Dr. Samuel M. Blau is a Research Scientist/Chemist focused on data-driven investigation of complex reactivity. Sam works at the intersection of computational chemistry, materials science, high-performance computing, and machine learning. He received his B.S. in 2012 from Haverford College and his Ph.D. in Chemical Physics from Harvard University in 2017. In collaboration with the Materials Project, Sam has developed self-correcting molecular electronic structure workflows that allow for complex, unstable species to be robustly simulated in a high-throughput fashion. When deployed on DOE supercomputing resources, these workflows can elucidate the chemical properties of tens of thousands of reactive species that may exist too briefly to be measured experimentally but which can critically control reaction mechanisms responsible for macroscopic properties (e.g. battery interphase formation, photoresist patterning). Sam’s research group and their collaborators use the resulting quantum chemical data to train machine learning models and to populate chemical reaction networks in order to understand and manipulate reaction cascades for battery electrolytes, carbon capture, EUV lithography, and beyond.