BioinfoMachineLearning/bio-diffusion
A geometry-complete diffusion generative model (GCDM) for 3D molecule generation and optimization. (Nature CommsChem)
This project helps chemists and drug designers generate new, stable 3D molecular structures or optimize existing ones with specific properties. You input parameters for the desired molecule type or target properties, and it outputs files containing novel 3D molecular geometries. This is ideal for computational chemists, medicinal chemists, and materials scientists in early-stage research and development.
233 stars. No commits in the last 6 months.
Use this if you need to rapidly explore chemical space by generating new drug-like molecules or fine-tuning molecular structures for enhanced stability or specific chemical properties.
Not ideal if you need to perform high-throughput screening of existing molecule libraries or require detailed quantum mechanical simulations of molecular interactions.
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233
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31
Language
Python
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Last pushed
May 30, 2025
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