Assessing Graph-based Deep Learning Models for Predicting Flash Point.

Flash points of organic molecules play an important role in preventing flammability hazards and large databases of measured values exist, although millions of compounds remain unmeasured. To rapidly extend existing data to new compounds many researchers have used quantitative structure-property relationship (QSPR) analysis to effectively predict flash points. In recent years graph-based deep learning (GBDL) has emerged as a powerful alternative method to traditional QSPR.