iiinova — where your digital self keeps evolving

Andres M Bran @andresbran.bsky.social · 27/05/2025

Its always nice to meet old (and a lot of new!) friends! Last week I talked at @dcl-ethz.bsky.social for their Data+ML lunch about our latest research (arxiv.org/abs/2503.08537) Thank you so much @spschmid.bsky.social and @valencekjell.com for the invitation, first time for me at @ethz.ch 🤩

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Andres M Bran @andresbran.bsky.social · 27/05/2025

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Andres M Bran @andresbran.bsky.social · 24/04/2025

Thank you Kjell for the mention ❤️ Would definitely love to contribute! @benblaiszik.bsky.social I would have to do major updates to the almost-2-year-old presentation Kjell saw 😅

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Reposted by Andres M Bran

Philippe Schwaller @pschwllr.bsky.social · 12/03/2025

New preprint from the Schwaller group! We investigate the chemical reasoning of LLMs on synthesis routes (up to 26 steps) and reaction mechanisms. Claude 3.7 performs impressively well. - LLMs for direct outcome prediction ❌ - Search algorithms + LLMs 🤩 Congrats to the team! 🙌 #chemsky ⬇️

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Andres M Bran @andresbran.bsky.social · 12/03/2025

Here's a small gif illustrating the idea 😋

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Andres M Bran @andresbran.bsky.social · 12/03/2025

Huge thanks to all the authors Theo Neukomm, Daniel Armstrong, @zlatkojoncev.bsky.social, @pschwllr.bsky.social at LIAC-EPFL. Also NCCR for supporting this work

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Andres M Bran @andresbran.bsky.social · 12/03/2025

From the fundamental stuff to larger scales, LLMs might already be enough for searching thru complex chemical spaces. 🔍 LLMs are allowing us not only to better solve older problems, but also to propose and solve new ones, with new and exciting UXs! 🚀⚡ 7/8

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Andres M Bran @andresbran.bsky.social · 12/03/2025

We also tackled mechanism determination, with also great results from Theo Neukomm! LLMs are also quite good at guiding search for mechanisms. The cooler thing is that, as with synthesis, arbitrary inputs can be given in, to guide the search, all in words! 6/8

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Andres M Bran @andresbran.bsky.social · 12/03/2025

It is quite impresive to see some of the responses - like Claude-3.7's analysis of some historical routes for strychnine! @zlatkojoncev.bsky.social certified 👌 5/8

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Andres M Bran @andresbran.bsky.social · 12/03/2025

We made a small benchmark for this task **steerable synthesis planning**, with several targets and prompts, and the results are quite impresive! Larger models are quite good at the task 🚀, with newer versions improving rapidly. A small model like gpt-4o-mini is not as good tho 4/8

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Andres M Bran @andresbran.bsky.social · 12/03/2025

In synthesis planning, we input mol. and the output are some routes, with no restrictions. But what if I want to specify details? - see img In our work, users can specify a query, and during search the LLM selects only aligned solutions - working as a zero-shot value function! 3/8

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Andres M Bran @andresbran.bsky.social · 12/03/2025

Many tasks in chemistry can be tackled through search, like synthesis planning, mechanism determination, molecular design, etc... Current methods rely on designed or learned value functions, but what if LLMs already know all of this? and how can we exploit it? 2/8

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Andres M Bran @andresbran.bsky.social · 12/03/2025

LLMs are pretty bad at writing molecules, but quite good at analyzing mols and reactions! In our new work we use LLMs+search in chemical tasks, unlocking steerable synth. planning and mechanism prediction 🌟 Chehck out the paper 👉 arxiv.org/abs/2503.08537 1/8

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Andres M Bran @andresbran.bsky.social · 04/12/2024

Special thanks to all the organizers, @benblaiszik.bsky.social @kj-schmidt.bsky.social @kjablonka.com @pepe-marquez.bsky.social @defnecirci.bsky.social for this amazing event and for the incredible effort in making this paper a reality!

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Andres M Bran @andresbran.bsky.social · 04/12/2024

Thanks also to @pschwllr.bsky.social and Victor Sabanza Gil with whom we organized the whole on-site event 🩷 🚀 To all participants, congratulations on your hard work and achievements!

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Andres M Bran @andresbran.bsky.social · 04/12/2024

Shoutout to @mlederbauer.bsky.social and @pschwllr.bsky.social with #GlossaGen Jan Weinreich with #GeometricGeniuses and the big team including Anna Borisova Marcel Moran Calderon Mark Tropin Rob Mills Yi ZHANG Stefan Peters and myself @andresbran.bsky.social for #MCPeptide.

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Andres M Bran @andresbran.bsky.social · 04/12/2024

Out of all the groups that we hosted in #Lausanne, **3** of them won prices with their projects (out of 34 amazing projects!), an incredible feat showing the huge talent pool we have over here!

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Andres M Bran @andresbran.bsky.social · 04/12/2024

Back in May, we hosted an on-site hub here in #Lausanne at @epfl-ai-center.bsky.social, generously supported by #LIAC (the @pschwllr.bsky.social group), and our sponsors Atinary, EPFL AI Center and El Tony Mate. Thank you very much Loïc Roch and Hermann Tribukait for your invaluable support 🫶!

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Andres M Bran @andresbran.bsky.social · 04/12/2024

Exciting news! 🔥🤩 The second LLM Hackathon for Applications in Materials Science and Chemistry has resulted in a preprint! 🔥🚀 Check out the paper here arxiv.org/abs/2411.15221 and a short version of all the projects in this Twitter thread twitter.com/BenBlaiszik/... #AI #AI4Materials #AI4Chem

arxiv.org

Reflections from the 2024 Large Language Model (LLM) Hackathon for Applications in Materials Science and Chemistry

Here, we present the outcomes from the second Large Language Model (LLM) Hackathon for Applications in Materials Science and Chemistry, which engaged participants across global hybrid locations, resul...

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Reposted by Andres M Bran

Philippe Schwaller @pschwllr.bsky.social · 02/12/2024

We are hiring (resharing appreciated)! Given recent successful grant applications (I got my SNSF Starting Grant 🚀), we are extending the LIAC team with multiple openings (PhD/postdoc) for 2025. Apply now (deadline: December 20th) by filling in this form: forms.fillout.com/t/eq5ADAw3kkus. #ChemSky

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Reposted by Andres M Bran

Ben Blaiszik @benblaiszik.bsky.social · 26/11/2024

For those of you looking for a big helping of LLMs for Thanksgiving, here you go! 🤖🦃 📝 arxiv.org/abs/2411.15221 We release 34 examples demonstrating applications of LLMs in materials science and chemistry across: 🔶molecular and material property prediction; 🔷molecular and material design; ...

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