Big-Data Analytics for Materials Science: Concepts, Challenges, and Hype
Matthias Scheffler
Fritz-Haber-Institut der Max-Planck-Gesellschaft Faradayweg 4-6, D-14195 Berlin, Germany
Materials science and engineering is the exploration of how materials behave and how they may be utilized in technological systems. New materials influence all aspects of our society, as they are important in the development of essentially every new commercial product, be it for better or novel solar panels, harder surfaces, better catalysts, and countless other applications.
The number of different materials is very large - virtually infinite. So far we only know very few of those materials, and the potential value of new materials is enormous. On the steady search for advanced or even novel materials with tailored properties and functions, high-throughput screening is by now an established branch of materials research. For successfully exploring the huge chemical-compound space from a computational point of view, two aspects are crucial. These are (i) reliable methodologies to accurately describe all relevant properties for all materials on the same footing, and (ii) new concepts for extracting maximal information from the big data of materials that are produced since many years with an exponential growth rate.
The talk will address both challenges. In particular, I will present a Test Set for Materials Science and Engineering that enables quality control of first-principles calculations. Furthermore, I will demonstrate the possibilities offered by statistical learning theory for big data of materials. Indeed, machine-learning methods can identify structure in big data that is invisible to humans. The talk also emphasizes the importance of causality in the learning process.
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Matthias Scheffler earned his PhD from the Technical University of Berlin in 1978. Subsequently he worked as a staff scientist at the National Metrology Institute of Germany in Braunschweig. During this time he spend a year at IBM Yorktown Heights. In 1988 Matthias Scheffler became the founding director of the Theory Department at the Fritz Haber Institute of the Max Planck Society in Berlin, Germany’s most renowned research organization. He has been director there since. Matthias Scheffler is Honorary Professor at the Technical University of Berlin and the Free University of Berlin. He has been Distinguished Visiting Professor for Computational Materials Science and Engineering at the University of California, Santa Barbara since 2004, where he spends about 2 months per year. Scheffler is Ordinary Member of the Berlin-Brandenburg Academy of Sciences and Humanities and Fellow of The American Physical Society. He holds an Honorary Doctorate of the Faculty of Science at Lunds University, Sweden and obtained several other awards and distinctions.
Matthias Scheffler’s research focuses on understanding the fundamental aspects of physical and chemical properties of surfaces, interfaces, clusters, nanostructures, and bulk, based in electronic-structure theory. His current research activities focus on catalytic reactions at surfaces, thermal conductivity, thermoelectric materials, inorganic/organic hybrid materials, and biophysics. These multi-scale modeling studies link first-principles electronic structure calculations, ab initio molecular dynamics, and methods from thermodynamics and statistical dynamics to enable understanding of meso- and macroscopic phenomena occurring under realistic (T,p) conditions. Recent activities are concerned with big-data-driven materials science for Novel Materials Discovery (NOMAD).