37 citations · 88 across the 9 of their papers we have counts for
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cs.LG2024★ 3 cited
Chemist-aligned retrosynthesis by ensembling diverse inductive bias models
Krzysztof Maziarz, Guoqing Liu, Hubert Misztela +8
Chemical synthesis remains a critical bottleneck in the discovery and manufacture of functional small molecules. AI-based synthesis planning models could be a potential remedy to f…
cs.LG2024★ 1 cited
RetroGFN: Diverse and Feasible Retrosynthesis using GFlowNets
Piotr Gaiński, Michał Koziarski, Krzysztof Maziarz +3
Single-step retrosynthesis aims to predict a set of reactions that lead to the creation of a target molecule, which is a crucial task in molecular discovery. Although a target mole…