1 citations · 2 across the 7 of their papers we have counts for
8 papers
Mechanistic Reaction Prediction via Discrete Flow Matching on Graph-Structured Electron Occupation
Nguyen Xuan-Vu, Octavian Susanu, Daniel Armstrong +1
Chemical reactions are fundamentally transformations in electron space, yet most machine learning approaches model them either through de novo generation of product molecules or th…
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
Computer-assisted synthesis planning breaks target molecules into accessible precursors using large libraries of reaction rules that assign each transformation a deterministic, int…
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 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…
TempRe: Template generation for single and direct multi-step retrosynthesis
Nguyen Xuan-Vu, Daniel P Armstrong, Zlatko Jončev +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…
Tango*: Constrained synthesis planning using chemically informed value functions
Daniel Armstrong, Zlatko Joncev, Jeff Guo +1
Computer-aided synthesis planning (CASP) has made significant strides in generating retrosynthetic pathways for simple molecules in a non-constrained fashion. Recent work introduce…