Solvent: Long-Horizon Reasoning for Multi-Step Retrosynthesis

Authors: Yifei Wang , Botian Wang , YiFei Wang , Jiangtao Feng , Xinbo Zhang , Yawen Ouyang , Yixin Wu , Lihao Wang , Xiaoqing Zheng , Xuanjing Huang , Hao Zhou

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Abstract: Multi-step retrosynthesis requires recursively transforming a target molecule through successive reaction steps into purchasable building blocks, and recent work has begun to draw on large language model (LLM) reasoning to tackle the task. In its latest evolution, LLM reasoning has entered the long-horizon regime: models pursue objectives across interdependent steps, interact with environments, and adapt to feedback. This shift has markedly advanced LLM capabilities, as illustrated by breakthroughs in AI-driven mathematical research. At this frontier, we introduce Solvent, an 8B LLM that successfully extends long-horizon reasoning to multi-step retrosynthesis. Through a two-round post-training curriculum, Solvent learns to interleave iterative synthesis planning, external availability verification, and adaptive route revision. Experiments show that, following a $2.1\times$ performance boost from RL, Solvent scores 61.86% across four benchmarks, surpassing mid-scale language models and prior search-based retrosynthesis systems, and rivaling frontier trillion-parameter LLMs.

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49 pages, 18 figures. Code: this https URL ; Model: this https URL

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Artificial Intelligence (cs.AI)

Cite as:

arXiv:2610.32308 [cs.AI]

(or

arXiv:2610.32308v1 [cs.AI] for this version)

https://doi.org/10.48550/arXiv.2610.32308

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arXiv-issued DOI via DataCite (pending registration)

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From: Wang Yifei [ view email ]

[v1]

Fri, 23 Oct 2026 08:07:43 UTC (1,887 KB)

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