Rachel: A general-purpose language model directs and revises retrosynthetic routes
physics.chem-ph, cs.AI
Submitted: 2026-09-20
Updated: 2026-09-20
Comments: 61 pages
Code: https://github.com/ChazenLi/Rachel
License: http://creativecommons.org/licenses/by/4.0/
The gist: Retrosynthetic planning advances through decisions that reshape the remaining chemical problem: a locally plausible disconnection can leave precursors whose chemoselectivity constraints complicate
Terminology
Abstract
Retrosynthetic planning advances through decisions that reshape the remaining chemical problem: a locally plausible disconnection can leave precursors whose chemoselectivity constraints complicate the rest of the route. Existing planners often channel model proposals through search or template procedures, leaving open whether a general-purpose large language model (LLM) can itself sustain and revise route strategy. We developed Rachel, a stateful environment that executes and checks LLM-directed chemistry but prescribes neither a search policy nor a stopping rule. Without supplied reference routes or route-level solutions, GPT-5.5 achieved strict closure for 111 of 120 PaRoutes120 targets and 24 of 25 targets in the separate RF25 difficult-target cohort. RF25 was drawn largely from studies published after GPT-5.5's reported knowledge cutoff. Closure required complete routes and independent source resolution of every terminal precursor after planning. On a shared PaRoutes subset, forward-model support exceeded that of most comparator methods, and Rachel received the highest mean overall route score from both method-blinded LLM evaluators. Recorded trajectories showed continued model-proposed chemistry, with revised strategies carried into subsequent steps. Replacing LLM route decisions with fixed policies reduced strict closure to 6-15/120 despite continued local chemical execution; restricting planning support also reduced closure in RF25. Within Rachel, a general-purpose LLM coordinated successive chemical choices and revised its strategy as earlier decisions reshaped the remaining problems.
Sources
- RetroAgent: Harnessing LLMs to Search Over Structured Memory for Agentic Retrosynthesis Planning
- Synthelite: Chemist-aligned and feasibility-aware synthesis planning with LLMs
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