National Nanotechnology Initiative’s schematic representation of knowledge/data flow in Materials Genome-type communities. Credit: NNI.

The White House held a special Materials Genome Initiative workshop this week that involved about 170 representatives of industry, academia, national labs and government, and the event served as a background for several significant new announcements related to the MGI.

A post on the White House’s Office of Science and Technology Policy blog (OSTP is responsible for coordinating MGI activities) divided the new developments into five categories: Broad Industry Partnership by Over 60 Institutions; Regional Partnerships to Accelerate Work; Open Access Made Available to Millions of Molecules; New Tools for the Classroom; and Predicting the Properties of Nanomaterials.

The administration released a comprehensive “Progress on Materials Genome” fact sheet, which is well worth reading, but here are a few of the highlights:

• Harvard University, via the school’s Clean Energy Project (led by the Aspuru-Guzikto) says it is using IBM’s World Community Grid to accelerate the testing of millions of new, simulated organic molecules to conduct and store solar energy. Harvard says it also will be working with Wolfram Research to make the data associated with these molecules publicly available by the end of 2012. David Turek, IBM’s vice president of High Performance Computing Scalable Systems, has some comments about IBM’s MGI plans here.

• Members of the University Materials Council have pledged to pursue innovative new methods to train future materials scientists and engineers in ways that are consistent with the MGI vision. The 33 schools that are members of the UMC say they will be developing new courses on the use of computation tools and new degree programs.

• Autodesk is making new simulation technology and a library of properties for more than 8000 materials available via ‘the cloud.’ Apparently, the technology/library initially will be available to the company’s design customers, but Autodesk says it is committed also to making this new materials information available to the US educational community for use in the classroom. Autodesk recently released “Simulation Workshop,” a product that is described as “a free online source of education modules that can be used to train the next generation of engineers in advanced materials use.” (Simulation Workshop was developed in cooperation with Pacific Northwest National Lab, Oak Ridge National Lab and the University of Illinois at Urbana-Champaign.)

Lockheed Martin says it will establish an industry-led, multisector “Carbon Nanostructures Consortium.” According to the company, the consortium will focus on accelerating the development of transformational carbon nanostructure-enhanced materials for energy, aerospace and electronics.

GE Global Research says it will convene a Summit on Additive Manufacturing in July to drive faster adoption of this technology. GE Global Research says it will follow the summit by launching a lecture and workshop series specifically devoted to MGI beginning this year. GE also says it is sponsoring post-doctoral experts in the field on the topics of the MGI. The company says it hopes its efforts help to target “high priority material problems of national importance” and contribute to building a community that emphasizes workforce training and embraces a more collaborative approach to developing advanced materials.

Argonne National Lab is working in collaboration with Northwestern University, the University of Chicago and private sector companies to create an “MGI Ecosystem” in the Chicago area. The vision is to develop cross-disciplinary teams with access to an important asset: ANL’s new “Mira” 10-petaflop supercomputer. Northwestern would leverage its strong materials research faculty and ties with the advanced materials industry and will work to expand the Northwestern-Argonne Institute for Science and Technology. UC’s strength would be offering collaborations with its new Institute for Molecular Engineering.

• Like ANL, Berkeley National Lab will be leveraging its supercomputer. The lab says its National Energy Research Scientific Computing Center will be tripling supercomputing hours for the already successful Materials Project. Lab officials say this will amount to 40 million hours by 2013.

• The National Nanotechnology Initiative, which has been something of a model for MGI, says it will be working to “stimulate the development of models, simulation tools, and databases that enable the prediction of specific properties and characteristics of nanoscale materials. Also, approaches, protocols, and standards developed through MGI activities may be initially explored, tested, or evaluated specifically for nanoscale materials under NNI efforts.”

• The DOE is evaluating proposals for up to $12 million (from FY 2012) “of research in predictive theory and modeling for materials and chemical sciences. This research will combine computational tools, experimental tools, and digital data to advance materials and chemical processes; provide user-friendly software that captures the essential physics and chemistry of relevant systems.”

• In parallel, the DOE’s Office of Science says it is launching new “SciDAC” (Scientific Discovery through Advanced Computing) partnerships among materials and chemical researchers, applied mathematicians and computer scientists to develop new algorithms and computational approaches. The OS already funds the Computational Materials and Chemical Sciences Network of interdisciplinary teams that develop and test new software of relevance to materials and chemical processes.

• DOE’s Office of Energy Efficiency and Renewable Energy says it is using MGI principles as part of a $14 million Lightweighting effort in its Vehicle Technologies and the Fuel Cells Technologies programs. The EERE says the latter has already screened millions of unique material compositions computationally.

NIST says it is now developing “(1) standards and tools for the representation and interoperability of materials data, whether from simulation or experiment; (2) techniques and standards for the interoperation of modeling systems operating at multiple length and time scales and techniques; and (3) tools for the quality assessment of models, simulations, and the materials data generated from them.” NIST’s Advanced Materials for Industry program says it will also participate in a series of workshops to identify and develop MGI measurements and standards.

• NSF notes that it has launched its Designing Materials to Revolutionize and Engineer our Future program in support of the MGI. The DMREF program, led by its Mathematical and Physical Sciences and Engineering Directorates, will fund “transformative approaches to accelerate materials discovery, development and manufacturing, and to advance fundamental materials understanding so that material properties can be predicted, optimized, and ultimately controlled through design.” The first DMREF awards are expected this summer and NSF intends to continue the program in upcoming years.

• One challenge for all MGI efforts is whether the infrastructure to handle MGI-related data can keep up with the various materials exploration initiatives. Along these lines, the NSF says it is also funding a project it calls Cyber-infrastructure for the 21st Century (CIF21), plus a program called Core Techniques and Technologies for Advancing Big Data Science & Engineering.

• The DOD’s Office of Naval Research has awarded basic research projects to “improve the prediction and optimization of materials properties through new approaches to modeling material characteristics.

• The Army Research Laboratory recently launched two basic-research collaborative enterprises “to design materials suitable for the unique requirements of the nation’s soldiers.” One is a consortium led by Johns Hopkins University to develop new materials “designed to protect soldiers in extreme dynamic environments.” The other will by led by the University of Utah to develop “electronic materials through multidisciplinary and multi-scale modeling.”

• The Air Force Research Laboratory will be awarding a university center of excellence “focused on developing the fundamental science of computational and experimental methods common to all structural materials.”

I am particularly happy to see that the announcement from the University Materials Council regarding how to prepare a new generation of scientists, engineers and IT professional in how to support and use Big Data in materials development.

However, one glaring piece that seems to be missing are proposals to offering new training in modeling and computational methods, and data management for early- and mid-career professionals in materials science, a significant problem identified by a federal panel just a few weeks ago. (This topic deserves much longer discussion, but I do wonder if some of this could be accomplished by developing quality online coursework based on some of the emerging models, such as the new Coursera and Udemy initiatives.)