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Author

X. Nguyen

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Preprint Aug 2026

Strategy-first synthesis planning for complex natural products

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 simple building blocks into an intricate target, devise backup strategies, and anticipate procedural challenges. It is also a profoundly creati...

Daniel P. Armstrong, X. Nguyen, Octavian Susanu et al. · 0 citations
#artificial intelligence Preprint Aug 2026

Mechanistic Reaction Prediction via Discrete Flow Matching on Graph-Structured Electron Occupation

This work introduces MAELLE (MechAnistic Edit fLow-matching on eLectron rEarrangements), which instead models reactions as discrete flow matching over electron occupation vectors and naturally recovers mechanistic trajectories that align with known chemistry and can predict side products of a reaction.

X. Nguyen, Octavian Susanu, Daniel P. Armstrong et al. · 1 citation

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