Qing Li
Publications
Mol-Debate: Multi-Agent Debate Improves Structural Reasoning in Molecular Design
Text-guided molecular design is a key capability for AI-driven drug discovery, yet it remains challenging to map sequential natural-language instructions with non-linear molecular structures under strict chemical constraints. Most existing approaches, including RAG, CoT prompting, and fine-tuning or RL, emphasize a small set of ad-hoc reasoning perspectives implemented in a largely one-shot generation pipeline. In contrast, real-world drug discovery relies on dynamic, multi-perspective critique and iterative refinement to reconcile semantic intent with structural feasibility. Motivated by this, we propose Mol-Debate, a generation paradigm that enables such dynamic reasoning through an iterative generate-debate-refine loop. We further characterize key challenges in this paradigm and address them through perspective-oriented orchestration, including developer-debater conflict, global-local structural reasoning, and static-dynamic integration. Experiments demonstrate that Mol-Debate achieves state-of-the-art performance against strong general and chemical baselines, reaching 59.82% exact match on ChEBI-20 and 50.52% weighted success rate on S$^2$-Bench. Our code is available at https://github.com/wyuzh/Mol-Debate.
MarkovScale: Towards Optimal Sequential Scaling at Inference Time
Sequential scaling is a prominent inference-time scaling paradigm, yet its performance improvements are typically modest and not well understood, largely due to the prevalence of heuristic, non-principled approaches that obscure clear optimality bounds. To address this, we propose a principled framework that models sequential scaling as a two-state Markov process. This approach reveals the underlying properties of sequential scaling and yields closed-form solutions for essential aspects, such as the specific conditions under which accuracy is improved and the theoretical upper, neutral, and lower performance bounds. Leveraging this formulation, we develop MarkovScale, a practical system that applies these optimality criteria to achieve a theoretically grounded balance between accuracy and efficiency. Comprehensive experiments across 3 backbone LLMs, 5 benchmarks, and over 20 configurations show that MarkovScale consistently outperforms state-of-the-art parallel and sequential scaling methods, representing a significant step toward optimal and resource-efficient inference in LLMs. The source code will be open upon acceptance at https://open-upon-acceptance.
To Retrieve or To Think? An Agentic Approach for Context Evolution
Current context augmentation methods, such as retrieval-augmented generation, are essential for solving knowledge-intensive reasoning tasks. However, they typically adhere to a rigid, brute-force strategy that executes retrieval at every step. This indiscriminate approach not only incurs unnecessary computational costs but also degrades performance by saturating the context with irrelevant noise. To address these limitations, we introduce Agentic Context Evolution (ACE), a framework inspired by human metacognition that dynamically determines whether to seek new evidence or reason with existing knowledge. ACE employs a central orchestrator agent to make decisions strategically via majority voting. It aims to alternate between activating a retriever agent for external retrieval and a reasoner agent for internal analysis and refinement. By eliminating redundant retrieval steps, ACE maintains a concise and evolved context. Extensive experiments on challenging multi-hop QA benchmarks demonstrate that ACE significantly outperforms competitive baselines in accuracy while achieving efficient token consumption. Our work provides valuable insights into advancing context-evolved generation for complex, knowledge-intensive tasks.