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
RT @drecmb: I'll be presenting at the #AI4Mat and #llmreasoning workshops, our work on reasoning in LLMs, with @TheoNeukomm . 🧵: https://t.….
github.com
Contribute to schwallergroup/steer development by creating an account on GitHub.
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RT @SchwallerGroup: Quick maths 🧮: In a lab of 25 people from 15+ countries, what's the probability that two share the same birthday —🗓️ 25….
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RT @6ojaHa: 🚨New preprint!.✨My precious✨ GOLLuM: GP-Optimized LLMs for Bayesian Optimization — the first of its kind!.LLMs as deep kernels….
arxiv.org
Large Language Models (LLMs) can encode complex relationships in their latent spaces, yet harnessing them for optimization under uncertainty remains challenging. We address this gap with a novel...
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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? Last/🧵.
arxiv.org
While machine learning algorithms have been shown to excel at specific chemical tasks, they have struggled to capture the strategic thinking that characterizes expert chemical reasoning, limiting...
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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 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 .
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RT @SchwallerGroup: LIAC has a newcomer, oh I mean Neukomm(er) Theo! @TheoNeukomm just defended his Master's thesis and is officially joini….
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RT @gabepgomes: the @SchwallerGroup 🤝 @gpggrp alliance commences with the arrival of @TheoNeukomm! bringing a bit of @EPFL_en to @CarnegieM….
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RT @SchwallerGroup: 🚀 The LIAC team is at #NeurIPS2023! Engage with our team's innovative work and check out our line-up for today! 👇 https….
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RT @6ojaHa: Welcome to CHAOS! 🤯 Chemical additive optimization screaming 😱 using Bayesian optimization! Nо, not the Openai drama🍿but now th….
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