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Research questionHow can retrosynthesis models reason over bond disconnections while efficiently searching multistep pathways?Retrosynthesis systems often propose reactants without explaining which product bonds should be disconnected, making their predictions difficult to assess strategically. Extending these predictions into multistep pathways can also require costly search over many possible reactions.
AI
Reasoning
Reinforcement Learning
Research Paper
Technology
Latest papersRecent research connected to this question, newest first.RetroReasoner: A Reasoning LLM for Strategic Retrosynthesis PredictionThe source concerns molecular LLM-based retrosynthesis for reactant prediction and multistep planning. It describes structured disconnection rationales, round-trip forward-synthesis rewards, and parallelized Monte Carlo tree search, with reported comparisons covering prediction quality and the number and diversity of valid pathways; specific datasets and deployment constraints are not provided.research paper · Sep 1, 2026
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