Data-driven glass/ceramic science research: Insights from the glass and ceramic and data science/informatics communities
Corresponding Author
Eileen De Guire
The American Ceramic Society, Westerville, Ohio
Correspondence
Eileen De Guire, The American Ceramic Society, 550 Polaris Pkwy, Ste 510Westerville, OH 43082.
Email: [email protected]
Search for more papers by this authorLaura Bartolo
Northwestern-Argonne Institute for Science and Engineering, Northwestern University, Evanston, Illinois
Search for more papers by this authorRam Devanathan
Energy and Environment Directorate, Pacific Northwest National Laboratory, Richland, Washington
Search for more papers by this authorElizabeth C. Dickey
Department of Materials Science and Engineering, North Carolina State University, Raleigh, North Carolina
Search for more papers by this authorRoger H. French
Department of Materials Science and Engineering, Case Western Reserve University, Cleveland, Ohio
Search for more papers by this authorMartin Harmer
Department of Materials Science and Engineering, Lehigh University, Bethlehem, Pennsylvania
Search for more papers by this authorEdgar Lara-Curzio
Mechanical Properties and Mechanics Group, Oak Ridge National Laboratory, Oak Ridge, Tenn
Search for more papers by this authorEmmanuel Maillet
Materials Science and Engineering, GE Global Research, Niskayuna, New York
Search for more papers by this authorJohn Mauro
Department of Materials Science and Engineering, The Pennsylvania State University, University Park, Pennsylvania
Search for more papers by this authorMark Mecklenborg
The American Ceramic Society, Westerville, Ohio
Search for more papers by this authorKrishna Rajan
Department of Materials Design and Innovation, University at Buffalo, Buffalo, New York
Search for more papers by this authorJeffrey Rickman
Department of Materials Science and Engineering, Lehigh University, Bethlehem, Pennsylvania
Search for more papers by this authorSusan Sinnott
Department of Materials Science and Engineering, The Pennsylvania State University, University Park, Pennsylvania
Search for more papers by this authorLogan Ward
Globus Labs, University of Chicago, Chicago, Illinois
Search for more papers by this authorRick Weber
Materials Development Inc., Arlington Heights, Illinois
Search for more papers by this authorCorresponding Author
Eileen De Guire
The American Ceramic Society, Westerville, Ohio
Correspondence
Eileen De Guire, The American Ceramic Society, 550 Polaris Pkwy, Ste 510Westerville, OH 43082.
Email: [email protected]
Search for more papers by this authorLaura Bartolo
Northwestern-Argonne Institute for Science and Engineering, Northwestern University, Evanston, Illinois
Search for more papers by this authorRam Devanathan
Energy and Environment Directorate, Pacific Northwest National Laboratory, Richland, Washington
Search for more papers by this authorElizabeth C. Dickey
Department of Materials Science and Engineering, North Carolina State University, Raleigh, North Carolina
Search for more papers by this authorRoger H. French
Department of Materials Science and Engineering, Case Western Reserve University, Cleveland, Ohio
Search for more papers by this authorMartin Harmer
Department of Materials Science and Engineering, Lehigh University, Bethlehem, Pennsylvania
Search for more papers by this authorEdgar Lara-Curzio
Mechanical Properties and Mechanics Group, Oak Ridge National Laboratory, Oak Ridge, Tenn
Search for more papers by this authorEmmanuel Maillet
Materials Science and Engineering, GE Global Research, Niskayuna, New York
Search for more papers by this authorJohn Mauro
Department of Materials Science and Engineering, The Pennsylvania State University, University Park, Pennsylvania
Search for more papers by this authorMark Mecklenborg
The American Ceramic Society, Westerville, Ohio
Search for more papers by this authorKrishna Rajan
Department of Materials Design and Innovation, University at Buffalo, Buffalo, New York
Search for more papers by this authorJeffrey Rickman
Department of Materials Science and Engineering, Lehigh University, Bethlehem, Pennsylvania
Search for more papers by this authorSusan Sinnott
Department of Materials Science and Engineering, The Pennsylvania State University, University Park, Pennsylvania
Search for more papers by this authorLogan Ward
Globus Labs, University of Chicago, Chicago, Illinois
Search for more papers by this authorRick Weber
Materials Development Inc., Arlington Heights, Illinois
Search for more papers by this authorFunding information
Organization and award number: NIST AMTech Award No. 70NANB15H073.
Abstract
Data-driven science and technology have helped achieve meaningful technological advancements in areas such as materials/drug discovery and health care, but efforts to apply high-end data science algorithms to the areas of glass and ceramics are still limited. Many glass and ceramic researchers are interested in enhancing their work by using more data and data analytics to develop better functional materials more efficiently. Simultaneously, the data science community is looking for a way to access materials data resources to test and validate their advanced computational learning algorithms. To address this issue, The American Ceramic Society (ACerS) convened a Glass and Ceramic Data Science Workshop in February 2018, sponsored by the National Institute for Standards and Technology (NIST) Advanced Manufacturing Technologies (AMTech) program. The workshop brought together a select group of leaders in the data science, informatics, and glass and ceramics communities, ACerS, and Nexight Group to identify the greatest opportunities and mechanisms for facilitating increased collaboration and coordination between these communities. This article summarizes workshop discussions about the current challenges that limit interactions and collaboration between the glass and ceramic and data science communities, opportunities for a coordinated approach that leverages existing knowledge in both communities, and a clear path toward the enhanced use of data science technologies for functional glass and ceramic research and development.
Supporting Information
Filename | Description |
---|---|
jace16677-sup-0001-TableS1-S10.docxapplication/docx, 20.2 KB |
Please note: The publisher is not responsible for the content or functionality of any supporting information supplied by the authors. Any queries (other than missing content) should be directed to the corresponding author for the article.
REFERENCES
- 1 The American Ceramic Society. Functional glass manufacturing innovation consortium. https://ceramics.org/professional-resources/functional-glass-manufacturing-innovation-consortium. Accessed May 26, 2019.
- 2Carslisle NB, Rickman JW. Workshop on the convergence of materials research and multi-sensory data science roadmap. Lehigh University; 2018 [Unpublished].
- 3Rajan K. Materials informatics. Mater Today. 2005; 8(10): 38–45.
- 4 National Research Council. Committee on Integrated Computational Materials Engineering, National Materials Advisory Board, Division on Engineering and Physical Sciences. Integrated computational materials engineering: A transformational discipline for improved competitiveness and national security. Washington, DC: National Academies Press. 2008;ISBN:9780309178211.
- 5 Materials genome initiative. https://www.mgi.gov. Accessed November 25, 2018.
- 6 High Performance Computing for Manufacturing. https://hpc4mfg.llnl.gov. Accessed November 25, 2018.
- 7Kalil T, Bruce A. cochairs. National Science and Technology Council Committee on Technology. National nanotechnology initiative strategic plan. http://www.nano.gov/sites/default/files/2016_nni_strategic_plan_public_comment_draft.pdf. Accessed November 25, 2018.
- 8Holdren JP, Donovan S. cochairs. The National Strategic Computing Initiative Executive Council. National strategic computing initiative strategic plan. https://www.whitehouse.gov/sites/whitehouse.gov/files/images/NSCI%20Strategic%20Plan_20160721.pdf.pdf. Accessed November 25, 2018.
- 9Felten E, Garris M. cochairs. National Science and Technology Council, Networking and Information Technology Research and Development Subcommittee. The national artificial intelligence research and development strategic plan. [cited Nov. 25, 2018]. https://www.nitrd.gov/PUBS/national_ai_rd_strategic_plan.pdf. Accessed November 25, 2018.
- 10 Office of Energy Efficiency and Renewable Energy. Workshop on artificial intelligence applied to materials discovery and design. https://energy.gov/eere/amo/events/workshop-artificial-intelligence-applied-materials-discovery-and-design. Accessed November 3, 2018.
- 11 Centre Européen de Calcul Atomique et Moléculaire. École Polytechnique Fédérale de Lausanne. 2nd NOMAD (Novel Materials Discovery) Industry Workshop. https://www.cecam.org/workshop-1377.html. Accessed November 25, 2018.
- 12 Centre Européen de Calcul Atomique et Moléculaire. École Polytechnique Fédérale de Lausanne. Big-data driven materials science. https://www.cecam.org/workshop-1437.html. Accessed November 25, 2018.
- 13 Centre Européen de Calcul Atomique et Moléculaire. École Polytechnique Fédérale de Lausanne. Machine learning in atomistic simulations. https://www.cecam.org/workshop-746.html. Acccessed November 25, 2018.
- 14Le TC, Winkler DA. Discovery and optimization of materials using evolutionary approaches. Chem Rev. 2016; 116: 6107–32.
- 15DeCost BL, Holm EA. A computer vision approach for automated analysis and classification of microstructural image data. Comput Mater Sci. 2015; 110: 126–33.
- 16DeCost BL, Holm EA. Exploring the microstructure manifold: Image texture representations applied to ultrahigh carbon steel microstructure. Acta Mater. 2017; 133: 30–40.
- 17Balanchandran PV, Kowalski B, Sehirlioglu A, Lookman T. Experimental search for high-temperature ferroelectric perovskites guided by two-step machine learning. Nat Commun. 2018; 9: 1668.
- 18Hutchinson ML, Antono E, Gibbons BM, Paradiso S, Ling J, Meredig B. Overcoming data scarcity with transfer learning. 2017, arXiv preprint arXiv:1711.05099. Presented at the 31st Conference on Neural Information Processing Systems (NIPS 2017). Long Beach, CA; 2017.
- 19Ling J, Hutchinson ML, Antono E, Paradiso S, Meredig B. High-dimensional materials and process optimization using data-driven experimental design with well-calibrated uncertainty estimates. Integr Mater Manuf Innov. 2017; 6(3): 207–17.
- 20Steele B. Oxygen ion conductors and their technological applications. Solid State Ionics. 1992; 13(2): 17–28.
- 21Jasinski P, Suzuki T, Anderson HU. Nanocrystalline undoped ceria oxygen sensor. Sens Actuators B Chem. 2003; 95(1–3): 73–7.
- 22Haile SM. Fuel cell materials and components. Acta Mater. 2003; 51(19): 5981–6000.
- 23Kharton VV, Yaremchenko AA, Kovalevsky AV, Viskup AP, Naumovic EN, Kerko PF. Perovskite-type oxides for high-temperature oxygen separation membranes. J Membrane Sci. 1999; 163(2): 307–17.
- 24Michel K, Meredig B. Beyond bulk single crystals: a data format for all materials structure-property-processing relationships. MRS Bull. 2016; 41(08): 617–23.
- 25O'Mara J, Meredig B, Michel K. Materials data infrastructure: a case study of the Citrination platform to examine data import, storage, and access. JOM. 2016; 68(8): 2031–4.
- 26Meredig B, Agrawal A, Kirklin S, Saal JE, Doak JW, Thompson A, et al. Combinatorial screening for new materials in unconstrained composition space with machine learning. Phys Rev B. 2014; 89(9): 094104.
- 27Ling J, Hutchinson M, Antono E, Paradiso S, Meredig B. High-dimensional materials and process optimization using data-driven experimental design with well-calibrated uncertainty estimates. IMMI. 2017; 6(3): 207–17.
- 28Huang R, Davenport TC, Meredig B, Haile SM. Private communication.
- 29Hu Y, Gunapati VY, Zhao P, Gordon D, Wheeler NR, Hossain MA, et al. A nonrelational data warehouse for the analysis of field and laboratory data from multiple heterogeneous photovoltaic test sites. IEEE J Photovoltaics. 2017; 7(1): 230–6.
- 30French RH, Podgornik R, Peshek TJ, Bruckman LS, Xu Y, Wheeler NR, et al. Degradation science: mesoscopic evolution and temporal analytics of photovoltaic energy materials. Curr Opin Solid St M. 2015; 19: 212–26.
- 31 Apache Hadoop. Apache Software Foundation; 2018. http://hadoop.apache.org. Accessed July 13, 2018.
- 32 Apache Software Foundation. Apache Spark™—Unified analytics engine for big data; 2018. http://spark.apache.org. Accessed July 13, 2018.
- 33Klinke AG, Gok A, Ifeanyi SI, Bruckman LS. A non-destructive method for crack quantification in photovoltaic backsheets under accelerated and real-world exposures. Polym Degrad Stab. 2018; 153: 244–54.
- 34Huang W-H, Wheeler N, Klinke A, Xu Y, Du W, Gok A, et al. netSEM: Network structural equation modelling; 2018. https://CRAN.R-project.org/package=netSEM. Accessed June 14, 2018.
- 35Jahn U, Herz M, Köntges M, Parlevliet D, Paggi M, Tsanakas I, et al. Review on IR and EL imaging for PV field applications. IEA-PVPS Task 13; 2018. http://www.iea-pvps.org/index.php?xml:id=480. Accessed June 10, 2018.
- 36 GitHub. A development platform, San Francisco, CA. http://www.github.com. Accessed July 29, 2018.
- 37 Atlassian Bitbucket. Developer of collaboration and productivity software. San Francisco, CA: Atlassian Corporation Plc. http://www.bitbucket.org. Accessed July 29, 2018.
- 38Chansler R, Kuang H, Radia S, Shvachko K, Srinvas S The Hadoop distributed file system; 2018. http://www.aosabook.org/en/hdfs.html. Accessed July 29, 2018.
- 39 GitLab. Open source single application for DevOps lifecycle.. San Francisco, CA: GitLab Inc. http://www.gitlab.com. Accessed July 29, 2018.
- 40Balachandran PV, Kowalski B, Sehirlioglu A, Lookman T. Experimental search for high-temperature ferroelectric perovskites guided by two-step machine learning. Nat Commun. 2018; 9: 1668.
- 41Rubel F, Brugger K, Haslinger K, Auer I. The climate of the European Alps: shift of very high resolution Köppen-Geiger climate zones 1800–2100. Meteorol Z. 2016; 26(2): 115–25.
- 42Bryant C, Wheeler NR, Rubel F, French RH. Kgc: Koeppen-Geiger Climatic Zones. 2017. https://cran.r-project.org/web/packages/kgc/index.html. Accessed November 20, 2017.
- 43Peshek TJ, Fada JS, Hu Y, Xu Y, Elsaeiti MA, Schnabel E, et al. Insights into metastability of photovoltaic materials at the mesoscale through massive I-V analytics. J Vac Sci Technol B. 2016; 34: 050801.
- 44Pickering EM, Hossain MA, French RH, Abramson AR. Building electricity consumption: data analytics of building operations with classical time series decomposition and case based subsetting. Energy Build. 2018; 177: 184–96.
- 45Verma AK, French RH, Carter J. Physics-informed network models: a data science approach to metal design. Integr Mater Manuf Innov. 2017; 6: 279–87.
- 46Curran AJ, Hu Y, Haddadian R, Meakin D, Peshek TJ, French RH. Determining the power change rate of 373 plant inverter's time-series data across multiple climate zones, using a month-by-month data science analysis. IEEE PVSC-44, June 25–30, 2017. http://www.ieee-pvsc.org/PVSC44/. Accessed July 17, 2019.
- 47Mauro JC. Decoding the glass genome. Curr Opin Solid St M. 2018; 22(2): 58–64.
- 48Mauro JC, Tandia A, Vargheese KD, Mauro YZ, Smedskjaer MM. Accelerating the design of functional glasses through modeling. Chem Mater. 2016; 28(12): 4267–77.
- 49Ward CH, Warren JE, Hanisch RJ. Making materials science and engineering data more valuable research products. Integr Mater Manuf Innov. 2014; 3: 22.
10.1186/s40192-014-0022-8 Google Scholar
- 50Inoshita T, Jeong S, Hamada N, Hosono H. Exploration for two-dimensional electrides via database screening and ab initio calculation. Phys Rev X. 2014; 4(3): 031023.
- 51Lebègue S, Björkman T, Klintenberg M, Nieminen RM, Eriksson O. Two-dimensional materials from data filtering and ab initio calculations. Phys Rev X. 2013; 3(3): 031002.
- 52Hautier G, Miglio A, Ceder G, Rignanese G-M, Gonze X. Identification and design principles of low hole effective mass p-type transparent conducting oxides. Nat Commun. 2013; 4(1): 2292
- 53Zakutayev A, Zhang X, Nagaraja A, Yu L, Lany S, Mason TO, et al. Theoretical prediction and experimental realization of new stable inorganic materials using the inverse design approach. J Am Chem Soc. 2013; 135(27): 10048–54.
- 54Saal JE, Kirklin S, Aykol M, Meredig B, Wolverton C. Materials design and discovery with high-throughput density functional theory: the open quantum materials database (QQMD). JOM. 2013; 65(11): 1501–9.
- 55 AFLOW: automatic—FLOW for materials discovery. [cited Nov. 25, 2018]. www.aflowlib.org
- 56Jain A*, Ong SP*, Hautier G, Chen W, Richards WD, Dacek S et al. (*=equal contributions). The materials project: a materials genome approach to accelerating materials innovation. APL Mater. 2013; 1(1): 011002.
- 57Jain A. Materials project. The materials project. 2018. https://materialsproject.org/. Accessed July 13, 2018.
- 58 AKos GmbH. Sciglass-glass property information system. http://www.akosgmbh.de/sciglass/sciglass.htm. Accessed November 25, 2018.
- 59 International glass database system: INTERGLAD Ver. 7. http://www.newglass.jp/interglad_n/gaiyo/info_e.html. Accessed November 25, 2018.
- 60Freiman S, Rumble J. Current availability of ceramic property data and future opportunities. Am Ceram Soc Bull. 2013; 92(3): 34–9.
- 61Kim E, Huang K, Saunders A, McCallum A, Ceder G, Olivetti E. Materials synthesis insights from scientific literature via text extraction and machine learning. Chem Mater. 2017; 29: 9436–44.
- 62Cohen KB, Hunter LE. Text mining for translational bioinformatics. PLOS Comput Biol. 2013; 9(4):e1003044.
- 63Kajikawa Y, Abe K, Noda S. Filling the gap between researchers studying different materials and different methods: A proposal for structured keywords. J Info Sci. 2006; 32(6): 511–24.
- 64Curtarolo S, Hart G, Nardelli MB, Mingo N, Sanvito S, Levy O. The high-throughput highway to computational materials design. Nat Mat. 2013; 12: 191–201.
- 65Hughes D, French RH. Crafting a minor to produce T-shaped graduates. 2016. http://tsummit.org/files/T-Summit_Speaker_Abstracts-2016.pdf. Accessed November 25, 2018.
- 66 Business Higher Education Forum. Creating a minor in applied data science. 2016. http://www.bhef.com/publications/creating-minor-applied-data-science. Accessed August 16, 2016.
- 67Wadia C, Stebbins M. It's time to open materials science data. White House: The White House, Office of Science and Technology Policy. 2015. https://www.whitehouse.gov/blog/2015/02/06/its-time-open-materials-science-data. Accessed April 27, 2015.
- 68Announcement: reducing our irreproducibility. Nature. 2013; 496: 398–398.
- 69Peng RD. Reproducible research in computational science. Science. 2011; 334: 1226–7.
- 70Marburger IIIJH. Harnessing the power of digital data for science and society: Report of the interagency working group on digital data to the Committee on Science of the National Science and Technology Council. 2009. https://catalog.data.gov/dataset/harnessing-the-power-of-digital-data-for-science-and-society-report-of-the-interagency-wor. Accessed May 30, 2019.
- 71Allison J, Cowles B, DeLoach J, Pollock T, Spanos G. Integrated computational materials engineering (ICME): Implementing ICME in the aerospace, automotive, and maritime industries. Warrendale: The Minerals, Metals & Materials Society; 2013. http://d3em.tamu.edu/wp-content/uploads/2016/04/Report-TMS_icme_study_2013PDF.pdf. Accessed July 17, 2019.
- 72 DOE Public Access Plan. Department of Energy, (n.d.). http://energy.gov/downloads/doe-public-access-plan. Accessed November 27, 2016.
- 73Wilkinson MD, Dumontier M, Aalbersberg IJ, Appleton G, Axton M, Baak A, et al. Comment: the FAIR guiding principles for scientific data management and stewardship. Sci Data. 2016; 3: 160018.
- 74 National Science Foundation. Dissemination and sharing of research results. https://www.nsf.gov/bfa/dias/policy/dmp.jsp. Accessed November 25, 2018.
- 75 Choose a License (n.d.). Choose an open source license. http://choosealicense.com/. Accessed April 8, 2016.
- 76 Open Data Commons. Open Data Commons Open Database License (ODbL). 2018 [cited April 8, 2016]. http://opendatacommons.org/licenses/odbl/. Accessed April 8, 2016.
- 77Hendler J, Holm J, Musialek C, Thomas G. US government linked open data: semantic.data.gov. IEEE Intell Syst. 2012; 27(3): 25–31.
- 78Lowndes J, Best BD, Scarborough C, Afflerbach JC, Frazier MR, O'Hara CC, et al. Our path to better science in less time using open data science tools. Nature Ecol Evol. 2017; 1: 0160.
- 79 DataONE. Earth, data observation network for Earth. https://www.dataone.orgs. Accessed July 17, 2019.
- 80Michener WK. Ten simple rules for creating a good data management plan. PLoS Comput Biol. 2015; 11(10): 1–9.
- 81Chaussabel B, Ueno H, Banchereau J, Quinn C. Data management: it starts at the bench. Nat Immunol. 2009; 10(12): 1225–7.
- 82Kowalczyk ST. Before the repository: Defining the preservation threats to research data in the lab. JCDL '15 Proceedings of the 15th ACM/IEEE-CS Joint Conference on Digital LibrariesKnoxville; 2015.
- 83 ASM International. Materials data analytics: a path-finding workshop results. 2015. https://www.asminternational.org/documents/10192/25925847/ASM+MDA+Workshop+Report+Final.pdf/0e29644e-a439-4928-a07a-8718817a46e4. Accessed November 25, 2018.
- 84Becker CA, Tavazza F, Trautt ZT, de Macedo R. Considerations for choosing and using force fields and interatomic potentials in materials science and engineering. Curr Opin Solid St M. 2013; 17(6): 277–83.
- 85Wondraczek L, Mauro JC. Advancing glasses through fundamental research. J Eur Ceram Soc. 2009; 29: 1227–34.
- 86Wang M, Krishnan N, Wang B, Smedskjaer MM, Mauro JC, Bauchy M. A new transferable interatomic potential for molecular dynamics simulations of borosilicate glasses. J Non Cryst Solids. 2018; 498: 294–304.
- 87 UK Centre for Materials Education. The Higher Education Academy. http://www.materials.ac.uk/elearning/matter/. Accessed November 25, 2018.
- 88 Granta Materials Intelligence. CES 2018 EduPack. http://www.grantadesign.com/education/. Accessed November 25, 2018.
- 89 Granta Design. Materials education symposia.. http://www.materialseducation.com/. Accessed November 25, 2018.
- 90Dickey EC, Greer A. Big data meets materials science: Training the future generation. Am Ceram Soc Bull. 2017; 96(6): 40–4.
- 91Chang CN, Semma B, Pardo ML, Fowler D. Data-enabled discovery and design of energy materials (D3EM): Structure of an interdisciplinary materials design graduate program. MRS Adv. 2017; 2(31–32): 1693–8.
- 92 Committee on Facilitating Interdisciplinary Research, National Academy of Sciences, National Academy of Engineering, and Institute of Medicine. Facilitating interdisciplinary research. The National Academies Press; 2005. http://www.nap.edu/catalog/11153.html. Accessed July 17, 2019.
- 93Strober M. Interdisciplinary conversations: challenging habits of thought. Palo Alto, CA: Stanford University Press; 2010.
- 94 Business Higher Education Forum. Creating a minor in applied data science. 2016. http://www.bhef.com/publications/creating-minor-applied-data-science. Accessed August 16, 2016.
- 95Rajan K. Materials informatics: The materials “gene” and Big Data. Annu Rev Mater Res. 2015; 45: 153–69.
Citing Literature
November 2019
Pages 6385-6406