recursionpharma/gflownet
GFlowNet library specialized for graph & molecular data
This tool helps researchers in chemistry and materials science efficiently design new molecules. It takes your desired molecular properties as input and generates novel molecular structures that meet those criteria. This is for scientists exploring new compounds for drug discovery, material science, or other applications requiring specific chemical structures.
283 stars. No commits in the last 6 months.
Use this if you need to generate diverse chemical structures that are optimized for specific properties, rather than screening existing databases.
Not ideal if you are only looking to analyze or categorize pre-existing molecular structures, or if your primary focus is on continuous, non-discrete data.
Stars
283
Forks
52
Language
Python
License
MIT
Category
Last pushed
Jun 06, 2025
Commits (30d)
0
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