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Suggested Citation:"6 Looking to the Future: Opportunities for DMREF." 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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6

Looking to the Future: Opportunities for DMREF

The launch of the Materials Genome Initiative (MGI) in 2011 was motivated by significant global advances in computational materials science, which were driven by the advent of cheaper and faster computing, the development of stable algorithms that enable automated computing, the development of the basic science needed to develop broadly applicable and relevant computational models, and the significant advances in data science techniques. Its vision was to develop a rapid feedback loop for materials design and discovery that leveraged advances in computational materials science and data science and materials informatics, and advances in experimental techniques.

Since 2011, very significant advances have been realized in computational materials science and data science and materials informatics, and the culture of materials discovery and development has changed, thanks in no small part to the research funded as part of the National Science Foundation’s (NSF’s) Designing Materials to Revolutionize and Engineer Our Future (DMREF) program. This progress has highlighted key needs and opened exciting new avenues of research in computational and experimental materials science and data science.

In this chapter, the committee presents a set of high-level, strategic recommendations that align DMREF to take full advantage of existing and future opportunities for accelerating the progression of materials research within DMREF’s core mission of fundamental science.

It is the committee’s hope that the recommendations in this report can guide the DMREF program from fundamental research all of the way toward achieving

Suggested Citation:"6 Looking to the Future: Opportunities for DMREF." 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 third objective mentioned in the new strategic plan1—accelerating the adoption of the Materials Innovation Infrastructure through national grand challenges—and ultimately to realizing a robust and secure future through the accelerated development and use of materials knowledge.

THE SCOPE AND CHARACTER OF DMREF

The first set of recommendations speaks to the effectiveness of DMREF in incorporating the full scope and breadth of materials research into its efforts; engaging with the greater scientific and engineering community; and responding to new opportunities in data-related sciences, including the application of artificial intelligence (AI).

DMREF highlights four goals:2

  1. “Leading a culture shift in materials science and engineering research to encourage and facilitate an integrated team approach;
  2. Integrating experimentation, computation, data-intensive/data-driven approaches, and theory, and equipping the materials science and engineering communities with advanced tools and techniques;
  3. Making digital data findable, accessible, interoperable, and reusable [FAIR], and useful to the community; and
  4. Creating a world-class materials science and engineering workforce that is trained for careers in academia or industry.”

Achieving these goals could involve some combination of the following:

  • “Strategies to advance materials design through testing methodology;
  • Theory, modeling, and simulation to predict behavior or assist in analysis of multidimensional input data; and
  • Validation through synthesis, growth, processing, characterization, and/or device demonstration.”3

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1 NSTC, 2021, Materials Genome Initiative Strategic Plan, A Report by the Subcommittee on the Materials Genome Initiative Committee on Technology, Washington, DC: Executive Office of the President, https://www.mgi.gov/sites/default/files/documents/MGI-2021-Strategic-Plan.pdf, p. 16.

2 NSF, 2021, “Designing Materials to Revolutionize and Engineer Our Future (DMREF),” Program Solicitation NSF 21-522, https://www.nsf.gov/pubs/2021/nsf21522/nsf21522.htm.

3 NSF, 2021.

Suggested Citation:"6 Looking to the Future: Opportunities for DMREF." 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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Computational Tools and Methods, Software, and Hardware Access

The success of the computational component of the MGI relies on the development of accurate methods, their validation against experimental data, and their dissemination through stable and publicly available codes, complemented by access to sufficient hardware resources. While first-principles density functional theory methods have been a disruptive force in the success of the MGI, leading to large-scale dissemination of computed data to the community through such tools as the Materials Project, advances in basic materials science and computational modeling of materials behavior at all scales continue to be needed to improve the accuracy of predictions and the breadth of their applicability (e.g., complex systems with disorder, quantum systems, highly correlated systems, and accurate prediction of optical, transport, and magnetic properties).

KEY FINDING 6.1: To have impact, advances in computational methods must be made available through codes that can be readily identified and adopted by researchers in the field.

KEY RECOMMENDATION 6.1: DMREF should continue to welcome projects that identify and fill gaps in computational approaches to achieve critically needed improvements in breadth, accuracy, and efficiency.

RECOMMENDATION 6.2: The Materials Genome Initiative and DMREF initiatives should continue to promote and accelerate a culture of reproducibility of computational procedures, shareable and reusable workflows, and interoperability among software tools.

FINDING 6.2: The research supported by DMREF is heavily reliant on cutting-edge, high-performance computing infrastructure. While the United States remains a leading player in high-performance computing, in the past two decades Asia and Europe closed the gap and consistently claim the top spots in the rankings of the world’s most powerful supercomputers. Access to appropriate high-performance computing resources for DMREF research is becoming increasingly challenging as the materials research community expands.

RECOMMENDATION 6.3: For the United States to maintain its competitiveness and leadership in materials research, NSF should continue to innovate and expand U.S. high-performance computing infrastructures, including those based on next-generation computing platforms and those designed for material simulations.

Suggested Citation:"6 Looking to the Future: Opportunities for DMREF." 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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Data Are Taking a More Central Role

The MGI Strategic Plan asks the federal agencies to foster the development of the main elements of the Materials Innovation Infrastructure. These elements include computational tools, experimental tools, integrated research platforms, and data infrastructure. The development of data-driven methods such as machine learning and AI approaches, and their direct integration with computational or experimental discovery platforms, creates an urgency for more centralized gathering of the data produced in the course of research. The development of data science methods creates a path to develop predictive algorithms for materials based solely on data, but this will require that data are collected, embedded with their metadata, and made available for dissemination. As discussed in Chapters 3 and 4, that also includes negative data. It needs to be recognized that data, as insights, methods, materials, and processes, are a valuable part of research output. Development of the Materials Innovation Infrastructure, particularly the data infrastructure, requires coordinated effort across federal agencies, as will be discussed further below. At the level of the DMREF program, the need is to find ways to enable and incentivize researchers to handle their data in this context. NSF Data Management Plans have been a useful vehicle to make researchers aware of the need to preserve data. There are models of other agencies, such as the National Institutes of Health (NIH), that should be considered. MGI programs, such as DMREF, have explored, with mixed success, approaches to incentivize the evolution of a Materials Innovation Infrastructure, including facilities, repositories, and standards. For example, DMREF requires a Data Management Plan, which is evaluated as part of the selection criteria. This encourages the exploration of diverse ideas; however, the success of these approaches is not assessed or reported. In contrast, NIH’s Data Management and Sharing policy,4 which takes effect in 2023, not only emphasizes the importance of good data management practices but also establishes the expectation for maximizing the appropriate sharing of scientific data generated from NIH-funded or NIH-conducted research, with justified limitations or exceptions. This is generating demand in the community for innovative solutions that establish value and reward the curation and use of this growing source of scientific data.

Materials data are a valuable resource, and their long-term maintenance, accessibility, and curation should be secured without putting unreasonable burden on the individual projects and researchers. At present, the data are distributed at a number of servers and repositories. A central platform and standardized tools and formats facilitated by DMREF could offer a sustainable solution for materials data.

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4 NSF, 2020, “Final NIH Policy for Data Management and Sharing,” Notice Number NOT-OD-21-013, https://grants.nih.gov/grants/guide/notice-files/NOT-OD-21-013.html.

Suggested Citation:"6 Looking to the Future: Opportunities for DMREF." 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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FINDING 6.3: A focused effort to create a complete resource for experimental and computational data would be of great value to the materials community.

KEY FINDING 6.4: Data (including negative results) should be considered research output on the same footing as physical insights, methods, materials, and processes.

KEY RECOMMENDATION 6.4: NSF and DMREF should take a leadership role to support the development of a national plan for a platform that creates interoperable systems that allow for comprehensive collection, dissemination, and use of computational and experimental data. Such an effort will also contribute to the global effort toward efficient and effective curation and maintenance of materials science data.

While this complete resource is being built, it would be exceedingly helpful if a catalog was constructed on the DMREF website that provides web links to all of the disparate databases and includes descriptions of the database contents.

RECOMMENDATION 6.5: The DMREF website should provide web links to all of the disparate databases where DMREF principal investigators store data and include descriptions of the database content.

Integration Between Computation and Experimentation: Engaging All Disciplines

DMREF has been remarkably successful in bringing different approaches for materials research together. The emphasis on DMREF projects that include close experimental-theoretical integration and engage disciplines such as computer science and mathematics has been extremely valuable in changing the culture of materials research to promote MGI goals. The committee believes that DMREF is uniquely situated to promote the integration of theory, modeling, experimentation, data science, robotics, and other novel directions that may arise in materials research to advance the goals of the MGI.

DMREF’s success in promoting this integration has been in large part through a practice of supporting teams that include all of these elements—computation, experimentation, and disciplines beyond core materials science and physics, especially data science. This should continue to be the rule, although it should be recognized that different projects may emphasize different aspects of integration to different degrees and that this may evolve as the program moves forward into the future.

Suggested Citation:"6 Looking to the Future: Opportunities for DMREF." 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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KEY FINDING 6.5: DMREF is uniquely situated to promote the integration of theory, modeling, experimentation, data science, robotics, and other novel directions that may arise in materials research.

KEY RECOMMENDATION 6.6: DMREF should continue working toward the goal of integration of theory, modeling, experimentation, and related fields by funding integrated teams and by identifying and encouraging the development of innovative approaches that address the bottlenecks to successful integration.

Experimental Research in DMREF

Experimental synthesis/processing and property measurement typically happen at a much longer time scale than that at which computational predictions can be made. In many projects, this sets the time scale in materials discovery. More broadly, this has resulted in a scarcity of experimental data needed to verify and optimize computational predictions. For example, many predicted materials entered in widely used databases, such as the Materials Project, AFLOW, and Open Quantum Materials Database, have not been verified to exist experimentally. In addition, the volume of data required for machine learning is very large so that data science approaches can be applied mainly to computed data or data extracted from literature through natural language processing methods. Furthermore, computational materials science, data science, and materials informatics typically predict a “window of materials space” where excellent or optimal functional properties could be obtained and are often not as well suited for detailed optimization of a material, which requires a fine-grained exploration of composition and processing space. Advances in robotics and AI may enable a much faster way to obtain experimental data, thereby further reducing the time for materials optimization consistent with the MGI goals. In order for the goals of the MGI-DMREF initiative to be fully realized, advanced tools using rapid and automated synthesis of advanced complex materials coupled with high-throughput characterization techniques are needed, as is collaboration with the private sector. This does not preclude any opportunities in integrating scalable synthesis and manufacturing methods to validate earlier in the materials design processes, so as not to enter any “wrong” tracks.

KEY FINDING 6.6: Advances in robotics and AI may enable a much faster way to obtain experimental data, thereby further reducing the time for materials optimization consistent with the MGI and DMREF goals.

KEY RECOMMENDATION 6.7: DMREF should enhance material discovery by revolutionizing experimental approaches to efficiently explore synthesis

Suggested Citation:"6 Looking to the Future: Opportunities for DMREF." 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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and processing parameter space through automated and autonomous processes that integrate synthesis, processing, characterization, analysis, and simulation.

Experimental materials science has some unique data challenges associated with its highly specialized characterization instrumentation, including electron microscopes; x-ray synchrotrons; spectroscopy instruments; atomic-scale, real-space probes; and a large variety of other imaging and sensor modalities. Synchrotron beamlines are a unique opportunity for international collaboration since they are distributed globally, and researchers often acquire beamline time at multiple facilities in multiple countries. Collectively, these instrumentation platforms can generate many parallel two-, three-, and four-dimensional terabyte-scale data streams in different data formats and with different distortions and noise associated with the disparate classes of detectors. Managing the sheer volume of data constrains the important effort that should be devoted to curation, deep analysis, and scientific discovery from these large data sets, resulting in relatively low impact compared to the effort of generating the data. There are no standardized tools for merging disparate chemical, crystallographic, and structural materials data. Yet, many of the problems facing the materials community are rooted in the challenge of finding natural structure in enormous volumes of hierarchical, multimodal data that contain complex and stochastic interactions. With regard to synchrotron data, tools to plan optimum data collection strategies, particularly with future generations of detectors, and to process data on the fly and reduce raw data volumes remain to be developed. Also missing are cloud-based infrastructures for storage, annotation, and sharing of archival multimodal data sets, which are needed for modeling and application of AI/machine learning approaches at the data location that do not require moving the large volumes of data. These detector, data, and archiving challenges are ideally suited for international collaboration.

Much of the experimental data in materials synthesis and characterization cannot be usefully combined into a single database since publications do not always report on all important experimental variables. Thus, in many instances, the experimental data cannot be reproduced in another experiment, and these instances are typically attributed to system-dependent factors. For the MGI-DMREF program to be truly successful, a conspicuous emphasis is required in DMREF projects to identify and report on any and all experimental factors, even if many of these factors are not variables for that particular work or publication. This will eventually allow meaningful assimilation of experimental data into larger databases that will be of use for theory, simulations, and materials informatics studies. To empower DMREF researchers and the broader materials science community to adapt the best practice, it is critical to lower the barrier in data capture and curation.

Suggested Citation:"6 Looking to the Future: Opportunities for DMREF." 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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FINDING 6.7: The volume of data from some materials experiments constrains the important effort that should be devoted to curation, deep analysis, and scientific discovery from these large data sets.

RECOMMENDATION 6.8: DMREF should incentivize the deposition and curation of experimental data on synthesis, processing, and characterization of materials, and consider addressing scientific issues limiting the integration of heterogeneous data from diverse experimental and modeling sources, including uncertainty quantification, error propagation, verification and validation, and methods to create trust in the data set for subsequent engineering decisions.

ACCESSING RESOURCES IN RELEVANT PARTS OF NSF AND COORDINATING WITH OTHER FEDERAL AGENCIES THAT PARTICIPATE IN THE MGI

The DMREF program is part of the much larger MGI. As such, the coordination and sharing of resources with other components of the MGI is essential for DMREF to maximize its impact on the larger MGI effort. At a smaller scale, the individual DMREF teams can benefit from coordination and sharing with each other. In this section, the committee discusses opportunities for coordination and interaction at three levels: within DMREF, within NSF, and with other federal agencies participating in the MGI.

Leveraging Opportunities Within DMREF

Materials research is multidisciplinary and multiscale, and a single team cannot fully address the complexity of material discovery and design. In the full set of DMREF projects, there are many interfaces and overlaps in the techniques being developed and used and the materials being studied. The DMREF program could thus benefit from synergies and collaborations among the grantees.

The DMREF program has implemented several events and opportunities to bring together DMREF principal investigators (PIs) as well as those from other NSF programs and other agencies. However, the main event, namely the MGI PI meeting, occurs infrequently (every 2 years), and the broadness of participation may make it difficult for PIs to discover synergies among the attendants. While the poster sessions are grouped by topical areas, development of collaborative relationships may require more opportunity for interactions, which could be provided by adding smaller meetings focused on specific areas. The new DMREF website5

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5 The website for DMREF is dmref.org, accessed March 7, 2022.

Suggested Citation:"6 Looking to the Future: Opportunities for DMREF." 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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provides another means for DMREF teams to learn about other DMREF research and identify opportunities for collaboration.

The committee notes that it is unclear in the current DMREF solicitation (NSF 21-522) that collaborations among DMREF recipients are encouraged. It states, “DMREF projects may benefit from collaboration with MGI-related efforts sponsored by NSF, including the Materials Innovation Platforms, and federal MGI partners,” which does not mention other DMREF programs.

FINDING 6.8: It is unclear whether collaborations among DMREF recipients are encouraged.

RECOMMENDATION 6.9: The DMREF program should more actively encourage inter-team collaboration among the DMREF grantees; this should be communicated more clearly to the grantees and proposers, including by continuing to develop, disseminate, and promote information, resources, and connectivities via dmref.org and other online team management tools.

Leveraging Opportunities Within NSF

While the DMREF program has provided a compelling focus for materials design and discovery in NSF, there are other programs within NSF that support materials research and the disciplines that engage with DMREF. There are thus opportunities both for program managers and for DMREF grantees to leverage information and resources.

The DMREF program has been effective in getting participation from the full range of relevant divisions and programs across NSF. The main opportunities lie in connecting DMREF teams to relevant research, facilities, and tools in other NSF programs, especially the Materials Innovation Platforms, with their emphasis on materials user facilities; the Materials Research Science and Engineering Centers; and Cyberinfrastructure for Sustained Scientific Innovation. However, the committee found that individual teams are not generally aware of this research and these resources. In preparation for future solicitations, it would be useful if NSF expanded the newly created DMREF website to include information (preferably a searchable database), or links to such information, that highlights available software, websites, data, repositories, and experimental facilities that DMREF encourages proposers and grant recipients to use and/or collaborate with. A list with a short description along with a weblink to further information would help future and current DMREF researchers to identify opportunities to exploit available resources. As an example, the National Institute of Standards and Technology (NIST) hosts a site that curates “a diverse collection of scripting notebooks (Jupyter, Matlab LiveScripts, etc.) for

Suggested Citation:"6 Looking to the Future: Opportunities for DMREF." 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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collecting, pre-processing, analyzing, and visualizing materials data”;6 this could be one of the links included on the DMREF website, which could also serve as a platform for disseminating DMREF products.

FINDING 6.9: Individual recipients of DMREF grants are not generally aware enough of the resources available to them within NSF.

RECOMMENDATION 6.10: The DMREF program should do more to help DMREF grantees find resources available through other NSF programs. Improvements to the DMREF website could be a mechanism toward achieving this goal.

Interagency Partnership: Complementing DMREF’s Core Mission

Many other federal agencies participate in the MGI. In the report, the committee has discussed some of the efforts for interaction and cooperation, which can be divided into four spheres:

  1. Coordinating with the fundamental science efforts in other agencies,
  2. Developing and using large-scale user facilities,
  3. Building a national software and data infrastructure, and
  4. Interfacing with the higher technology readiness level (TRL) activities in federal agencies to connect DMREF research with development and deployment work farther down the pipeline.

Expanding cooperative activities—such as jointly funded programs; partnerships between grantees and federal scientists and engineers; sharing of investment information and program findings; and coordination of agency-specific investments to ensure complementarity among NSF, DMREF, and fundamental science programs in other agencies—will be crucial to achieving the goals of MGI and addressing its future national grand challenges, because the scientific community and resources required to solve the foundational issues limiting the invention of pervasive theory, tools, FAIR data sets, and methods are beyond the scope of any single agency program.

Since multiple federal agencies are supporting fundamental science efforts in the service of the MGI, opportunities exist at several levels, from collaboration among individual researchers to partnership in joint programs. NSF has numerous partnerships based on joint funding with government-run fundamental science programs in other agencies (e.g., ODISSEI, 2-DARE, ACQUIRE, C3SoRo, and

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6 See General Services Administration, 2022, “REMI: Resource for Materials Informatics,” https://catalog.data.gov/dataset/remi-resource-for-materials-informatics-0d912.

Suggested Citation:"6 Looking to the Future: Opportunities for DMREF." 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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NewLAW between NSF’s Emerging Frontiers in Research and Innovation and the Air Force Research Laboratory [AFRL]/Air Force Office of Scientific Research). The committee encourages NSF to continue to grow such jointly funded partnerships for DMREF and other NSF programs supporting the MGI, as well as to explore additional partnerships based on the value to grantees of leveraging the facilities and competencies of other federal agencies engaged in the MGI.

Many of these past activities have been successful owing to relationships between program officers in the different agencies. It is crucial to continue to encourage the development of these relationships, for example by extending invitations to NSF ideation workshops and DMREF program meetings, encouraging program officer rotations and exchanges, and developing information repositories that enable program officers to understand investments and findings from each other’s programs. Challenges arise, however, from differences in agency planning, resourcing, information sharing, execution policies, and practices. The program officers require support to accelerate the development of agency-level agreements that address these challenges, by clarifying expectations and establishing a common understanding of joint planning, resourcing, information sharing, policies, and practices. It could be beneficial to conduct a formal assessment of factors that impede joint-agency program calls, joint program investment, the ability to quantify the impact and value of non-funding commitments from other agencies (e.g., facilities, data access, and personnel), and the transition of grantee findings. Based on this assessment, NSF and DMREF should initiate discussions among agencies with fundamental science programs supporting the MGI to explore and document flexibilities that would increase the impact of such joint activities to each agency’s mission in support of the MGI.

KEY FINDING 6.10: Scientists at government laboratories typically have a perspective on the MGI that reflects their agencies’ mission; therefore, academic/laboratory partnerships can help academic researchers gain fresh perspective on the fundamental scientific challenges most relevant to the MGI. A recent DMREF program announcement (NSF 21-522) encouraged investigators to partner with groups at AFRL, and this led to a significant number of new scientific partnerships. The panel has a favorable view of such activity, and statistics on how these partnerships meet the goals will be interesting to see in the future. However, NSF should not give the impression that such partnerships are required for participation in DMREF, since this could narrow participation to a relatively small subset of the scientific community.

KEY RECOMMENDATION 6.11: DMREF should continue to encourage partnership and collaboration between grantees and researchers in government laboratories to provide diverse perspectives on the fundamental scientific challenges most relevant to the Materials Genome Initiative.

Suggested Citation:"6 Looking to the Future: Opportunities for DMREF." 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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FINDING 6.11: At present, not all university or academic researchers are aware that they can access these advanced capabilities and furthermore at essentially no cost. NSF should encourage all DMREF projects to explore the tools and capabilities at these national user facilities and include plans for potential use of these facilities.

RECOMMENDATION 6.12: NSF should encourage all DMREF projects to explore the tools and capabilities at national user facilities and include plans for potential use of these facilities.

The MGI Strategic Plan asks the federal agencies to foster the development of the main elements of the Materials Innovation Infrastructure. These elements include computational tools, experimental tools, integrated research platforms, and data infrastructure. To accelerate the establishment of a FAIR-based data infrastructure, the community needs to establish and sustain data repositories, as well as facilitate the integration of distributed tools and platforms that generate data into a federated system. A critical role of the federal agencies is developing incentives to accelerate adoption of, and value creation from, this data infrastructure. Examples of such activities are fostering communities to establish standards and intellectual property protections for integrating public and private data repositories, piloting efforts to establish open architectures for automated data workflows and ingestion of data into repositories, and motivating the use of a robust materials data infrastructure by users across the development continuum to address societal challenges. To build community, agencies should foster learning from prior successful grand challenges in other fields, such as the Human Genome Project, and develop opportunities for sustained convergence among industry, academia, and government.

Underlying these incentives is the need for the community to create methods, procedures, and a culture that values the curation of data that are interoperable and reusable, and formally acknowledges and rewards the generators of data. The policies implemented by the federal agencies through their investments are the catalysts to the community to cost-effectively implement FAIR data practices, adopt community-developed metadata standards, and establish a means to assess data quality.

There could be opportunities to integrate numerous federal economic incentives, such as the Small Business Innovation Research and Small Business Technology Transfer programs, to stimulate new business development in support of MGI techniques, tools, software, and data use.

FINDING 6.12: There is a need in the materials community to establish and sustain data repositories, as well as facilitate the integration of distributed tools and platforms that generate data in federated systems.

Suggested Citation:"6 Looking to the Future: Opportunities for DMREF." 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.
×

FINDING 6.13: There is a need for the materials community to create methods, procedures, and a culture that values the curation of data that are interoperable and reusable, and formally acknowledges and rewards the generators of data.

RECOMMENDATION 6.13: DMREF should coordinate with other NSF programs and U.S. funding agencies to develop a long-term plan for software infrastructure for materials simulations that will underpin the next generation of DMREF research.

RECOMMENDATION 6.14: DMREF should coordinate with other NSF programs and U.S. funding agencies to develop policies for handling data and a long-term plan for materials data infrastructure that will underpin the next generation of DMREF research.

The fundamental science research supported by DMREF needs to be connected to advanced materials development and deployment work including the future MGI national grand challenges being done in other parts of the MGI. This topic will be discussed more fully in the next section, but here the committee notes the opportunity to improve this connection by interactions with other federal agencies. Specifically, NSF could engage with the more mission-oriented agencies, such as the Department of Energy (DOE), NIST, the Department of Defense (DoD), and NIH, which conduct deep dives and detailed workshops to identify scientific and technical gaps for various functional areas and also develop roadmaps for each of these areas to establish what areas of research have the most pressing fundamental needs for development of new materials as well as which fundamental tools and techniques need to be developed. The collaboration between AFRL and DMREF is seen as a positive development in this regard (see vignette in Box 2-1).

In the framework presented above, there will be certain high-priority areas for different federal agencies to (1) spur collaborations at low TRLs between their researchers and with NSF researchers; and (2) spur collaborations with NSF researchers at low TRLs and their researchers at higher TRLs, such as by extending the AFRL-DMREF example to other federal laboratories.

KEY FINDING 6.14: Many mission-oriented agencies conduct deep dives and detailed workshops to identify scientific and technical gaps for various functional areas and also develop roadmaps for these areas, which are valuable for guiding effort in fundamental research.

KEY RECOMMENDATION 6.15: DMREF should engage with mission-oriented agencies to obtain input on identified fundamental science gaps that most critically need to be closed to address the nation’s needs as demonstrated in the Materials Genome Initiative’s national grand challenges.

Suggested Citation:"6 Looking to the Future: Opportunities for DMREF." 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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Accelerating the Progression of Fundamental Materials Research Toward Eventual Deployment and Manufacturing

The ultimate goal of the MGI is to “develop, manufacture, and deploy advanced materials at least two times faster than is possible today, at a fraction of the cost.”7 As the primary NSF program dedicated to fostering the goals of the MGI, DMREF is leading a culture shift in materials research that emphasizes the integration of experimentation, theory, computation, and data, as well as workforce development. These efforts supported by DMREF primarily focus on basic science and naturally find their place at the lowest TRL—that is, in (1) discovery of new materials for various functional applications; and (2) development of new tools, techniques, and methodologies related to theory, simulations, and data science as well as experimental tools that allow for high-throughput synthesis and high-throughput characterization of various functional properties.

While recognizing the primary role of basic science in the DMREF program, this committee suggests that NSF could amplify the impacts of the DMREF program by easing the transition of successful basic science research to higher TRLs in several ways. As discussed above, NSF could engage with the more mission-oriented agencies, such as DOE, NIST, DoD, and NIH. Transitional grants should be introduced and synergies found with programs like the Innovation Corps program and the new Directorate for Technology, Innovation and Partnerships. As will be discussed at greater length in the next section, a culture shift should continue to be fostered, specifically by training students to understand the workings and needs of industry.

The transition to higher TRLs could also be facilitated by making dedicated resources available to DMREF teams whose research outcomes have the greatest potential for technological translation. In one hypothetical scenario, a DMREF team whose research could lead to intellectual property claims or commercial spinoffs would be able to compete for translational funding through a fast-tracked selection process reserved for DMREF awardees.

A funding scheme that captures research and development at higher TRLs in the United States consists of the DOE Small Business Innovation Research and Small Business Technology Transfer programs.8 These awards allow small businesses to engage in federally funded research programs for developing products with significant commercialization potential. While being of significant national

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7 See NSTC, 2011, “Materials Genome Initiative for Global Competitiveness,” White paper by the ad-hoc interagency Group on Advanced Materials, https://www.mgi.gov/sites/default/files/documents/materials_genome_initiative-final.pdf, p. 16.

8 The website for the Small Business Innovation Research and Small Business Technology Transfer programs is https://science.osti.gov/sbir, accessed September 25, 2022.

Suggested Citation:"6 Looking to the Future: Opportunities for DMREF." 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.
×

interest, these awards are restricted to participants from pre-existing companies; therefore, they are not immediately available to DMREF awardees for translational research unless the academic researcher already owns a commercial business.

A more relevant funding instrument that supports translational research at the end of successful low-TRL research programs can be found in the European Union with the European Research Council Proof of Concept grants.9 This funding is available to research teams who have been awarded a European Research Council grant, with the aim of achieving a proof-of-concept demonstration of new technology based on the scientific knowledge generated during the project. This instrument facilitates the transition from ground-breaking research to commercial innovation and maximizes the societal impact of basic science research. These awards are typically used to carry out feasibility studies, to explore knowledge transfer opportunities, to establish partnerships with industry, and to support intellectual property filings.

A new funding instrument along these lines could amplify the impacts of the DMREF program and the MGI and serve as a bridge between basic materials research and its technological applications.

KEY FINDING 6.15: NSF could amplify the impacts of the DMREF program by easing the transition of successful basic science research to higher technology readiness levels.

KEY RECOMMENDATION 6.16: NSF should create new opportunities for translational funding, potentially through a supplemental mechanism, to provide timely support during DMREF projects that are at the cusp of deployment, with the potential for generating intellectual property or commercial spinoffs. Synergies should be sought, in particular, with the new Directorate for Technology, Innovation and Partnerships and others such as the Grant Opportunities for Academic Liaison with Industry program, the Innovation Corps program, and the Partnerships for Innovation program.

Some findings and recommendations regarding increased engagement with industry in DMREF programs were presented above in the “From Research to Product” section of Chapter 3. Here, the committee presents two additional recommendations.

___________________

9 The website for the European Research Council Proof of Concept grants is https://erc.europa.eu/funding/proof-concept, accessed September 25, 2022.

Suggested Citation:"6 Looking to the Future: Opportunities for DMREF." 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.
×

RECOMMENDATION 6.17: The DMREF program should collaborate with industry-oriented programs (e.g., the Small Business Innovation Research and Small Business Technology Transfer programs) to develop calls that specifically address needs of the DMREF community and may be addressed by industry.

RECOMMENDATION 6.18: The DMREF program should encourage DMREF principal investigators to take advantage of supplementary funding (e.g., through programs such as INTERN) to enable students to conduct internships at relevant industrial or government laboratories as a formal part of the training program.

Attracting and Developing an Innovative and Diverse Talent Pool

Training the future workforce is one of the long-term impacts of government-sponsored research by which U.S. competitiveness is established. As discussed in Chapters 1 and 4, this committee supports DMREF’s important role in providing opportunities for scientists to be trained at the intersection of theory, simulation, experimentation, and data science, and encourages DMREF to further strengthen its effort in this area. This training is key in producing a 21st-century workforce and in fostering the culture change that is the hallmark of the MGI in general and DMREF in particular. Here, the committee builds on findings and recommendations already presented in Chapter 4.

However, the committee, through meetings with current and past trainees of DMREF, found that there is a range to which the trainees are exposed to integration of these disciplines and the concepts of the MGI (see Chapter 4). For example, one of the panel participants was not aware what the MGI stood for or referred to, while another participant had developed a deep understanding of the concepts through assisting the PIs during the preparation of a renewal proposal. Furthermore, there appeared to be a spread in the frequency and means of communication among the DMREF teams.

FINDING 6.16: There are large variations in how much the participating students know about the DMREF program.

FINDING 6.17: The DMREF program provides excellent opportunities for budding scientists to be trained at the intersection of theory, simulation, experimentation, and data science. However, there is a range to which the trainees are exposed to integration of these disciplines and the concepts of the MGI.

Suggested Citation:"6 Looking to the Future: Opportunities for DMREF." 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.
×

RECOMMENDATION 6.19: To increase the depth to which researchers are trained in all aspects of the Materials Genome Initiative, the DMREF program could provide guidance about how junior scientists can be given cross-disciplinary experiences.

RECOMMENDATION 6.20: In order to help principal investigators provide students and postdoctoral researchers with a background on best practices in Materials Genome Initiative research, the DMREF program could consider facilitating the creation of a webinar series, a workshop, or training material targeted at this group.

FINDING 6.18: DMREF has fully or partially funded more than 250 research programs across the United States to date, which provide valuable insights into how an interdisciplinary team works effectively or ineffectively. This provides an opportunity for NSF to examine what makes a midscale scientific research team successful; one such study has already been performed.

RECOMMENDATION 6.21: NSF should consider supporting the development of infrastructure for effective collaboration (e.g., an electronic laboratory notebook platform that also serves as a collaboration platform, as well as data sharing), if a lack of infrastructure is identified. Such technology should not only enable effective communication between team members but also reduce the barrier in practicing the FAIR (findable, accessible, interoperable, and reusable) principles in data curation to optimize the output of collaborative science.

There is still a gap in integrating the different groups collaborating on DMREF projects (e.g., a lack of co-advising across disciplines, sharing spaces and resources, co-authoring articles, and co-organizing workshops). While students and postdocs are getting good exposure to other disciplines and different viewpoints, there is more that can be done to ensure that they absorb the skills from another discipline.

To address these gaps, DMREF solicitations could have a specific required “enabling convergence in research, education, and outreach” subsection where proposers must detail shared resources across disciplines, plans for co-advising or co-mentoring, and cross-disciplinary opportunities for broader impact such as workshops. To ensure cross-disciplinary training, such a subsection could also encourage co-design of integrated courses and curriculums, and joint degrees between disciplines (which may be more feasible in the form of master’s degrees that connect materials with computational and/or data science).

FINDING 6.19: The DMREF effort would benefit from further training of future computational materials scientists and engineers as interdisciplinary researchers.

Suggested Citation:"6 Looking to the Future: Opportunities for DMREF." 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.
×

RECOMMENDATION 6.22: The DMREF effort should also include the training of future computational materials scientists and engineers as interdisciplinary researchers possessing both domain knowledge and familiarity with modern high-performance computing and computer science techniques.

OPPORTUNITIES FOR INTERNATIONAL PARTNERSHIP

The committee turns now to the question as to how DMREF can take advantage of the broad array of international MGI-related activities that have emerged in the past decade. Based on its findings, the committee offers the following recommendations:

FINDING 6.20: There are a number of initiatives across the world. It is important to coordinate among various initiatives to align on best practices/approaches and learnings and to collaborate for data infrastructure, data/metadata standards, formats, and ontologies. Otherwise, there is a risk of reinvention of the wheel and having a patchwork of inconsistent approaches that hinder effective interfacing between the diversity of archives and tools.

RECOMMENDATION 6.23: This field is ripe for the emergence of an “International Materials Genome Initiative (MGI) Summit” to be held every few years, where researchers from all countries and diverse types of organizations can share their coordination efforts on the goals of the MGI and their visions concerning roadblocks and opportunities. NSF is encouraged to cooperate with other U.S. agencies to help create such a forum.

Based on the intersecting goals across the initiatives both in the United States and abroad, there are opportunities for collaboration and coordination with global partners—for example, regarding data standardization and verification, management and access tools, and general software development.

FINDING 6.21: There may be opportunities to share learnings, capabilities, and training via international initiatives. It may also be possible to discover new connections and synergies with a broader ecosystem of industrial partners, start-ups, and incubators within the global network to find pathways for progressing fundamental materials research toward deployment and manufacturing.

RECOMMENDATION 6.24: The DMREF program and the principal investigators should increase collaborations with global partners.

RECOMMENDATION 6.25: The DMREF leadership should explore opportunities for targeted funding schemes to enable collaboration and coordination efforts between DMREF and global initiatives.

Suggested Citation:"6 Looking to the Future: Opportunities for DMREF." 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:"6 Looking to the Future: Opportunities for DMREF." 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:"6 Looking to the Future: Opportunities for DMREF." 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:"6 Looking to the Future: Opportunities for DMREF." 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:"6 Looking to the Future: Opportunities for DMREF." 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:"6 Looking to the Future: Opportunities for DMREF." 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:"6 Looking to the Future: Opportunities for DMREF." 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:"6 Looking to the Future: Opportunities for DMREF." 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:"6 Looking to the Future: Opportunities for DMREF." 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:"6 Looking to the Future: Opportunities for DMREF." 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:"6 Looking to the Future: Opportunities for DMREF." 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:"6 Looking to the Future: Opportunities for DMREF." 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:"6 Looking to the Future: Opportunities for DMREF." 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:"6 Looking to the Future: Opportunities for DMREF." 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:"6 Looking to the Future: Opportunities for DMREF." 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:"6 Looking to the Future: Opportunities for DMREF." 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:"6 Looking to the Future: Opportunities for DMREF." 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:"6 Looking to the Future: Opportunities for DMREF." 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 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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