37 citations · 48 across the 3 of their papers we have counts for
3 papers
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…
RGFN: Synthesizable Molecular Generation Using GFlowNets
Michał Koziarski, Andrei Rekesh, Dmytro Shevchuk +6
Generative models hold great promise for small molecule discovery, significantly increasing the size of search space compared to traditional in silico screening libraries. However,…
Re-evaluating Retrosynthesis Algorithms with Syntheseus
Krzysztof Maziarz, Austin Tripp, Guoqing Liu +5
Automated Synthesis Planning has recently re-emerged as a research area at the intersection of chemistry and machine learning. Despite the appearance of steady progress, we argue t…