37 citations · 88 across the 9 of their papers we have counts for
6 papers · 1 filter
A Scientific Reasoning Model for Organic Synthesis Procedure Generation
Guoqing Liu, Junren Li, Zihan Zhao +7
Solving computer-aided synthesis planning is essential for enabling fully automated, robot-assisted synthesis workflows and improving the efficiency of drug discovery. A key challe…
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…
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…
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…
Are VAEs Bad at Reconstructing Molecular Graphs?
Hagen Muenkler, Hubert Misztela, Michal Pikusa +3
Many contemporary generative models of molecules are variational auto-encoders of molecular graphs. One term in their training loss pertains to reconstructing the input, yet recons…
Learning to Extend Molecular Scaffolds with Structural Motifs
Krzysztof Maziarz, Henry Jackson-Flux, Pashmina Cameron +5
Recent advancements in deep learning-based modeling of molecules promise to accelerate in silico drug discovery. A plethora of generative models is available, building molecules ei…