37 citations · 88 across the 9 of their papers we have counts for
9 papers
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…
Nature Language Model: Deciphering the Language of Nature for Scientific Discovery
Yingce Xia, Peiran Jin, Shufang Xie +43
Foundation models have revolutionized natural language processing and artificial intelligence, significantly enhancing how machines comprehend and generate human languages. Inspire…
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…
Retro-fallback: retrosynthetic planning in an uncertain world
Austin Tripp, Krzysztof Maziarz, Sarah Lewis +2
Retrosynthesis is the task of planning a series of chemical reactions to create a desired molecule from simpler, buyable molecules. While previous works have proposed algorithms to…
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…
Retrosynthetic Planning with Dual Value Networks
Guoqing Liu, Di Xue, Shufang Xie +7
Retrosynthesis, which aims to find a route to synthesize a target molecule from commercially available starting materials, is a critical task in drug discovery and materials design…
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…