Molecular Déjà Vu: Digit-Level Retrieval of Published Values in Frontier Language Models· 分子属性预测中的大模型文字级检索

Large language models (LLMs) are increasingly evaluated on molecular property benchmarks, but accuracy cannot distinguish a model that predicts a property from one that retrieves a published number. We audit 22 frontier models on 12 regression benchmarks for verbatim retrieval and find that it is widespread but relatively benchmark-specific: on five datasets more than $50\%$ of the LLMs show verbatim retrieval, while on the remaining datasets it appears only in isolated cells. We run our experiments at two reasoning levels and find that reasoning changes retrieval. The same experiments, on the same molecules and with the same prompt, are flagged $89\%$ more often at the higher reasoning level than at the lowest one. Finally, we test a way to interrupt retrieval in our most contaminated cas