Catalysis is crucially important for the world economy and the well being of society and is a core area of contemporary science that underpins the manufacture of approximately 90% of chemicals ...
Most of the drugs, plastics, and industrial materials widely used today are produced through chemical reactions. In general, most high-performance and sophisticated substances have complex structures, ...
A core insight that can be obtained from such models is the so-called detailed reaction mechanism. This is the dominant path along which the reaction proceeds through the reaction network, that is, ...
Researchers present a new generative AI model that can simultaneously design catalyst structures and predict their performance under specific reaction conditions. CatDRX is a generative AI framework ...