chemical informatics 1large language models 1reaction classification 1rule generation 1synthetic planning 1
From the 1 of 2 linked papers with an AI index.
2 papers
cs.MA2026
Strategy-first synthesis planning for complex natural products
Daniel Armstrong, Xuan-Vu Nguyen, Octavian Susanu +15
The total synthesis of a complex molecule is among the most demanding intellectual and experimental feats in chemistry: a chemist must plan many steps ahead for how to assemble sim…
cs.AI2026
Agentic generation of verifiable rules for deterministic, self-expanding reaction classification
Daniel Armstrong, Maarten Dobbelaere, Valentas Olikauskas +4
The paper introduces an automated system where multiple large language models classify chemical reactions and generate verifiable reaction rules, expanding a reaction taxonomy from…