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Suggested Citation:"5 Counterparts Around the World." National Academies of Sciences, Engineering, and Medicine. 2023. NSF Efforts to Achieve the Nation's Vision for the Materials Genome Initiative: Designing Materials to Revolutionize and Engineer Our Future (DMREF). Washington, DC: The National Academies Press. doi: 10.17226/26723.
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5

Counterparts Around the World

Across the globe, a number of international activities have a focus similar to that of the Designing Materials to Revolutionize and Engineer Our Future (DMREF) and Materials Genome Initiative (MGI) programs within the United States, even though no program is structured exactly as DMREF. Summarized below are efforts spanning North America, Europe, and Asia, including research consortia within Canada, India, China, South Korea, and the European Union. Academic and industrial partnerships are common themes among the international research consortia, all striving to make materials faster and cheaper for applications in health care, energy, and the environment.

To this end, the consortia seek to transform paradigms for materials discovery through the integration of theory, computation, data science, automation, and experimentation. Moreover, similar to the domestic DMREF and MGI programs, the international consortia also focus on workforce development to educate the next generation of materials scientists.

Collectively, the programs highlighted below reflect the diversity of approaches to accelerate materials science, engineering, and translation to industrial products. Objectives range from being application-oriented to forwarding specific disciplines or developing pervasive tools and infrastructure. The approaches range from developing collaborative communities and ecosystems that span boarders or focus within a country, to establishing specific institutes. Based on the intersecting goals across the initiatives at home and abroad, the DMREF program may benefit from collaboration and coordination with global partners. In addition to the activities that focus on materials development, there are also goals that could benefit from

Suggested Citation:"5 Counterparts Around the World." National Academies of Sciences, Engineering, and Medicine. 2023. NSF Efforts to Achieve the Nation's Vision for the Materials Genome Initiative: Designing Materials to Revolutionize and Engineer Our Future (DMREF). Washington, DC: The National Academies Press. doi: 10.17226/26723.
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the process—for example, the United Nations Sustainable Development Goals1 as well as the National Academy of Engineering’s grand challenges for engineering.2

INTERNATIONAL EFFORTS

The Mission Innovation Initiative3 was founded in November 2015 by 20 global members representing more than 80 percent of global clean energy research and development (R&D) investment who agreed to support a joint statement on innovation. Each member pledged to seek to double public-sector clean energy investment over 5 years. Government commitment was complemented by a private-sector initiative led by Bill Gates’s Breakthrough Energy coalition. As an example of the scale of the initiative, from 2015–2020, Canada invested more than $100 million into CAD infrastructure and programs. The vision for mission innovation was developed focused on energy and eventually evolved into becoming a subset and guiding the broader acceleration consortium. For example, the German-Canadian materials acceleration center coordinates a joint effort on self-driving facilities. This initiative helped with the definition of a materials innovation effort in India. The initiative was renewed as Mission Innovation 2.0 for 2020–2025 with an aim to deploy globally, grow international collaborations, provide workforce training and technology transfer to commercialization, and dramatically accelerating innovation.

Canada: The Acceleration Consortium

Padraic Foley (Acceleration Consortium) and Mark Kozdras and Anjuli Szawiola (Natural Resources Canada) presented the Acceleration Consortium and Mission Innovation efforts in Canada to the committee. Following is a summary from this meeting.

The Acceleration Consortium is a global network based at the University of Toronto. The consortium has three key goals:4

  1. “Research: To transform scientific innovation by leveraging self-driving labs to accelerate materials discovery, while making fundamental breakthroughs in [artificial intelligence] AI, robotics, computational and materials science.

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1 The website for the United Nations Sustainable Development Goals is https://www.un.org/sustainabledevelopment/sustainable-development-goals, accessed October 1, 2022.

2 The website for the National Academy of Engineering’s grand challenges is http://www.engineeringchallenges.org/challenges.aspx, accessed October 1, 2022.

3 The website for Mission Innovation is http://mission-innovation.net, accessed April 2, 2022.

4 Acceleration Consortium, n.d., “Vision,” https://acceleration.utoronto.ca, accessed September 30, 2022.

Suggested Citation:"5 Counterparts Around the World." National Academies of Sciences, Engineering, and Medicine. 2023. NSF Efforts to Achieve the Nation's Vision for the Materials Genome Initiative: Designing Materials to Revolutionize and Engineer Our Future (DMREF). Washington, DC: The National Academies Press. doi: 10.17226/26723.
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  1. Network: To convene an innovation ecosystem of academia, government, industry and entrepreneurs to marry technological breakthroughs to commercial translation and company creation that address genuine market needs.
  2. Training: To create a nation-wide training platform to provide the next generation of talent with industry-relevant AI and material science experience.”

Researchers will focus on developing materials/molecules for areas such as sustainable development, circular economy, drug discovery, and transformative digital technologies. Some examples from these areas include (1) drugs, therapeutics, excipients, and advanced medical materials; (2) environmentally friendly/biodegradable plastics and fabrics; (3) flow batteries for energy storage; (4) low carbon cements and materials for energy generation; and (5) transformation and new classes of materials to launch new industries. To enhance the effectiveness of self-driven laboratories, a suite of capabilities will be built, including quantum-based simulations, structure function models, deep learning and machine learning (ML) algorithms for experimental design, chemical synthesis/characterization, ontologies and databases, and robotics and control systems.

Currently, the ecosystem comprises 38 universities with more than 70 principal investigators across 11 countries. It is tied to two foundations and to several research institutes, venture funds, and industry partners. Data and infrastructure needs will be defined jointly with industrial partners in upcoming meetings. Argonne National Laboratory is also involved in these discussions, and there is active engagement with international efforts to identify best practices.

The Mission Innovation initiative5 was founded in November 2015 by 20 global members representing more than 80 percent of global clean energy R&D investment who agreed to support a joint statement on innovation. Each member pledged to double public sector clean energy investment over 5 years. The vision for mission innovation was developed to focus on energy, and eventually evolved into becoming a subset of and guiding the broader acceleration consortium. For example, the German-Canadian Materials Acceleration Centre coordinates a joint effort on self-driving facilities. This initiative helped define a materials innovation effort in India. The initiative was renewed as Mission Innovation 2.0 for 2020–2025 with an aim to deploy globally; to grow international collaborations, workforce training, and technology transfer to commercialization; and to dramatically accelerate innovation.

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5 The website for Mission Innovation is http://mission-innovation.net, accessed April 2, 2022.

Suggested Citation:"5 Counterparts Around the World." National Academies of Sciences, Engineering, and Medicine. 2023. NSF Efforts to Achieve the Nation's Vision for the Materials Genome Initiative: Designing Materials to Revolutionize and Engineer Our Future (DMREF). Washington, DC: The National Academies Press. doi: 10.17226/26723.
×

India: Material Acceleration Platforms

India was a founding member of the 2015 Mission Innovation effort discussed previously. Three Integrated Clean Energy Material Acceleration Platforms in India were launched in April 2022 by the Department of Science and Technology (DST).6 These platforms would leverage emerging capabilities in next-generation computing, AI and ML, and robotics to accelerate the pace of materials discovery up to 10 times faster. The platforms constitute a knowledge network of more than 38 elite institutions and 80 research personnel working on next-generation, low-cost advanced energy materials. The three platforms are as follows:

  1. DST-IISER Thiruvananthapuram Integrated Clean Energy Material Acceleration Platform on Storage, which aims to accelerate the development of solid-state battery technology using machine learning and artificial intelligence through automated processes.
  2. DST-IIT Hyderabad Integrated Clean Energy Material Acceleration Platform on Bioenergy and Hydrogen, which aims to accelerate the development of ultra-efficient commercial biomass and wastewater-to-hydrogen conversion and storage systems through accelerated discovery of novel catalysts, novel storage systems and materials, and optimized plant condition designs.
  3. DST-IIT Kanpur Integrated Clean Energy Material Acceleration Platform on Materials, which aims to design materials for energy harvesting by employing quantum and classical mechanics-enabled atomistic simulations and AI and ML algorithms.

As these projects evolve and reach a suitable level of technical readiness, there will be opportunities to engage with industry for further commercialization. The data generated within the programs will be shared across the collaborators. No specific plans were discussed about building data infrastructure capabilities or data/metadata formats and standards beyond the general comments.

Germany: FAIRmat

The mission statement of the FAIRmat consortium describes powerfully the increasing importance of materials data, both computational and experimental, to future materials research and discovery:

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6 The website for the Integrated Clean Energy Material Acceleration Platforms funding opportunity is https://dst.gov.in/integrated-clean-energy-material-acceleration-platform-launched-funding-opportunity-announced, accessed April 2, 2022.

Suggested Citation:"5 Counterparts Around the World." National Academies of Sciences, Engineering, and Medicine. 2023. NSF Efforts to Achieve the Nation's Vision for the Materials Genome Initiative: Designing Materials to Revolutionize and Engineer Our Future (DMREF). Washington, DC: The National Academies Press. doi: 10.17226/26723.
×

Future information-based material development will be based on increasingly complex multidimensional and multiscale data, which will be obtained with the help of various characterization methods and must be made available in a knowledge-oriented manner. Only in this way, it will be possible to create scale and process-spanning models of materials science systems. Today, materials data are described by differently structured data sets, for which only insufficient and equally heterogeneous, individual metadata sets are provided. This prevents the generic use of the data sets for future material developments and severely restricts the use of new techniques for data analysis such as data mining or machine learning. Only with data platforms that overcome these shortcomings it will be possible to create predictive material models with which it will be possible to predict material behavior under different operating conditions. Using system simulations or digital tools based on these models, it is possible to reduce production costs and conserve resources.7

A subcommittee interviewed Claudia Draxl, Dierk Raabe, and Matthias Scheffler, representing FAIRmat activities, on December 14, 2021, and January 18, 2022.

FAIRmat8 is a consortium within Germany’s [National Research Data Infrastructure] Nationalen Forschungsdateninfrastruktur (NFDI)9 engaged in building a FAIR (findable, accessible, interoperable, and reusable) data infrastructure for condensed-matter and materials research. FAIRmat is being funded as a consortium of the NFDI.

FAIRmat is built on four pillars: Computational Materials Science–The NOMAD (NOvel MAterials Discovery) Laboratory, Experimental Materials Science, Soft-matter and Biomolecular Simulations, and Heterogeneous Catalysis. It also includes two branches that support the infrastructure-wide efforts: Digital Tools and Cyber Security, and Artificial Intelligence Tools.

European Union: The NOMAD Laboratory

The NOMAD Laboratory,10 established in 2014 and largely developed by the NOMAD Centre of Excellence, was funded by the European Union as a research grant from the Horizon 2020 research and innovation program from 2015 to 2018. In 2020, the Centre of Excellence was awarded future funding for the next 3 years, with a focus on exascale computing. It provides a large data repository for computational materials science data from more than 100 million calculations, and tools for searching and data mining.

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7 FAIR-DI, n.d., “Pillar B: Experimental Materials Science,” https://www.fair-di.eu/pillars/pillar-b, accessed February 7, 2022.

8 The website for FAIRmat is https://www.fairmat-nfdi.eu/fairmat/consortium, accessed February 7, 2022.

9 The website for the National Research Data Infrastructure is https://www.dfg.de/en/research_funding/programmes/nfdi/index.html, accessed February 7, 2022.

10 The website for the NOMAD Laboratory is https://nomad-lab.eu, accessed February 7, 2022.

Suggested Citation:"5 Counterparts Around the World." National Academies of Sciences, Engineering, and Medicine. 2023. NSF Efforts to Achieve the Nation's Vision for the Materials Genome Initiative: Designing Materials to Revolutionize and Engineer Our Future (DMREF). Washington, DC: The National Academies Press. doi: 10.17226/26723.
×

NOMAD creates, collects, stores, and cleanses computational materials science data that are computed by the most important materials-science codes available today, currently including more than 100 million calculations meeting FAIR data standards. Furthermore, the NOMAD Laboratory develops tools for mining these data in order to find structure, correlations, and novel information that could not be discovered from studying smaller data sets.

The NOMAD Repository11 actively solicits input and output files of all important atomic-scale electronic-structure codes. It is among the largest repositories of input and output files worldwide and keeps data for at least 10 years. The NOMAD Archive12 consists of the open-access data from the NOMAD Repository in a normalized form (i.e., converted regarding units, formats, etc.). This ensures that data from different sources can be compared and collectively operated on. The NOMAD Encyclopedia13 is a publicly available, web-based infrastructure that provides a materials-oriented view on the computational materials data of the NOMAD data collection.

European Union: MAX and E-CAM

There are two other European centers, funded by the European Union programs, that particularly promote high-performance computing (HPC) toward applications of emerging exascale facilities in materials research and innovation. MAX (Materials Design at the Exascale) promotes the exascale transition in the materials domain by developing advanced programming models, algorithms, and libraries. E-CAM is a European HPC center that supports software, training, and consultancy in simulation and modeling.14

Switzerland: NCCR MARVEL Materials Cloud

The National Centres of Competence in Research (NCCR) MARVEL15 is a center on computational design and discovery of novel materials created by the Swiss National Science Foundation (SNSF) in May 2014. The committee interviewed the current director, Nicola Marzari, on December 9, 2021.

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11 See NOMAD, “NOMAD Repository and Archive,” https://nomad-lab.eu/prod/rae/docs/index.html, accessed January 5, 2023.

12 The NOMAD Archive can be found at https://nomad-lab.eu/prod/rae/docs/archive.html, accessed February 7, 2022.

13 The NOMAD Encyclopedia can be found at https://www.nomad-coe.eu/the-project/materials-encyclopedia, accessed February 7, 2022.

14 See MICCoM, “Computational Materials Science Centers and Project Around the World,” http://miccom-center.org/centers.html, accessed October 17, 2022.

15 The website for MARVEL is https://nccr-marvel.ch, accessed February 7, 2022.

Suggested Citation:"5 Counterparts Around the World." National Academies of Sciences, Engineering, and Medicine. 2023. NSF Efforts to Achieve the Nation's Vision for the Materials Genome Initiative: Designing Materials to Revolutionize and Engineer Our Future (DMREF). Washington, DC: The National Academies Press. doi: 10.17226/26723.
×

Like all NCCRs, the funding period covers up to three phases of 4 years each (12 years in total); for each of the first two phases (2014–2018 and 2018–2022), MARVEL was funded with 18 million CHF from the SNSF, matched by funding from École Polytechnique Fédérale de Lausanne (EPFL) and the other institutions. MARVEL targets the accelerated design and discovery of novel materials via a materials informatics platform of database-driven, high-throughput quantum simulations that is powered by advanced electronic-structure capabilities, innovative sampling methods to explore configuration/composition space, and the application of big-data concepts to computational materials science. The research is focused on materials for energy harvesting, storage, and conversion; materials for information- and-communication technologies; and organic crystals/pharmaceuticals. Codes, data, and workflows of the project are disseminated through the Materials Cloud platform and the Quantum Mobile virtual machine, both powered by the materials informatics framework AiiDA (Automated Interactive Infrastructure and Database for Computational Science).16

MARVEL is led by EPFL, and the NCCR involves 33 principal investigators (PIs) across 11 Swiss institutions (Federal Institutes of Technology in Lausanne and Zurich); 5 universities in Basel, Bern, Fribourg, Svizzera Italiana, and Zurich; the Swiss National Supercomputing Centre; the research laboratories of IBM Zurich; and the two federal research institutes (the Paul Scherrer Institute and the Swiss Federal Laboratories for Materials Science and Technology). MARVEL’s research areas can be classified into five industrial application sectors: metallurgy, energy, pharmaceuticals, chemistry/catalysis, and new electronics. Modeling can address the following:

  • The evolution of mechanical properties of crystals with temperature,
  • The selection of new compositions of alloys to reach targeted mechanical properties,
  • The prediction of optical or electrical properties of novel materials, and
  • The identification of the best spatial configuration of a chemical compound.

Such questions can be solved with theoretical models, allowing evaluation of a family of materials before investing in full-scale experimental tests.

In Phase II (2018–2022), MARVEL will dedicate itself to the core goal of major and ambitious design and discovery projects. It has identified six of these on the basis of their scientific and technological relevance, their collaborative framework, their close integration with experimental synthesis and characterization, their relevance for the Swiss experimental and industrial landscape, their leadership and readiness for deployment, and their breadth or novelty. The projects

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16 AiiDA can be found at https://www.aiida.net, accessed February 7, 2022.

Suggested Citation:"5 Counterparts Around the World." National Academies of Sciences, Engineering, and Medicine. 2023. NSF Efforts to Achieve the Nation's Vision for the Materials Genome Initiative: Designing Materials to Revolutionize and Engineer Our Future (DMREF). Washington, DC: The National Academies Press. doi: 10.17226/26723.
×

include complex molecular crystals, complex metal alloys, low-dimensional materials, nanoporous materials, correlated transition-metal oxides, and topological materials.

In addition, there are two incubator projects, which are instruments for smaller promising efforts that engage new investigators and research areas. The first two are dedicated to solid-state ionic conductors and ML. A core structural effort is the Open Science Platform, powered by the AiiDA materials informatics infrastructure and Materials Cloud portal for the dissemination of curated and raw data, educational material, open-source tools, user services, archival solutions, and FAIR-compliant data management plans.

International collaborations, in particular with the research groups participating in the MGI, are pursued to ensure data compatibility and synergies. Natural collaboration arises with the Materials Project, the Open Quantum Materials Database, the SUNCAT Center for Interface Science and Catalysis, and the Crystallography Open Database.

China: Materials Genome Institute

The Materials Genome Institute of Shanghai University17 started in early 2012. The institute set its sights on materials R&D under the concept of “high degree of integration of data, computing, experimental research and application.” Much basic work has been geared toward database construction, integrated computing and software development, and structural and physical characterization. It had the vision to be a world-class center in cutting-edge materials research, with a mission to drive the paradigm transformation in materials research through integrating computation, experiments, and big data, and to educate the next-generation materials workforce.

The wider Shanghai Institute of Materials Genome was established by the Shanghai Science and Technology Commission at the end of 2014. The first members of this institute included Shanghai University, the Shanghai Materials Research Institute, Shanghai Jiaotong University, the Shanghai Institute of Ceramics, the Chinese Academy of Sciences, the Shanghai Institute of Applied Physics, the Shanghai National Light Source Science Center, East China University of Science and Technology, and Fudan University. Under the framework of “materials genome engineering,” the institute is focused on basic research in the fields of materials databases, integrated computing and software development, high-throughput material preparation and characterization, fatigue and failure mechanisms, and technology development.

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17 The website for the Materials Genome Institute is https://en.mgi.shu.edu.cn, accessed October 2, 2022.

Suggested Citation:"5 Counterparts Around the World." National Academies of Sciences, Engineering, and Medicine. 2023. NSF Efforts to Achieve the Nation's Vision for the Materials Genome Initiative: Designing Materials to Revolutionize and Engineer Our Future (DMREF). Washington, DC: The National Academies Press. doi: 10.17226/26723.
×

The Shanghai Institute of Materials Genome has well-equipped laboratory facilities, and the faculty members include six academicians of the Chinese Academy of Sciences and the Chinese Academy of Engineering. It has established collaborations with more than 20 prestigious overseas institutes and universities.18 The institute has five departments: Materials Informatics and Data Science, Integrated Computational Materials Science, Materials Processing and Characterization, Advanced Energy Materials, and Smart Materials and Applied Technology.

In 2016, China launched a Materials Genome Engineering focused on reducing R&D cycle time and cost by half with a focus on energy materials, biomedical, rare-earth functional materials, catalysts, and special alloys.19 This program supports R&D in four key technologies: high-throughput calculation methods, high-throughput preparation and characterization, in-service performance evaluation, and material big data technology. From a data mining perspective, planned work includes data repositories generated via experiments and computation, a library of AI tools within an integrated data platform. Another example of a Chinese effort, ALKEMIE,20 is an open-source computational platform that includes data generation via high-throughput calculations, data management, and data mining. From a data mining perspective, a range of ML tools are integrated with an application programming interface and a graphical user interface. Additional capabilities are available to build machine learning potentials for large-scale molecular dynamics simulations.

Central and South America: Computational Nanoscience

The committee interviewed Ignacio Garzon Sosa, who described the research activities in computational materials science in Mexico and Brazil. There are several active groups in both countries engaged in various aspects of materials modeling. As an example, the Computational Nanoscience Group at Universidad Nacional Autónoma de México focuses on atomic clusters and metallic nanoparticles, using such methods as global optimization and quantum-mechanical computations to investigate structural, dynamical, optical, and chemical properties. In Brazil, a network of groups in São Paulo, Campinas, São Carlos, Rio de Janeiro, and Belo Horizonte are active in materials simulation.

There appear to be no nation- or continent-wide programs similar to DMREF, and the projects are mostly university-based. Many of the groups are actively

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18 See Materials Genome Institute of Shanghai University, “About MGI,” https://en.mgi.shu.edu.cn/About_Us/About_MGI.htm, accessed October 17, 2022.

19 H.X. Wang and J. Xie, 2020, “Editorial for Special Issue on Materials Genome Engineering,” Engineering 6:585–586, https://doi.org/10.1016/j.eng.2020.05.007.

20 G. Wang, L. Peng, K. Li, et al., 2021, “ALKEMIE: An Intelligent Computational Platform for Accelerating Materials Discovery and Design,” Computational Materials Science 186:110064.

Suggested Citation:"5 Counterparts Around the World." National Academies of Sciences, Engineering, and Medicine. 2023. NSF Efforts to Achieve the Nation's Vision for the Materials Genome Initiative: Designing Materials to Revolutionize and Engineer Our Future (DMREF). Washington, DC: The National Academies Press. doi: 10.17226/26723.
×

seeking foreign collaborations. This would seem to offer opportunities in recruiting talented and motivated students and postdocs to the United States.

Other Initiatives in Asia-Pacific

Many universities and research establishments are active in computational materials science in Japan, South Korea, India, and the wider Asia-Pacific. One example is the Indo-Korea Science and Technology Center (IKST).21 Its objective is to enhance collaboration among Indian and Korean scientists active in cross-breeding computational materials science and ML. IKST runs a vigorous research program with applications in energy and functional and structural materials. In addition, there is an extensive software development effort in both materials-oriented codes, including visualization and post-processing, and ML and AI, including natural language processing. An effort is under way to create an auto-generated database of computational results and methods.

Collaborative Outcomes

In order to look at the collaborative efforts between DMREF PIs and international researchers, the committee considered the publication output related to those DMREF grants that were active or completed from the start of the program until 2021. In this case, the SCOPUS database was used, and the function “analyze search results” was applied to all of the grant numbers within the DMREF program. A list of the documents by country/region was generated, as seen in Table 5-1. The top three countries where co-publications have been generated are China, Germany, and the United Kingdom.

Examples from Table 5-1 that also appear on the DMREF website as research highlights include the United States–Japan collaboration22 that resulted in the article “SrNbO3 as a Transparent Conductor in the Visible and Ultraviolet Spectra,”23 which acknowledges Grant 1629477–DMREF: Collaborative Research: Materials Design of Correlated Metals as Novel Transparent Conductors. This paper reports on using theory-guided principles where a new composition of perovskite oxide was identified, which was experimentally confirmed to have metallic-like electrical

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21 The website for IKST is www.ikst.res.in, accessed October 2, 2022.

22 The research highlights from this collaboration are available at DMREF, “SrNbO3 as a Transparent Conductor in the Visible and UV,” https://dmref.org/research/428, accessed October 2, 2022.

23 Y. Park, J. Roth, D. Oka, et al., 2020, “SrNbO3 as a Transparent Conductor in the Visible and Ultraviolet Spectra,” Communications Physics 3:102, https://www.nature.com/articles/s42005-020-0372-9.

Suggested Citation:"5 Counterparts Around the World." National Academies of Sciences, Engineering, and Medicine. 2023. NSF Efforts to Achieve the Nation's Vision for the Materials Genome Initiative: Designing Materials to Revolutionize and Engineer Our Future (DMREF). Washington, DC: The National Academies Press. doi: 10.17226/26723.
×

TABLE 5-1 Documents by Country/Region That List a DMREF Grant Number in the SCOPUS Database

Country Sum
United States 2,422
China 304
Germany 119
United Kingdom 82
France 76
South Korea 68
Japan 66
Russian Federation 60
Spain 51
Canada 51
Italy 38
Belgium 36
Switzerland 29
Mexico 27
Poland 25
Netherlands 23
India 21
Singapore 20
Saudi Arabia 20
Australia 20

NOTE: Only countries with 20 or more publications have been included.

conductivity and excellent optical transparency in the visible spectrum and down to a wavelength of 260 nm (i.e., deep into the ultraviolet spectrum).

An example of a DMREF collaboration with a country not in Table 5-1 but highlighted on the DMREF website as research highlights is the paper “Plug-and-Play Optical Materials from Fluorescent Dyes and Macrocycles,”24 which was written as part of the effort to design the world’s brightest fluorescent materials.25

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24 C.R. Benson, L. Kacenauskaite, K.L. VanDenburgh, et al., 2020, “Plug-and-Play Optical Materials from Fluorescent Dyes and Macrocycles,” Chem 6(8):1978–1997, https://www.sciencedirect.com/science/article/pii/S2451929420303107.

25 The research highlights from this effort can be found at DMREF, “Designing the World’s Brightest Fluorescent Materials,” https://dmref.org/research/426, accessed October 2, 2022.

Suggested Citation:"5 Counterparts Around the World." National Academies of Sciences, Engineering, and Medicine. 2023. NSF Efforts to Achieve the Nation's Vision for the Materials Genome Initiative: Designing Materials to Revolutionize and Engineer Our Future (DMREF). Washington, DC: The National Academies Press. doi: 10.17226/26723.
×

The effort is a collaboration between U.S. DMREF researchers26 and scientists in Denmark. Typically, electronic coupling between white fluorescent dyes and the host application, like a light-emitting diode in the solid state, quenches their emission. As a solution to this long-standing problem, they identified small-molecule ionic isolation lattices, which perfectly transfer the optical properties of dyes to solids and are simple to make by mixing cationic dyes with anion-binding cyanostar macromolecules.

The list of publications in Table 5-1 shows that international collaborations have been fruitful and are ongoing between DMREF PIs and a number of countries. What is unclear is the level of coordination that takes place; it appears that most are connections between researchers who know each other, albeit across borders.

While this section focused on international efforts related to the MGI, and elsewhere in this report the committee discusses efforts related to the MGI at government research laboratories, it should be noted that some U.S. corporate research groups also have efforts in this area. Recently, such efforts have emerged in corporations such as Google, where the institutional focus is not on materials science in particular but rather on diverse applications of ML and other data science tools.27

The committee summarizes its discussion of international efforts aligned with the DMREF program with the following key finding. Additional findings and recommendations are in the “Opportunities for International Partnership” section in Chapter 6.

FINDING 5.1: The review of international efforts responding to the goals of the MGI includes many that support research similar to projects supported by DMREF, though their organization is generally quite different. The differences in organization seem to reflect differences in different countries’ systems for funding research, not judgments about the effectiveness of different funding modes.

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26 Information about this award can be found at NSF, 2020, “Award Abstract # 1533988 DMREF: Computer-Aided Design of Hierarchical Molecular Materials,” https://nsf.gov/awardsearch/showAward?AWD_ID=1533988&HistoricalAwards=false.

27 E.D. Chubok, 2022, “Materials Discovery Using Deep Learning and Differentiable Physics,” Presented at the 2022 MRS Spring Meeting, May 8–13, Honolulu, Hawaii.

Suggested Citation:"5 Counterparts Around the World." National Academies of Sciences, Engineering, and Medicine. 2023. NSF Efforts to Achieve the Nation's Vision for the Materials Genome Initiative: Designing Materials to Revolutionize and Engineer Our Future (DMREF). Washington, DC: The National Academies Press. doi: 10.17226/26723.
×
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Suggested Citation:"5 Counterparts Around the World." National Academies of Sciences, Engineering, and Medicine. 2023. NSF Efforts to Achieve the Nation's Vision for the Materials Genome Initiative: Designing Materials to Revolutionize and Engineer Our Future (DMREF). Washington, DC: The National Academies Press. doi: 10.17226/26723.
×
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Suggested Citation:"5 Counterparts Around the World." National Academies of Sciences, Engineering, and Medicine. 2023. NSF Efforts to Achieve the Nation's Vision for the Materials Genome Initiative: Designing Materials to Revolutionize and Engineer Our Future (DMREF). Washington, DC: The National Academies Press. doi: 10.17226/26723.
×
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Suggested Citation:"5 Counterparts Around the World." National Academies of Sciences, Engineering, and Medicine. 2023. NSF Efforts to Achieve the Nation's Vision for the Materials Genome Initiative: Designing Materials to Revolutionize and Engineer Our Future (DMREF). Washington, DC: The National Academies Press. doi: 10.17226/26723.
×
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Suggested Citation:"5 Counterparts Around the World." National Academies of Sciences, Engineering, and Medicine. 2023. NSF Efforts to Achieve the Nation's Vision for the Materials Genome Initiative: Designing Materials to Revolutionize and Engineer Our Future (DMREF). Washington, DC: The National Academies Press. doi: 10.17226/26723.
×
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Suggested Citation:"5 Counterparts Around the World." National Academies of Sciences, Engineering, and Medicine. 2023. NSF Efforts to Achieve the Nation's Vision for the Materials Genome Initiative: Designing Materials to Revolutionize and Engineer Our Future (DMREF). Washington, DC: The National Academies Press. doi: 10.17226/26723.
×
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Suggested Citation:"5 Counterparts Around the World." National Academies of Sciences, Engineering, and Medicine. 2023. NSF Efforts to Achieve the Nation's Vision for the Materials Genome Initiative: Designing Materials to Revolutionize and Engineer Our Future (DMREF). Washington, DC: The National Academies Press. doi: 10.17226/26723.
×
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Suggested Citation:"5 Counterparts Around the World." National Academies of Sciences, Engineering, and Medicine. 2023. NSF Efforts to Achieve the Nation's Vision for the Materials Genome Initiative: Designing Materials to Revolutionize and Engineer Our Future (DMREF). Washington, DC: The National Academies Press. doi: 10.17226/26723.
×
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Suggested Citation:"5 Counterparts Around the World." National Academies of Sciences, Engineering, and Medicine. 2023. NSF Efforts to Achieve the Nation's Vision for the Materials Genome Initiative: Designing Materials to Revolutionize and Engineer Our Future (DMREF). Washington, DC: The National Academies Press. doi: 10.17226/26723.
×
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Suggested Citation:"5 Counterparts Around the World." National Academies of Sciences, Engineering, and Medicine. 2023. NSF Efforts to Achieve the Nation's Vision for the Materials Genome Initiative: Designing Materials to Revolutionize and Engineer Our Future (DMREF). Washington, DC: The National Academies Press. doi: 10.17226/26723.
×
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Suggested Citation:"5 Counterparts Around the World." National Academies of Sciences, Engineering, and Medicine. 2023. NSF Efforts to Achieve the Nation's Vision for the Materials Genome Initiative: Designing Materials to Revolutionize and Engineer Our Future (DMREF). Washington, DC: The National Academies Press. doi: 10.17226/26723.
×
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Suggested Citation:"5 Counterparts Around the World." National Academies of Sciences, Engineering, and Medicine. 2023. NSF Efforts to Achieve the Nation's Vision for the Materials Genome Initiative: Designing Materials to Revolutionize and Engineer Our Future (DMREF). Washington, DC: The National Academies Press. doi: 10.17226/26723.
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NSF Efforts to Achieve the Nation's Vision for the Materials Genome Initiative: Designing Materials to Revolutionize and Engineer Our Future (DMREF) Get This Book
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 NSF Efforts to Achieve the Nation's Vision for the Materials Genome Initiative: Designing Materials to Revolutionize and Engineer Our Future (DMREF)
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The Materials Genome Initiative (MGI) was launched in 2011 by the White House Office of Science and Technology Policy to help accelerate the design, discovery, development and deployment of advanced materials and to reduce costs through the integration of advanced computation and data management with experimental synthesis and characterization. A broad range of federal agencies - including the National Science Foundation (NSF), the Department of Energy, and the Department of Defense - are part of the MGI effort and have invested more than $1 billion in resources and infrastructure accumulative since the start.

The efforts of NSF have been focused largely within the Designing Materials to Revolutionize and Engineer Our Future (DMREF) program, which supports the development of fundamental science, computational and experimental tools for generating and managing data, and workforce that enable industry and other government agencies to develop and deploy materials that meet societal needs and national priorities. At the request of NSF, this report evaluates the goals, progress, and scientific accomplishments of the DMREF program within the context of similar efforts both within the United States and abroad. The recommendations of this report will assist NSF as it continues to increase its engagement with industry and federal agencies to transition the results from fundamental science efforts to reach the MGI goal of deploying advanced materials at least twice as fast as possible today, at a fraction of the cost that meet national priorities.

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