Designing New Energy Materials with Machine Learning

Rafael Gomez-Bombarelli (Rafa) is the Jeffrey Cheah Assistant Professor at MIT’s Department of Materials Science and Engineering since 2018. His works aims to fuse machine learning and atomistic simulations for designing materials and their transformations. The Gomez-Bombarelli group works across molecular, crystalline and polymer matter, combining novel computational tools in optimization, inverse design, surrogate modeling and active learning with simulation approaches like quantum chemistry and molecular dynamics. Through collaborations at MIT and beyond, they develop new practical materials such as therapeutic peptides, organic electronics for displays, electrolytes for batteries, or inorganic oxides for sustainably catalysis. Rafa received BS, MS, and PhD (2011) degrees in chemistry from Universidad de Salamanca (Spain), followed by postdoctoral work at Heriot-Watt (UK) and Harvard Universities, and a stint in industry at Kyulux North America.