High explosives (HEs) have contributed enormously to the prosperity of humankind since the invention of black powder in China and the era of nitroglycerin brought by Alfred Nobel . In an HE, the chemical energy stored in the bonds of the explosive material is converted into kinetic energy of the gaseous products via chemical reactions. A quantitative as well as qualitative understanding of the complex reaction network is critical to the application of HE. Such a reaction network involves thousands of elementary reactions that take place over a wide range of time scales. In addition, the reactions usually occur in extreme conditions (i.e., > 10 GPa and > 3000 K ), which makes it very difficult or even impossible to obtain the detailed reaction mechanisms of HE materials using experimental or conventional simulation approaches.