Issues related to the Rise of Data in Materials Research can be divided into six major themese as outlined below.
Theme 1 — Materials Cyberinfrastructures
Theme 1 Questions
- What is the state-of-the-art in data sharing? How is data currently exchanged in collaborations? What are current bottlenecks? What do researchers wish they had?
- How do we get people from different disciplines to collaborate?
- How do we get theorists and experimentalists to collaborate in data sharing and integration?
- How do we create a connected federation of cyberinfrastructures allowing researchers to communicate and exchange information?
- How do we make sure cyberinfrastructures are maintained and upgraded to support and take advantage of the rapidly evolving digital revolution?
- How do we encourage and support efforts to create and make available to the entire community “data translator” or “data exchange” tools that convert data between the many formats used by various cyberinfrastructures?
- How can we learn from successful efforts in other fields such as iMechanica?
Theme 1 Reading List
- Billinge, Simon J. L., Rajan, Krishna, and Sinnott, Susan B., "From Cyberinfrastructure to Cyberdiscovery in Materials Science: Enhancing outcomes in materials research, education and outreach", Report from a workshop held in Arlington, Virginia August 3rd-5th, 2006, Sponsored by the National Science Foundation. [link]
- David, Paul A., "Towards a cyberinfrastructure for enhanced scientific collaboration: providing its ‘soft’ foundations may be the hardest part", Oxford Internet Institute, Research Report No.4, August 2004. [link]
- Lippincott, Joan K., "Cyberinfrastructure: opportunities for connections and collaboration", Evolving Information Futures: Conference Proceedings for the 11th Biennial Conference of the Victorian Association for Library Automation, February 6-8, 2002, Melbourne, Australia, pp. 437-450. [link]
- Stein, Lincoln D., "Towards a cyberinfrastructure for the biological sciences: progress, visions and challenges", Naturei Reviews Genetics, Vol. 9, 678-688, September 2008. [link]
- Tadmor, Ellad. B., Elliott, Ryan S., Phillpot, Simon S. and Sinnott, Susan B., "NSF cyberinfrastructures: A new paradigm for advancing materials simulation", Current Opinion in Solid State and Materials Science, Vol. 17, 298-304, 2013. [link]
- Wilbanks, John, "Cyberinfrastructure For Knowledge Sharing", CTWatch Quarterly, Vol. 3, No. 3, August 2007. [link]
Theme 2 — Enabling Infrastructure Creation
Theme 2 Questions
- How do we enable researchers (in particular junior researchers) to contribute to data infrastructures when they are currently only rewarded for doing “Science”?
- How do we track researcher contributions to open tools and online resources?
- How do we (and should we) encourage policy changes at institutions on promotion and tenure?
- How do we obtain funding for initial creation and sustainment of infrastructures once they exist and reach a certain level of maturity?
Theme 2 Reading List
- Pampel, Heinz and Dallmeier-Tiessen, Sunje, "Open Research Data: From Vision to Practice", In Opening Science. The Evolving Guide on How the Internet is Changing Research, Eds.: Bartling, Sönke and Friesike, Sascha, pp. 213-224, Collaboration and Scholarly Publishing, Springer, 2014. [link]
- Parsons, Mark A., "Creating the Culture and Technology for a Global Data Infrastructure", ERCIM News, No. 100, Article 5, January 2015. [link]
- Pratt, Sara E., "Digitizing Earth: Developing a cyberinfrastructure for the geosciences", Earth Magazine, August, 2013. [link]
- Tinkle, Sally, McDowell, David L., Barnard, Amanda, Gygi, Francois, Littlewood, Peter B., "Technology: Sharing data in materials science", Nature, Comment, Vol. 503, Issue 7477, 2013. [link]
Theme 3 — Data Management and Handling
Theme 3 Questions
- What are best practices for data curation (gathering and annotating data), documentation, completeness, and uncertainties, so that data is meaningful when exchanged?
- What are the suitable ontologies and taxonomies (common classifications and terminologies) to be used in labeling and exchanging materials data?
- What can be said in general about metadata that should accompany data?
- How do we get computer science people involved and interested?
- What are the advantages and disadvantages of archiving arbitrary information provided by researchers versus enforcing machine-readable controlled vocabularies?
Theme 3 Reading List
- Arnold, Steven M., Holland Jr., Frederic A., Bednarcyk, Brett A. and Pineda, Evan J., "Combining material and model pedigree is foundational to making ICME a reality", Integrating Materials and Manufacturing Innovation, Vol. 4, 4, 2015. [link]
- Bhat, Talapady N., Bartolo, Laura M., Kattner, Ursula R., Campbell, Carelyn E. and Elliott, John T., "Strategy for extensible, evolving terminology for the Materials Genome Initiative efforts", JOM, Vol. 67, No. 8, 1866-1875, 2015. [link]
- Boyce, Donald E., Dawson, Paul R. amd Miller, Matthew P., "The Design of a Software Environment for Organizing, Sharing, and Archiving Materials Data", Metallurgical and Materials Transactions A, Vol. 40A, 2301-2318, 2009. [link]
- Kalidindi, Surya R. and De Graef, Marc, "Materials Data Science: Current Status and Future Outlook", Annual Review of Materials Research, Vol. 45, 171-193, 2015. [link]
- Ward, Charles H. and Warren, James A., "Materials Genome Initiative: Materials Data", NISTIR 8038, 2004. [link]
- Ward, Charles H., Warren, James A. and Hanisch, Robert J., "Making materials science and engineering data more valuable research products", Integrating Materials and Manufacturing Innovation, Vol. 3, 22, 2014. [link]
Theme 4 — Knowledge from Data
Theme 4 Questions
- How can data be used to do Science?
- What data/properties are needed? What are the predictive models that would use data?
- How do we extract new knowledge from data?
- Philosophically, how do we think about “Science” in this new emerging paradigm of “big data”?
- How do we take advantage of “negative results” published in online repositories, which are currently not normally published?
- How do we balance data mining approaches with “thought-based” Science?
Theme 4 Reading List
- White, Ashley A., "Big data are shaping the future of materials science", MRS Bulletin, Vol. 38, No. 8, 594-595, August 2013. [link]
- Frankel, Felice and Reid, Rosalind, "Big Data: Distilling meaning from data", Nature, Vol. 455, No, 7209, 30, September 4, 2008. [link]
- Lynch, Clifford, "Big Data: How do your data grow?", Nature, Vol. 455, No. 7209, 28-39, September 4, 2008. [link]
- Science Magazine Staff, "Challenges and Opportunities: Introduction to Special Issue on 'Dealing with Data'", Science, Vol. 331, No. 6018, 692-693, February 11, 2011. [link]
Theme 5 — Education of Materials Researchers
Theme 5 Questions
- Does “Big Data” have the potential to make us better teachers?
- How do we teach people to use data to do science?
- How do we prepare materials researchers for data-centric careers and should we be doing so?
- What role do our libraries/librarians have with respect to data? How should their mission be redefined within in the new digital world? How can they be more involved in conducting and facilitating data-driven research?
Theme 5 Reading List
- Battle, Gary M. and Allen, Frank H., "Teaching Three-Dimensional Structural Chemistry Using Crystal Structure Databases. 1. An Interactive Web-Accessible Teaching Subset of the Cambridge Structural Database", Journal of Chemical Education, Vol. 87, No. 8, 809-811, 2010. [link]
- Battle, Gary M. and Allen, Frank H., "Learning about Intermolecular Interactions from the Cambridge Structural Database", Journal of Chemical Education, Vol. 89, No. 1, 38-44, 2012. [link]
- Jahnke, Lori M. and Asher, Andrew, "The Problem of Data: Data Management and Curation Practices Among University Researchers", In The Problem of Data, Eds.: Jahnke, Lori M, Asher, Andrew, and Kerlais, Spencer D. C., Council on Library and Information Resources (CLIR), Publication 154, pp. 3-28, August 2012. [link]
- Kane, Kathryn, "Improving Science through Data Management and Sharing", Undergraduate Research Journal for the Human Sciences, Vol. 12, 2013. [link]
- Palmer, Carole L., Weber, Nicholas M., Munoz, Trevor, and Renear, Allen H., "Foundations of Data Curation: The Pedagogy and Practice of 'Purposeful Work' with Research Data", Archive Journal, Issue 3, Summer 2013. [link]
- Wackerly, Jay Wm., Janowicz, Philip A., Ritchey, Joshua A., Caruso, Mary M., Elliott, Erin L., and Moore, Jeffrey S., "Using the Cambridge Structural Database To Teach Molecular Geometry Concepts in Organic Chemistry", Journal of Chemical Education, Vol. 86, No. 4, 460-464, 2009. [link]
- "Chapter 4: Preparing and Sustaining a Workforce for Digital Curation", In Preparing the Workforce for Digital Curation, National Research Council, 2015. [link]
- "Cyberinfrastructure for Education and Learning for the Future: a Vision and Research Agenda" Computing Research Association (CRA) Report, 2005. [link]
Theme 6 — Grassroots Standards and Government Support
Theme 6 Questions
- What areas of materials research are ready for standardization?
- Will it be helpful to define standards as a community or is it better to let standards grow organically with the inevitable duplication and wasted effort?
- How can funding agencies assist the process?
- How can the Material Genome Initiative (MGI) and Integrated Computational Materials Engineering (ICME) efforts be leveraged?
- Would the creation of a “Materials Institute” similar to IPAM, IMA, CECAM, or a “National Materials Data Vault” with data storage capabilities and IT support for researchers be helpful?
Theme 6 Reading List
- Office of Science and Technology Policy Executive Office of the President, "Obama Administration unveils 'Big Data' initiative: Announces $200 million in new R&D investments", Press Release, March 29, 2012. [link]
- National Science Foundation, "Laying the groundwork for data-driven science", Press Release 14-132, October 1, 2014. [link]
- "Research Funding: The Problem with Priorities" [Editorial], Nature Materials, Vol. 2, No. 10, 639, October 2003. [link]
- The Minerals, Metals & Materials Society (TMS), "Modeling Across Scales: A Roadmapping Study for Connecting Materials Models and Simulations Across Length and Time Scales", Warrendale, PA: TMS, 2015. [link]
- Wadia, Cyrus and Stebbins, Michael, "It's Time to Open Materials Sciene Data", White House Blog, February 6, 2015. [link]
Recommended actions for each of the Themes follow in the Recommendations section.