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cs.AI2026
RetroPlanner: Multi-Route Expansion and Multi-Objective Reasoning for LLM-Based Retrosynthesis Planning
Ye Rin Kim, Yongjun Jeong, Seongjun Yun +4
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 chemi…
cs.AI2026
MolDesignBench: Evaluating LLM-based Agent for Scenario-grounded Molecular Design
Yongjun Jeong, Hanbum Ko, Ye Rin Kim +6
Real-world molecular design remains challenging for large language model (LLM)-based agents. It requires them to interpret design contexts, satisfy multiple constraints, identify i…