Two Steps from Hell: Compositionality on Chemical LMs

AbstractThis paper investigates compositionality in chemical language models (ChemLLMs). We introduce STEPS, a benchmark with compositional questions that reflect intricate chemical structures and reactions, to evaluate models’ understanding of chemical language. Our approach focuses on identifying and analyzing compositional patterns within chemical data, allowing us to evaluate how well existing LLMs can handle complex queries. Experiments with state-of-the-art ChemLLMs show significant performance drops in compositional tasks, highlighting the need for models that move beyond pattern recognition. By creating and sharing this benchmark, we aim to enhance the development of more capable chemical LLMs and provide a resource for future research on compositionality in chemical understanding.