From the 1 of 6 linked papers with an AI index.
6 papers
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…
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…
Synthelite: Chemist-aligned and feasibility-aware synthesis planning with LLMs
Nguyen Xuan-Vu, Daniel Armstrong, Milena Wehrbach +3
Computer-aided synthesis planning (CASP) has long been envisioned as a complementary tool for synthetic chemists. However, existing frameworks often lack mechanisms to allow intera…
SynthStrategy: Extracting and Formalizing Latent Strategic Insights from LLMs in Organic Chemistry
Daniel Armstrong, Zlatko JonÄev, Andres M Bran +1
Modern computer-assisted synthesis planning (CASP) systems show promises at generating chemically valid reaction steps but struggle to incorporate strategic considerations such as…
TempRe: Template generation for single and direct multi-step retrosynthesis
Nguyen Xuan-Vu, Daniel P Armstrong, Zlatko JonÄev +1
Retrosynthesis planning remains a central challenge in molecular discovery due to the vast and complex chemical reaction space. While traditional template-based methods offer tract…
Chemical reasoning in LLMs unlocks strategy-aware synthesis planning and reaction mechanism elucidation
Andres M Bran, Theo A Neukomm, Daniel P Armstrong +2
While automated chemical tools excel at specific tasks, they have struggled to capture the strategic thinking that characterizes expert chemical reasoning. Here we demonstrate that…