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IS&T Seminar: Data-Driven Discovery of Physical, Chemical, and Pharmaceutical Materials

June 5, 2013
Time: 3:00 - 4:00 PM
Location: TA-3, Bldg. 1690, Room 102 (CNLS Conference Room)

Speaker: Barbara Jones, IBM Almaden Research Center

Abstract:  Data-driven insights have aided materials discovery in the pharmaceutical and related chemical areas for some years now, with even commercial products available. I will describe some successes in these areas, and derive lessons which might be applicable to the areas of condensed matter and polymeric materials. Just as experiment, theory, and computation must guide each other for MGI to succeed, a triangle of inter-relationships, for MGI it is really a tetrahedron, with computer science forming the fourth vertex. I will discuss the benefits which modern computer science can bring in the areas of modern data mining, machine learning, and big data analytics techniques. The volume of data on materials is fast-growing and scattered across many sources. While new tools and platforms have allowed the processing of vast volumes of data, our ability to integrate heterogeneous and unstructured data sets is still developing. The ability to correlate data from multiple sources deepens the value of data and allows new insights to emerge. A second point I will make is that the elements of accelerated materials discovery are different in the different scientific fields. Pharmaceutical discovery involves extracting chemical constituents and structures from patents; polymer data is scattered, unstructured, statistical and often ambiguous; and in condensed matter we tend to look at materials properties as a function of some parameter such as doping or temperature, often in graph form. Understanding the needs of both soft and hard condensed matter will help common tools and synergies to develop. Finally, there are many challenges ahead in fully incorporating data-enabled scientific discovery, as well as learning on both computer science and materials science sides. Getting scientific insights from both computer scientists and from data mining and databases is net yet common, and requires some work ahead in both communities to familiarize themselves to opportunities and to optimize the tools needed for future materials by design.

Biography: 
Dr. Barbara Jones leads the theoretical and computational physics project at IBM’s Almaden Research Center in San Jose, California. She received an A.B. degree in physics from Harvard University in 1982, followed by a year at Cambridge as a Churchill Scholar. She earned M.S. and Ph.D. degrees in physics from Cornell University in 1985 and 1988, respectively. After postdoctoral research at Harvard University, she joined IBM at the Almaden Research Center in 1989. She has worked on a range of projects both fundamental and more applied, including managing experimentalists working on media and read heads, to theories of quantum wells and other effects in magnetic multilayers. Currently she leads research to calculate the effects of magnetic atoms, in clusters or nanolattices, on metallic/insulating surfaces, as engineered and measured by STM. In addition, she has a strong interest in the Materials Genome Initiative, having been an organizer of NSF workshops in this area, as well as being an active member of IBM Almaden’s Accelerated Discovery Lab.

Dr. Jones is a Fellow of the American Physical Society, and is the 2001 recipient of a TWIN Award (Tribute to Women in Industry). She is this year Chair of the Division of Condensed Matter Physics of the APS, and Program Chair of the 2013 APS March Meeting. She is a member of the Science Advisory Committees of: the National High Magnetic Field Laboratory, the National Science Foundation Nanomaterials Center (MRSEC) at Princeton University; the Graduate Program in Physics at Georgetown University; the Aspen Center for Physics; and of several other universities and national labs.

Chair and Founder of the APS/IBM Research Internships for Undergraduate Women and for Under-represented Minority students, past member and Chair of the American Physical Society (APS)’s Committee on the Status of Women in Physics (1999-2002), and past chair of the IBM Almaden Diversity Council, she is strongly interested in promoting opportunities in science and math for all students.

For more information contact the technical host Joe Thompson, jdt@lanl.gov, 667-6416.

Download announcement here.

Hosted by the Information Science and Technology Institute (ISTI)



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