Prediction of Flash Point of Materials Using Bayesian Kernel Machine Regression Based on Gaussian Processes With LASSO‐Like Spike‐and‐Slab Hyperprior

ABSTRACT The determination of flash points is a critical aspect of chemical safety, essential for assessing explosion hazards and fire risks associated with flammable solutions. With the advent of new chemical blends and the increasing complexity of chemical waste management, the need for accurate and reliable flash point prediction methods has become more pronounced. This study introduces a novel predictive approach using Bayesian kernel machine regression (BKMR) with Gaussian process priors, designed to meet the growing demand for precise flash point estimation in the context of chemical safety. The BKMR model, underpinned by Bayesian statistics, offers a comprehensive framework that not only quantifies prediction uncertainty but also enhances interpretability amidst experimental data variability. Our comparative analysis reveals that BKMR surpasses traditional predictive models, including support vector machines, kernel ridge regression, and Gaussian process regression, in terms of accuracy and reliability across multiple metrics. By elucidating the intricate interactions between molecular features and flash point properties, the BKMR model provides profound insights into the chemical dynamics that influence flash point determinations. This study signifies a methodological leap in flash point prediction, offering a valuable tool for chemical safety analysis and contributing to the development of safer chemical handling and storage practices.