In-Context Molecular Property Prediction with LLMs: A Blinding Study on Memorization and Knowledge Conflicts
arXiv:2603.25857v1 Announce Type: new Abstract: The capabilities of large language models (LLMs) have expanded beyond natural language processing to scientific prediction tasks, including molecular property prediction. However, their effectiveness in in-context learning remains ambiguous, particularly given the potential for training data contamination in widely used benchmarks. This paper investigates whether LLMs perform genuine in-context regression on molecular properties or rely primarily on memorized values. Furthermore, we analyze the interplay between pre-trained knowledge and in-context information through a series […]