Contamination

On five molecular benchmarks, most frontier models are reciting the published number

Matthias Busch and colleagues audited 22 frontier models on 12 molecular-property regression benchmarks for verbatim digit-level retrieval. They found it, the authors report, on five datasets in more than half the models and only in isolated cells elsewhere. Raising the reasoning level flagged retrieval 89 per cent more often. The objection that a low error could be real skill dies on FreeSolv: one model reproduced it with a median absolute error of 0.025 kcal/mol against the benchmark’s default experimental uncertainty of 0.6, and no predictor beats the noise in its own labels.

What it changes Treat a molecular-property leaderboard score as unproven on novel compounds until someone has run the retrieval audit.

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arXiv · primary

Written by
Matthias Busch, Marius Tacke, Sviatlana V. Lamaka, Mikhail L. Zheludkevich, Christian J. Cyron, Roland C. Aydin

Published in the edition of Tuesday, 8 September 2026 · Beat: Science