350 citations · 714 across the 9 of their papers we have counts for
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cs.AI2026
SEISMO: Explanation-Aware, Trajectory-Conditioned LLM Agents for Sample-Efficient Molecular Optimisation
Fabian P. Krüger, Andrea Hunklinger, Adrian Wolny +3
Optimizing molecules to achieve desired properties is a central bottleneck across the chemical sciences, particularly in the pharmaceutical industry, where it underlies the discove…
cs.AI2023★ 33 cited
Models Matter: The Impact of Single-Step Retrosynthesis on Synthesis Planning
Paula Torren-Peraire, Alan Kai Hassen, Samuel Genheden +4
Retrosynthesis consists of breaking down a chemical compound recursively step-by-step into molecular precursors until a set of commercially available molecules is found with the go…