1 citations · 2 across the 7 of their papers we have counts for
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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…