Combining Molecular Quantum Mechanical Modeling and Machine Learning for Accelerated Reaction Screening and Discovery

Molecular quantum mechanical modeling, accelerated by machine learning, has opened the door to high-throughput screening campaigns of complex properties, such as the activation energies of chemical reactions and absorption/emission spectra of materials and molecules; in silico. Here, we present an overview of the main principles, concepts, and design considerations involved in such hybrid computational quantum chemistry/machine learning screening workflows, with a special emphasis on some recent examples of their successful application. We end with a brief outlook of further advances that will benefit the field. By combining molecular quantum mechanical modeling and machine learning, reaction screening and discovery can be accelerated significantly. In this Concept, we walk through the main steps associated with a typical workflow for high-throughput reaction screening campaigns, and highlight best practices and potential pitfalls at every stage.image