1 citations · 2 across the 3 of their papers we have counts for
4 papers
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…
Teaching Language Models Mechanistic Explainability Through MechSMILES
Théo A. Neukomm, Zlatko Jončev, Philippe Schwaller
Chemical reaction mechanisms are the foundation of how chemists evaluate reactivity and feasibility, yet current Computer-Assisted Synthesis Planning (CASP) systems operate without…
SynthStrategy: Extracting and Formalizing Latent Strategic Insights from LLMs in Organic Chemistry
Daniel Armstrong, Zlatko Jončev, 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…
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…