做计算化学或药物设计的团队终于有了评估LLM超分子推理能力的标准测试——SupraBench覆盖了结合亲和力预测等关键任务，想验证LLM在化学领域实用性的研究者可以直接用。
超分子化学研究非共价主客体组装，但设计过程耗时且需要大量干实验验证。尽管LLM在分子结合任务上表现优异，但缺乏系统评估其超分子化学推理能力的基准。为此，研究团队与领域专家合作发布了SupraBench，包含结合亲和力预测、最佳结合物选择、溶剂识别和主客体描述四个核心任务，以及一个基于视觉的分子识别辅助任务。同时发布了SupraPMC语料库（1600万token），用于领域适应预训练。实验表明，LLM在所有任务上仍有显著提升空间，领域适应预训练在分布内回归任务上表现良好，但会牺牲严格的格式输出。
SupraBench: A Benchmark for Supramolecular Chemistry
Supramolecular chemistry, which includes the study of non-covalent host-guest assemblies, has advanced various applications. However, designing host-guest systems remains time-consuming, requiring days of dry-lab verification per candidate pair. Although LLMs have emerged as a fast alternative with strong performance on molecular binding tasks, no benchmark currently systematically evaluates LLMs for host-guest reasoning across fundamental supramolecular chemistry tasks, e.g., binding affinity prediction. To this end, we collaborate with domain experts to release the first Supramolecular Benchmark, called SupraBench, to evaluate LLMs in chemistry reasoning. Specifically, we design four fundamental tasks, i.e., binding affinity prediction, top-binder selection, solvent identification, and host-guest description, plus an auxiliary vision-based task for molecular identification. We also release SupraPMC, a curated 16M-token corpus of Supramolecular chemistry articles distilled from Europe PMC, to support the adaptation to the supramolecular domain. We benchmark a broad range of open and proprietary LLMs and find that LLMs leave substantial headroom across all tasks. Domain adaptation pretraining over SupraPMC transfers cleanly to in-distribution regression but trades off against strict letter-format output. Moreover, the difficulty profile differs sharply across task families, revealing distinct failure modes that indicate specific gaps in current supramolecular chemistry reasoning. Our source codes and benchmark datasets are available at https://github.com/Tianyi-Billy-Ma/SupraBench.