RetroPlanner: Multi-Route Expansion and Multi-Objective Reasoning for LLM-Based Retrosynthesis Planning
Multi-step retrosynthesis planning is often considered solved once a route to purchasable starting materials is found, but such a route should also be practical in real-world chemistry. Recent LLM-based planners formulate this process as sequential decision-making over an AND-OR graph, yet typically expand a single molecule per turn and are optimized for solvability alone, leaving alternative routes uncompared across the multiple objectives that determine practicality before the search budget is committed. We introduce RetroPlanner, an LLM-based planner that jointly compares multiple routes to steer the search toward higher synthesizability, as measured by reaction plausibility, round-tri...
| Authors | Ye Rin Kim, Yongjun Jeong, Seongjun Yun et al. |
|---|---|
| Primary category | cs.AI |
| Published | 12 October 2026 |
| Last updated at source | 12 October 2026 |
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