Hosted by the College of Engineering and School of Materials Engineering

Abstract

Fueled by our abilities to compute properties and characteristics orders of magnitude faster than they can be measured and recent advancements in harnessing literature data, the materials science field is entering the era of the fourth paradigm of science: data-driven materials design. The Materials Project ( www.materialsproject.org ) uses supercomputing and a sophisticated software infrastructure together with state-of-the-art quantum mechanical theory to compute the properties of all known inorganic materials and beyond, design novel materials and offer the data for free to the community combined with online analysis and design algorithms. The current release contains data derived from quantum mechanical calculations for over 150,000 materials and millions of properties. The resource supports a growing community of data-rich materials research, currently supporting over 500,000 registered users and millions of data records served each day through the API. Our resource is inspiring data-driven work across the community and in response, we are seeing a rapid increase in the development of machine learning algorithms for the prediction of materials properties, characteristics and synthesizability. However, we note that truly accelerating materials innovation also requires rapid synthesis, testing and feedback, seamlessly coupled to existing data-driven predictions and computations. The ability to devise data-driven methodologies to guide synthesis efforts is needed as well as rapid interrogation and recording of results—including “non-successful” ones. This talk will outline the rise of data-driven materials design and predictive synthesis and showcase successes, as well as comment on current pitfalls and future directions.

Biography

Kristin Persson is the Daniel M. Tellep Distinguished Professor at the University of California, Berkeley and a Senior Faculty Scientist at Lawrence Berkeley National Laboratory. Between 2020-2024 she served as the director of the Molecular Foundry, one of the five U.S. Nanoscale Research Centers. In 2011 she founded the Materials Project (materialsproject.org), which has emerged as one of the most visible programs that originated from the Materials Genome Initiative (MGI). She has served as the director of the Materials Project since its inception, and today the Materials Project serves millions of materials data records every day to more than half a million registered users worldwide. In 2021 the Materials Project was recognized by the Department of Energy as an official Public Reusable Research (PuRe) Data resource for materials data and design.

Persson has received the Department of Energy Secretary of Energy’s Achievement Award twice, the TMS Cyril Stanley Smith Award, the TMS Early Career Faculty Fellow Award, the Falling Walls Science and Innovation Management Award and the LBNL Director’s Award for Exceptional Scientific Achievement. In 2024, she was named a Department of Energy’s Office of Science Distinguished Scientist Fellow. She is a member of the Royal Swedish Academy of Sciences, a Materials Research Society Fellow, an American Association for the Advancement of Science Fellow and an American Physical Society Fellow. She holds several patents in the clean energy space and has been among the world's 1% most cited researchers since 2020. She has co-authored more than 300 peer-reviewed publications (h-index 104).