Theo Neukomm
@TheoNeukomm
PhD candidate in LIAC at EPFL (@SchwallerGroup) - Machine Teacher I guess, driven by ML in chemistry and other domains of AI.
95 Following 73 Followers 18 Posts
Latest posts 2
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 arxiv.org/abs/2503.08537, 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 🌟
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@TheoNeukomm @d_armstr @ZJoncev @pschwllr
arxiv.org/abs/2503.08537View quoted post on X
