molecules with specific topological and geometric properties, either unconditionally or to fit a given protein target.
Not ideal if you need to synthesize molecules or perform physical experiments, as this tool focuses solely on computational molecular generation.
Stars
54
Forks
8
Language
Python
License
GPL-3.0
Category
Last pushed
Jun 20, 2024
Commits (30d)
0
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