Savoie research team builds largest dataset of reaction mechanisms in existence
Theoreticians have worked in tandem with experimentalists since the dawn of the scientific age. The advent of machine learning facilitated computational work on a larger scale and a faster timetable. While data about the properties of specific molecules has been available for years, predications of how those molecules would react in different environments and under various conditions remained elusive.
After developing the automated computational method YARP — Yet Another Reaction Program — two years ago, a research team led by Brett Savoie, the Charles Davidson Associate Professor of Chemical Engineering, applied YARP’s technology to build the largest dataset of reaction mechanisms in existence.