SupraBench

SupraBench: First benchmark for evaluating LLMs on supramolecular chemistry reasoning

Researchers introduce SupraBench, the first benchmark designed to systematically evaluate LLMs on supramolecular chemistry tasks including binding affinity prediction, top-binder selection, solvent identification, and host-guest description. The work also releases SupraPMC, a 16M-token corpus of supramolecular chemistry articles from Europe PMC to support domain adaptation. Evaluation of broad open and proprietary LLMs reveals substantial headroom across all tasks, with domain pretraining improving in-distribution regression but creating format compliance tradeoffs. The benchmark targets a narrow but practically important scientific domain where LLM acceleration could reduce days-long dry-lab verification cycles.