Li Yuan
Publications
Divergence Decoding: Training-Free Capability Fusion
While large language models excel in reasoning, these generalists often lack knowledge for specialized scientific domains. Conversely, domain models~(specialists), while knowledgeable, suffer from specialization side-effects including diminished logic and reduced robustness.To address this dilemma, we introduce Divergence Decoding, a training-free framework for capability fusion. It reconstructs the "draft-and-verify" skeleton of speculative decoding into an adaptive routing mechanism. The core is using Jensen-Shannon divergence to monitor the distributional disagreement between the two models at each token. When the specialist exhibits significant divergence, our method identifies it as a potential reasoning risk and instantaneously routes control to the generalist. This allows the dynamic injection of general reasoning while preserving domain expertise, achieving inference-time policy composition of the generalist and the specialist.We evaluate Divergence Decoding across diverse model families (Qwen and Llama series) on challenging scientific benchmarks (GPQA, ChemBench, and ChemCoTBench). Experimental results demonstrate that Divergence Decoding outperforms both the domain-specialized and general-purpose models, effectively surpassing the performance of most single-model baseline. This suggests that Divergence Decoding provides a general, training-free paradigm for fusing diverse LLM capabilities through adaptive inference-time collaboration.
Agentic reinforcement learning empowers next-generation chemical language models for molecular design and synthesis
Language models are revolutionizing the biochemistry domain, assisting scientists in drug design and chemical synthesis with high efficiency. Yet current approaches struggle between small language models prone to hallucination and limited knowledge retention, and large cloud-based language models plagued by privacy risks and high inference costs. To bridge this gap, we introduce ChemCRAFT, a novel framework leveraging agentic reinforcement learning to decouple chemical reasoning from knowledge storage. Instead of forcing the model to memorize vast chemical data, our approach empowers the language model to interact with a sandbox for precise information retrieval. This externalization of knowledge allows a locally deployable small model to achieve superior performance with minimal inference costs. To enable small language models for agent-calling ability, we build an agentic trajectory construction pipeline and a comprehensive chemical-agent sandbox. Based on sandbox interactions, we constructed ChemToolDataset, the first large-scale chemical tool trajectory dataset. Simultaneously, we propose SMILES-GRPO to build a dense chemical reward function, promoting the model's ability to call chemical agents. Evaluations across diverse aspects of drug design show that ChemCRAFT outperforms current cloud-based LLMs in molecular structure analysis, molecular optimization, and synthesis pathway prediction, demonstrating that scientific reasoning is not solely an emergent ability of model scale, but a learnable policy of tool orchestration. This work establishes a cost-effective and privacy-preserving paradigm for AI-aided chemistry, opening new avenues for accelerating molecular discovery with locally deployable agents. Code available at https://github.com/HowardLi1984/ChemCraft.