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News/Mechanistic Reaction Prediction via Discrete Flow Matching on Graph-Structured Electron Occupation
arxiv
PublishedAugust 28, 2026 at 4:00 AM
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Mechanistic Reaction Prediction via Discrete Flow Matching on Graph-Structured Electron Occupation

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arXiv:2608.27429v1 Announce Type: new Abstract: Chemical reactions are fundamentally transformations in electron space, yet most machine learning approaches model them either through \textit{de novo} generation of product molecules or through heuristic graph edits that operate directly on molecular

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