BERTology of Molecular Property Prediction

Abstract: Chemical LLMs (CLMs) have emerged as promising competitors to popular classical machine learning models for molecular property prediction (MPP) tasks. However, an increasing number of studies have reported inconsistent and contradictory results for the performance of CLMs across various MPP benchmark tasks. In this study, we conduct and analyze hundreds of meticulously controlled experiments to systematically investigate the effects of various factors, such as dataset size, model size, and standardization, on the pre-training and fine-tuning performance of CLMs for MPP. In the absence of well-established scaling laws for encoder-only masked LLMs, our aim is to provide comprehensive numerical evidence and a deeper understanding of the underlying mechanisms affecting the performance of CLMs for MPP tasks, some of which appear to be entirely overlooked in the literature.