Xiaoqi Sun
Publications
RetroAgent: Harnessing LLMs to Search Over Structured Memory for Agentic Retrosynthesis Planning
Multi-step retrosynthesis planning seeks to decompose a target molecule into commercially available building blocks through a sequence of feasible reactions. The vast combinatorial search space makes this task challenging even for expert chemists. Traditional methods combine tree search with offline-trained value networks that score candidates in isolation, without reasoning about complete multi-step routes. Recent work leverages Large Language Models (LLMs) for this task, but relies on simple interfaces that limit exploration of the full search space. We introduce RetroAgent, an LLM agent that bridges symbolic search and neural reasoning through a harness with structured memory. Through memory and chemistry tools, the agent observes the full search state, including explored routes, available alternatives, and properties of intermediates, enabling informed decisions grounded in both global progress and domain knowledge. Experiments on in-distribution and out-of-distribution benchmarks demonstrate that RetroAgent delivers strong performance and generalization.
R$^2$PO: Decoupling Training Trajectories from Inference Responses for LLM Reasoning
Reinforcement learning has become a central paradigm for improving LLM reasoning. However, existing methods use a single policy to produce both inference responses and training optimization trajectories. The objective conflict between generating stable inference responses and diverse training trajectories leads to insufficient exploration, which harms reasoning capability. In this paper, to address the problem, we propose R$^2$PO (Residual Rollout Policy Optimization), which introduces a lightweight Residual Rollout-Head atop the policy to decouple training trajectories from inference responses, enabling controlled trajectory diversification during training while keeping inference generation stable. Experiments across multiple benchmarks show that our method consistently outperforms baselines, achieving average accuracy gains of 3.4% on MATH-500 and 1.3% on APPS, while also reducing formatting errors and mitigating length bias for stable optimization. Our code is publicly available at https://github.com/RRPO-ARR/Code.