docs(NaviDiv): add NaviDiv diversity monitoring tutorial and integrat…#344
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pregHosh wants to merge 1 commit intoMolecularAI:mainfrom
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docs(NaviDiv): add NaviDiv diversity monitoring tutorial and integrat…#344pregHosh wants to merge 1 commit intoMolecularAI:mainfrom
pregHosh wants to merge 1 commit intoMolecularAI:mainfrom
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Many thanks. This looks very interesting. It will take some time though until I'll be able to review. |
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Hello there,
I have put together a tutorial for NaviDiv, a framework my colleagues and I at LCMD (EPFL) recently published in Digital Discovery. It can help users monitor and control chemical diversity during RL optimization with the REINVENT4.
What this PR adds:
Documentation: A README.md covering installation, both the Streamlit app (for analysing generated molecules interactively) and the REINVENT4 integration (for live diversity constraints during RL), plus a reference table of diversity constraints and tuning parameters.
Runnable examples: Ready-to-use configs and scripts for:
Paper: https://doi.org/10.1039/D5DD00487J
Repository: https://github.com/LCMD-epfl/NaviDiv
Please let me know if you would like me to adjust anything or add more detail to any section.