Retrosynthesis planning enables the discovery of viable synthetic routes for target molecules, playing a crucial role in domains like drug discovery and materials design. Multi-step retrosynthetic planning remains computationally challenging due to exponential search spaces and inference costs. While Large Language Models (LLMs) demonstrate chemical reasoning capabilities, their application to synthesis planning faces constraints on efficiency and cost. To address these challenges, we introduce AOT*, a framework that transforms retrosynthetic planning by integrating LLM-generated chemical synthesis pathways with systematic AND-OR tree search. To this end, AOT* maps the generated complete synthesis routes onto AND-OR tree components, with a mathematically sound design of reward assignment strategy and retrieval-based context engineering, thus enabling LLMs to efficiently navigate in the chemical space. Experimental evaluation on multiple synthesis benchmarks demonstrates that AOT* achieves SOTA performance with significantly improved search efficiency. AOT* exhibits competitive solve rates using 3-5× fewer iterations than existing LLM-based approaches, with the performance advantage becoming more pronounced on complex molecular targets. Our code is available at https://github.com/ShawnKS/AOTstar.

Recent advancements in combining knowledge graphs (KGs) with large language models (LLMs) have demonstrated promising potential in complex KG reasoning tasks, yet existing approaches face limitations in path exploration strategies or excessive computational overhead. We propose ReKG-MCTS, a novel training-free framework that synergizes Monte Carlo Tree Search (MCTS) with LLM capabilities to enable dynamic reasoning over KGs. The framework conceptualizes KG reasoning as a decision-making process, where MCTS strategically explores paths over KG while LLMs provide semantic guidance for reasoning paths. The framework consists of four phases: (1) UCB-based node selection that balances exploration-exploitation on KG, (2) path expansion with KG structural constraints, (3) LLM-guided MC rollouts for simulation, and (4) value backpropagation. Experimental results on WebQSP and CWQ demonstrate that ReKG-MCTS outperforms existing training-free methods and achieves competitive performance compared to fine-tuned baselines. These findings suggest a new paradigm for leveraging language models in KG reasoning tasks. The code is available at https://github.com/ShawnKS/rekgmcts.