Reinforced Reasoning for End-to-End Retrosynthetic Planning
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Abstract (arXiv)
Retrosynthetic planning is a fundamental task in organic chemistry, yet remains challenging due to its combinatorial complexity. To address this, conventional approaches typically rely on hybrid frameworks that combine single-step predictions with external search heuristics, inevitably fracturing the logical coherence between local molecular transformations and global planning objectives. To bridge this gap and embed sophisticated strategic foresight directly into the model's chemical reasoning, we introduce ReTriP, an end-to-end generative framework that reformulates retrosynthesis as a direct Chain-of-Thought reasoning task. We establish a path-coherent molecular representation and employ a progressive training curriculum that transitions from reasoning distillation to reinforcement learning with verifiable rewards, effectively aligning stepwise generation with practical route utility. Empirical evaluation on RetroBench demonstrates that ReTriP achieves state-of-the-art performance, exhibiting superior robustness in long-horizon planning compared to hybrid baselines.
Key facts. No citing papers in the map yet (data through 14 Oct 2026). Builds on 51 of its 91 references that are in the map. First posted on arXiv 31 Mar 2026.
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References · 51
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38 more
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- 2026RetroPlanner: Multi-Route Expansion and Multi-Objective Reasoning for LLM-Based Retrosynthesis Planning
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- 2026Representation Alignment as a Bottleneck in LLM-Based Retrosynthesis Planning
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