ersilia-os / ersilia

The Ersilia Model Hub, a repository of AI/ML models for infectious and neglected disease research.
https://ersilia.io
GNU General Public License v3.0
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🦠 Model Request: Projections against ChemDiv #1375

Open miquelduranfrigola opened 3 days ago

miquelduranfrigola commented 3 days ago

Model Name

Chemical space 2D projections against ChemDiv

Model Description

This tool performs PCA, UMAP and tSNE projections taking a 100k ChemDiv diversity set as a chemical space of reference. The Ersilia Compound Embeddings as used as descriptors. Four PCA components and two UMAP and tSNE components are returned.

Slug

chemical-space-projections-chemdiv

Tag

Descriptor

Publication

https://www.chemdiv.com/catalog/diversity-libraries/representative-diversity-libraries-out-of-1-6m-stock/

Source Code

https://github.com/ersilia-os/compound-embedding

License

GPL-3.0-or-later

miquelduranfrigola commented 3 days ago

/approve

github-actions[bot] commented 3 days ago

New Model Repository Created! 🎉

@miquelduranfrigola ersilia model respository has been successfully created and is available at:

🔗 ersilia-os/eos2db3

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