A machine learning technique rapidly rediscovered rules governing catalysts that took humans years of difficult calculations to reveal—and even explained a deviation. The University of Michigan team that developed the technique believes other researchers will be able to use it to make faster progress in designing materials for a variety of purposes.
“This opens a new door, not just in understanding catalysis, but also potentially for extracting knowledge about superconductors, enzymes, thermoelectrics, and photovoltaics,” said Bryan Goldsmith, an assistant professor of chemical engineering, who co-led the work with Suljo Linic, a professor of chemical engineering.
The key to all of these materials is how their electrons behave. Researchers would like to use machine learning techniques to develop recipes for the material properties that they want. For superconductors, the electrons must move without resistance through the material. Enzymes and catalysts need to broker exchanges of electrons, enabling