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#artificial intelligence Preprint Sep 2026

Molecular D\'ej\`a Vu: Digit-Level Retrieval of Molecular Properties in Frontier Language Models

This work audits 22 frontier models on 12 molecular regression datasets in a zero-shot setting, assessed against a molecule-blind reference derived from each dataset's labels, finding significant retrieval is concentrated on 5 datasets, with isolated flagged LLMs elsewhere.

Matthias Busch, M. Tacke, Sviatlana V. Lamaka et al. · 0 citations

LLM-driven design of physics-constrained constitutive models: two agents are better than one

This work introduces the first multi-agent LLM-driven approach for constitutive model generation: a Creator agent proposes a model tailored to the data, while an Inspector agent critically audits each proposal against nine physical constraints and returns it for refinement whenever a violation is detected.

M. Tacke, Matthias Busch, Kian P. Abdolazizi et al. · 0 citations

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