Using Machine Learning to Predict the Dissociation Energy of Organic Carbonyls

Bond dissociation energy (BDE), an indicator of the strength of chemical bonds, exhibits great potential for evaluating and screening high-performance materials and catalysts, which are of critical importance in industrial applications. However, the measurement or computation of BDE via conventional experimental or theoretical methods is usually costly and involved, substantially preventing the BDE from being applied to large-scale and high-throughput studies. Therefore, a potentially more efficient approach for estimating BDE is highly desirable. To this end, we combined first-principles calculations and machine learning techniques, including neural networks and random forest, to explore the inner relationships between carbonyl structure and its BDE. Results show that machine learning can not only effectively reproduce the computed BDEs of carbonyls but also in turn serve as guidance for the rational design of carbonyl structure aimed at optimizing performance.