Data Science and AI TIG

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  • 1.  Reaction Optimisation using AI

    Posted 01-31-2024 06:49 PM

    Hi Everyone!

    Three of us just graduated from Cambridge, we're looking into Reaction Optimisation and are very curious what people are doing and how?

    We've developed some documentation on what we're trying to do here: Welcome to Yoneda Optimize! - Yoneda Optimize 1.0.0 documentation

    Would be very grateful for people's thoughts and we're very happy to help with any AI questions we can! If anyone is doing any kind of reaction optimisation or knows someone who does it would be awesome to talk!

    Yonedalabs remove preview
    Welcome to Yoneda Optimize! - Yoneda Optimize 1.0.0 documentation
    View this on Yonedalabs >



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    Daniel Vlasits
    University of Cambridge
    CAMBRIDGE
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  • 2.  RE: Reaction Optimisation using AI

    Posted 02-02-2024 07:10 PM

    Hi Daniel,

    This looks really neat. I don't do reaction optimizations myself, but I've done different kinds of DoE and optimizations; a tool like this could have been quite useful.

    It's a bit outside the scope, but have you considered integrating this with a reaction planner or a retrosynthetic analysis tool? I would imagine it would be useful to see the optimizations at each step of a multi-step reaction, especially where the yield of one reaction will influence the yield of the next reaction.



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    Ian Kerman
    Data Science and AI SIG Co-Chair, SLAS
    Data Science & AI Solutions Architect, Certara
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  • 3.  RE: Reaction Optimisation using AI

    Posted 02-03-2024 03:27 PM

    Hi Ian!

    Yes that is very interesting, and something we're looking into, to make the tool more complete. 

    Do you think you know someone who does reaction optimisation we could talk to?



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    Daniel Vlasits
    University of Cambridge
    CAMBRIDGE
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  • 4.  RE: Reaction Optimisation using AI

    Posted 02-03-2024 08:25 PM

    Hi Daniel,

    When you say "someone who does reaction optimisation" I assume you mean someone who actually does it in a lab, right? Unfortunately most of my contacts are on the software side of things. I'll reach out thought and see if I can find someone. What are you hoping to discuss? Are you looking for a beta tester?

    As a side note, have you, and if not, have you thought of presenting your work at an SLAS conference or symposium? 



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    Ian Kerman
    Data Science and AI SIG Co-Chair, SLAS
    Data Science & AI Solutions Architect, Certara
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  • 5.  RE: Reaction Optimisation using AI

    Posted 02-03-2024 10:28 PM

    Hi Ian,

    Yes a beta tester would be awesome either a person / company that does it in the lab. We're trying to figure out how important it is to speed up reaction optimisation, as we'd like to go into generating proprietary data to train more powerful models. 

    Presenting at a SLAS conference would be great, how would we go about that? 



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    Daniel Vlasits
    University of Cambridge
    CAMBRIDGE
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  • 6.  RE: Reaction Optimisation using AI

    Posted 05-09-2024 03:54 AM

    Congrats on graduating! Your project sounds cool. I checked out your docs. Looks interesting! If anyone's into AI and reaction optimization, they should chat with you. Good luck with Yoneda Optimize!

    leena Smith



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    Leena Smith
    IBM
    New York NY
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  • 7.  RE: Reaction Optimisation using AI

    Posted 07-09-2024 01:24 AM

    How can I join this?



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    Jacob Azerlatt
    Oil Company Uganda
    Kampala
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  • 8.  RE: Reaction Optimisation using AI

    Posted 07-11-2024 07:49 AM

    Hi Jacob,

    Could you send me an email at daniel@yonedalabs.com!

    Thanks!



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    Daniel Vlasits
    University of Cambridge
    CAMBRIDGE
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  • 9.  RE: Reaction Optimisation using AI

    Posted 04-25-2025 05:08 AM

    I've witnessed firsthand how U.S. government policy shifts can significantly influence our field. The recent move towards immediate open access for federally funded research, eliminating the 12-month embargo, is a commendable step towards transparency and wider dissemination of knowledge.

    However, the concurrent budget cuts to pivotal agencies like the NIH and NSF raise concerns about the sustainability of ongoing and future research projects. Balancing open access with adequate funding is crucial to ensure that the quality and quantity of research are not compromised.

    It's imperative for our community to engage in discussions and provide feedback, such as participating in the SLAS survey, to help shape policies that support both open science and robust research funding.

    #LifeSciences #ResearchPolicy #OpenAccess #SLAS



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    James Mathew
    Freelancer
    Jamaica NY
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