3 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.LG2026
Teaching Language Models Mechanistic Explainability Through MechSMILES
Théo A. Neukomm, Zlatko JonÄev, 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…
cs.AI2025
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…