Dr. Samuel M. Blau is a Research Scientist/Chemist focused on data-driven investigation of complex reactivity. He received his B.S. in 2012 from Haverford College where he conducted materials chemistry research with Prof. Joshua Schrier and Prof. Alexander Norquist. Sam earned his Ph.D. in Chemical Physics from Harvard University in 2017 under the guidance of Prof. Alan Aspuru-Guzik. Sam's graduate research focused on simulating exciton dynamics in photosynthetic proteins. He is a recipient of the DOE Computational Science Graduate Fellowship and a Berkeley Lab Early Career LDRD award.
At LBL, Sam works at the intersection of computational chemistry, materials science, high-performance computing, and machine learning. 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 composition). 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. Sam's research also involves the development of novel representations to allow for machine learning to be applied to nanostructured materials, such as upconverting core-shell nanoparticles, and exploring the capacity for machine learning to enable advanced optimization in combinatorial chemical spaces.
Sam's research papers can be found on his Google Scholar page and the open-source software that he contributes to can be found on his personal GitHub page and the Blau Group GitHub page. His research group website will be online in the near future.