Theo Neukomm
@TheoNeukomm
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PhD candidate in LIAC at EPFL (@SchwallerGroup) - Machine Teacher I guess, driven by ML in chemistry and other domains of AI.
Lausanne, Switzerland
Joined May 2023
I'll be presenting at the #AI4Mat and #llmreasoning workshops, our work on reasoning in LLMs, with @TheoNeukomm 🧵: https://t.co/X8ecpyvNmD 📎: https://t.co/O894Im0sE6 🧑💻:
github.com
Contribute to schwallergroup/steer development by creating an account on GitHub.
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 🌟 1/ @TheoNeukomm @d_armstr @ZJoncev @pschwllr
https://t.co/O894IlZUOy
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Quick maths 🧮: In a lab of 25 people from 15+ countries, what's the probability that two share the same birthday —🗓️ 25 April— and they're both at #ICLR2025 🇸🇬? Drop your estimate below, or just wish @6ojaHa 🇷🇸 and @TheoNeukomm 🇨🇭 a huge happy birthday! 🎉🎂🥳🎁🍰
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🔥 AutoAdsorbate 🔥 has been the workhorse of high throughput computation in heterogeneous catalysis modeling and ML @BASF for the previous few years. 🧵 Now it is available open source! #MatSci #CompChem Preprint: https://t.co/KzkAzkKx0D Code: https://t.co/p0nfGeDNzc
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🚨New preprint! ✨My precious✨ GOLLuM: GP-Optimized LLMs for Bayesian Optimization — the first of its kind! LLMs as deep kernels in GPs jointly optimized via marginal likelihood → implicit metric learning, calibrated uncertainty & superior sampling 🚀 📄
arxiv.org
Scientific discovery increasingly depends on efficient experimental optimization to navigate vast design spaces under time and resource constraints. Traditional approaches often require extensive...
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Exciting new preprint! 🧪🤖 Our work shows how LLMs can steer search processes in chemistry! Great collaboration with: @drecmb @TheoNeukomm @d_armstr and @pschwllr in amazing @SchwallerGroup at @EPFL_en Check the demo for steerable retrosynthesis 🍿👇
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Finally, I’d like to thank my PI and coworkers, what an exciting time to be in the @SchwallerGroup! Special thanks as well to my sponsors @intel x @merckgroup! You want to know even more about our work? https://t.co/aRugjK34Zz Last/🧵
arxiv.org
While automated chemical tools excel at specific tasks, they have struggled to capture the strategic thinking that characterizes expert chemical reasoning. Here we demonstrate that large language...
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Recently released LLMs were surprisingly good at adapting and understanding the task, even given this unusual environment to work with. 5/🧵
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The approach on mechanisms in this paper is to consider arrow pushing as a game that follows some rules, defining a state/action space and allowing the LLM to play the role of a critic, guiding the search with its chemical knowledge. 4/🧵
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In this work, we are showcasing how LLMs can be useful on multiple scales, by making them work on retrosynthesis ⬅️ , and on chemical mechanisms ⚙️. I am particularly happy to have worked on the mechanism part, where a lot of exciting research is being done. 3/🧵
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Have you ever struggled to encode a chemical concept into a computer even though you could simply explain it in words? Our Steer framework might be the exact tool you are looking for. Steer paves the way to a powerful use of LLMs with traditional search methods in chemistry. 2/🧵
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We just released a preprint with my wonderful coworkers @drecmb @d_armstr @ZJoncev @pschwllr showcasing how LLMs can refine a search in the chemical space using natural language as their compass. Preprint can be found at https://t.co/aRugjK34Zz, more on that below: 1/🧵
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 🌟 1/ @TheoNeukomm @d_armstr @ZJoncev @pschwllr
https://t.co/O894IlZUOy
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LIAC has a newcomer, oh I mean Neukomm(er) Theo! @TheoNeukomm just defended his Master's thesis and is officially joining our lab in September as a PhD student! 🤩🤩 Thank you Theo for bringing your awesomeness to the lab alongside the free drinks 🧉🍻🥳
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the @SchwallerGroup 🤝 @gpggrp alliance commences with the arrival of @TheoNeukomm! bringing a bit of @EPFL_en to @CarnegieMellon.
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🚀 The LIAC team is at #NeurIPS2023! Engage with our team's innovative work and check out our line-up for today! 👇
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Welcome to CHAOS! 🤯 Chemical additive optimization screaming 😱 using Bayesian optimization! Nо, not the Openai drama🍿but now that it's finally over (I hope) I can share our paper that just got published in Digital Discovery! 📜 https://t.co/s1j18ma0Cl 💻 https://t.co/wxD3J9VVyC
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