Gang Li

Feiyang Cai, Guijuan He, Yi Hu et al.

Molecular function is largely determined by structure. Accurately aligning molecular structure with natural language is therefore essential for enabling large language models (LLMs) to reason about downstream chemical tasks. However, the substantial cost of human annotation makes it infeasible to construct large-scale, high-quality datasets of structure-grounded descriptions. In this work, we propose a fully automated annotation framework for generating precise molecular structure descriptions at scale. Our approach builds upon and extends a rule-based chemical nomenclature parser to interpret IUPAC names and construct enriched, structured XML metadata that explicitly encodes molecular structure. This metadata is then used to guide LLMs in producing accurate natural-language descriptions. Using this framework, we curate a large-scale dataset of approximately $163$k molecule-description pairs. A rigorous validation protocol combining LLM-based and expert human evaluation on a subset of $2,000$ molecules demonstrates a high description precision of $98.6\%$. The resulting dataset provides a reliable foundation for future molecule-language alignment, and the proposed annotation method is readily extensible to larger datasets and broader chemical tasks that rely on structural descriptions.

Yuanteng Chen, Peisong Wang, Nanxin Zeng et al.

Test-time scaling improves LLM performance by generating multiple candidate solutions, yet token-level sampling requires temperature tuning that trades off diversity against stability. Fine-grained MoE, featuring hundreds of well-trained experts per layer and multi-expert activation per token, offers an unexplored alternative through its rich routing space. We empirically characterize fine-grained MoE routing and uncover an informative pattern: router scores exhibit a certain head of high-confidence experts followed by an uncertain tail of low-confidence candidates. While single-run greedy accuracy remains stable when fewer experts are activated, multi-sample pass@n degrades significantly-suggesting that the certain head governs core reasoning capability while the uncertain tail correlates with reasoning diversity. Motivated by these findings, we propose Expert-Sample, a training-free method that preserves high-confidence selections while injecting controlled stochasticity into the uncertain tail, enabling diverse generation without destabilizing outputs. Evaluated on multiple fine-grained MoE models across math, knowledge reasoning, and code tasks, Expert-Sample consistently improves pass@n and verification-based accuracy. On Qwen3-30B-A3B-Instruct evaluated on GPQA-Diamond with 32 parallel samples, pass@32 rises from 85.4% to 91.9%, and accuracy improves from 59.1% to 62.6% with Best-of-N verification.