The previous chapters have explored a multitude of ongoing and future research directions at the intersection of QIS and chemistry that hold the potential to benefit and advance each respective field. As the convergence of QIS and chemistry advances, the potential impact of innovation will not be limited to academia and government-funded research. New discoveries and novel applications hold additional promise for transformational changes in science and technology in the private sector. As these industries grow and the application space of QIS and chemistry–related research expands, a diverse, quantum-capable workforce could support them. In this chapter, the committee provides commentary on the potential transformational impacts that research in QIS and chemistry could have in science and technology through the lens of education and workforce development. During its investigation, the committee received expert information from professionals in scientific policy, economic development, small business creation, and diversity and inclusion (see agenda from Information-Gathering Meeting 3, Appendix B). The committee provides its assessment of the needs and challenges related to a diverse, quantum-capable workforce that would support this industry, including the barriers to entry that limit the size and breadth of the chemistry research community working in QIS.
5.1 GETTING THE SCIENCE RIGHT FOR QIS AND CHEMISTRY STUDENTS
As highlighted at the beginning of this report, the United States has made significant progress in developing a few key quantum technologies, such as atomic clocks, electric field sensors, and superconducting qubits. This acceleration can be attributed to the support of the National Quantum Initiative Act (NQIA) and the National Defense Authorization Act for Fiscal Year 2020. The ultimate vision of the NQIA is to have the United States lead the world in delivering novel quantum technologies to the commercial market, with an innovation pipeline bolstered by a quantum-capable workforce. In a public presentation given to the committee, Dr. Charles Tahan, Assistant Director at the Office of Science and Technology Policy, reviewed the National Quantum Initiative (NQI) Plan, which outlines the actions to be taken for the United States to achieve this vision. At the top of the list shown in Figure 5-1, the United States should prioritize taking a “science-first approach.”
SOURCE: Tahan 2022.
The interpretation of the first step of the National Strategic Overview for Quantum Information Science is both mixed and urgent for the chemistry community. Educators may interpret “getting the science right” as developing curricula or pedagogies to teach important QIS concepts to undergraduate and graduate chemistry students. Another perspective is to expose students to science, technology, engineering, and mathematics (STEM)–related experiences broadly, and they may eventually apply this knowledge to QIS research and technology. However, this approach could limit students’ opportunities to experience QIS earlier in their education and career, thus decreasing the chances for those students to enter the QIS workforce later. In sum, while scientists agree that conducting laboratory research in QIS is an important activity that advances the field, opinions differ on how and to what extent these research findings should be taught in the classroom or even presented to a broader audience. Unifying these different interpretations is the belief that clear scientific explanations of QIS phenomena to chemists through education are critical for facilitating the innovation of new quantum applications.
The postsecondary university curriculum for QIS-related concepts has been taught primarily in the departments of physics or engineering at most academic institutions. Some universities are offering minors and certificate programs specifically for QIS; however, for most of these initiatives, chemistry has been excluded from the course descriptions or prerequisites. There could be a great benefit if the research activities supported by the NQI involved more undergraduate chemistry students as well as students outside the normal pathway of physics and engineering. This topic will be elaborated further in Section 5.2, with explanations detailing how chemistry education could include more QIS concepts and vice versa.
Although six separate points are made in the national strategy, they are all deeply connected and tied to the intent of creating a quantum innovation ecosystem supported by a sustainable, capable, and diverse workforce (Raymer and Monroe 2019). Therefore, a natural question to be addressed is the following: what barriers to entry, if any, are impeding the growth of this emerging workforce? Furthermore, what opportunities are offered to students of different educational and socioeconomic backgrounds to experience hands-on QIS laboratory demonstrations or research? How are students with chemistry backgrounds exposed to QIS? As detailed in Section 5.3, the answers to these questions are diverse, and the proposed mechanisms for lowering these barriers to entry are also wide-ranging. Overall, providing valuable research experience as well as enhancing QIS education are two key actions of “getting the science right” for chemists as we move toward a future composed of chemically related applications in QIS. Finally, Section 5.4 expands on ways to build an inclusive and diverse quantum-capable workforce from the various sectors in chemistry and QIS. Section 5.5 examines the economic development challenges and opportunities of translating both basic and mature research into applications and the commercial space.
Undoubtedly, multiple aspects of NQI are related to research, education, and commercialization. The initiative emphasizes opportunities for enhanced activity and federal support in research to accelerate the transition to commercialization. One avenue that has been well executed is the creation of multidisciplinary centers that enable new QIS discoveries to occur in collaborative environments. This initiative focuses on getting the science correct, putting the science to use in applications, and translating the science to industry. While “science first” may seem obvious at first glance, the details for its implementation and its impact downstream on innovation are less obvious, especially for the chemistry community. The following sections attempt to address a few of the challenges and opportunities related to barriers to entry, chemical and QIS education development, and workforce and economic development. The following recommendation discusses the specific actors and activities needed at a broad level to strengthen the chemistry–QIS workforce.
5.2 QIS AND CHEMISTRY EDUCATION DEVELOPMENT
Ensuring a continued knowledge and expertise base that is familiar with QIS requires preparing students and workers at various educational and skill set levels. Education development at the intersection of QIS and chemistry involves a multidisciplinary approach underpinned by key STEM subjects and concepts: physics, chemistry, computer science, and mathematics. This section provides a key recommendation for improving education development for QIS and chemistry at different levels and expanding education outreach to the workforce. Previous consensus study reports by the National Academies of Sciences, Engineering, and Medicine have addressed science and engineering education in the United States. Some of these reports have addressed the lack of diversity, equity,
SOURCE: Hernandez 2023.
and inclusion in academic research. For example, one of the previous reports regarding graduate STEM education recommended that faculty and administrators involved in graduate education should develop, adopt, and regularly evaluate a suite of strategies to accelerate increasing diversity and improving equity and inclusion. The report urged further that comprehensive recruitment, holistic review in admissions, and interventions to prevent attrition in the late stages of progress toward a degree should be carried out at universities (NASEM 2018). Another report by the National Academies regarding minority institution involvement in scientific research suggested that due to the large institutional resources required to compete for large grants and contracts, public and private funding agencies should reconsider the practicality of current competitive funding models for underresourced minority-serving institutions (NASEM 2019). Many of the previous reports were consistent with their message; however, they were not specific to chemistry or chemistry in QIS. Furthermore, an analysis of discipline-specific research that was published recently shows the state and projection of the gender and racial diversity in chemistry (Figure 5-2), and offers ways to measure and increase faculty diversity (Hernandez 2023). This chapter focuses on the educational and economic aspects, as well as barriers to entry for chemists attempting to enter the field of QIS.
5.2.1 Preparing Curricular Resources Related to Chemistry Concepts Guided by QIS Principles for K–12 and Undergraduate Educators
K–12 educators have many responsibilities, from academic instruction, to oversight, to fostering student social development and interaction. And to task them with the additional expectation to create specialized curricula and concepts (e.g., quantum chemistry, quantum mechanics, quantum algorithms) is a tall order. In some cases, just having the right materials to teach particular concepts can be a barrier. For example, a previous National Academies report devoted to elementary education suggested that state and district leaders should ensure that every school has the curriculum materials and instructional resources (as they become available) needed for engaging in science and engineering teaching that works toward equity and justice (NASEM 2022). Initiatives around the United States are creating resources for education, which will alleviate this extra burden. For example, Quantum Logical Electrons & Nuclei has examples of Python code that can be used to visually and programmatically teach QIS fundamentals without a large emphasis on theory. At the same time, these efforts will help sustain workforce development for emerging fields such as QIS. To address this challenge, the National Science Foundation (NSF) funded a program (Quantum for All) to introduce QIS to high school physics teachers, led by the University of Texas at Arlington (Quantum for All n.d.). This program hosts workshops to help train teachers on how to teach QIS in their classrooms. Although Quantum for All focuses on the physics curriculum, it could serve as a model to help train high school chemistry educators to teach aspects of QIS applied to chemistry. Furthermore, in 2020, NSF hosted a virtual workshop, Key Concepts for Future QIS Learners, and invited physics and computer science researchers and educators to come together to define a core set of key concepts for future QIS learners. The goal for
these concepts is to serve as a starting point for further curricular and educator development activities (Center for Integrated Quantum Materials n.d.). Expanding on this effort, NSF funded the National Q–12 Education Partnership, which established a QIS K–12 Key Concepts Chemistry Focus Group. This initiative created a framework outlining expectations, learning goals, and crosscutting themes that could be used by curriculum developers and teachers seeking to develop chemistry lessons and activities for teaching QIS K–12 key concepts (National Q–12 Education Partnership n.d.). Additionally, the framework attempts to connect current Next Generation Science Standards to the proposed QIS concepts (Next Generation Science Standards n.d.). Showing these connections increases the likelihood that state education systems will formally adopt these concepts into classrooms throughout the United States (National Science Board 2018). Seventy percent of all American students have taken general chemistry in high school, making it the second most attended class in the country following biology. Therefore, introducing QIS in high school chemistry classes will reach the second largest group of science students across all education levels.
QuSTEAM (Quantum Science, Technology, Engineering, Arts and Mathematics), a nonprofit organization supported by the NSF Convergence Accelerator, is (as of 2022) providing education opportunities for two- and four-year undergraduate institutions by supplying instructors with customizable curriculum modules (QuSTEAM n.d.). Each module incorporates components necessary to receive a minor in quantum information science and engineering (QISE). Four different courses are offered as curricula samples to the organization’s members: (1) Introduction to Quantum Information Science, (2) Classical and Quantum Logic, (3) Mathematical Methods for QISE, and (4) Quantum vs. Classical Lab. The European Union has a similar organization, known as Quantum Technology Education (QTEdu). QTEdu (n.d.) is funded by the European Union’s Horizon 2020, and the goal of this initiative is to prepare the European Union’s quantum workforce through comparable mechanisms as QuSTEAM. In both organizations, QuSTEAM and QTEdu, the courses and curricula largely focus on quantum computers, quantum algorithms and coding, and mathematics. In other words, the emphasis of these topics is on physics and computer science and engineering. This preference can also be observed in the organizations’ committee structure, for which much of the team is from either a physics or engineering department. In “Building a Quantum Engineering Undergraduate Program,” Asfaw and colleagues (2022) outline a detailed roadmap curated for engineering departments to develop QISE multidisciplinary programs. Appendix D lists several programs throughout the United States that offer a minor degree, master’s degree, or certificate in QISE; a more updated map showing international master’s degree programs in quantum technologies can also be found on the QURECA (Quantum Resources & Careers) website (QURECA n.d.).
Although chemistry is often associated as a subject deeply integrated into the multidisciplinary area of QISE, it is again absent from either the course descriptions or prerequisite lists of the QISE programs. Students in general chemistry courses are often introduced to quantum mechanics concepts (e.g., electronic structures, wave-particle duality, and electromagnetic radiation) early in the curriculum. Therefore, these chemistry courses are a natural place to introduce and elaborate on QIS concepts at the undergraduate level. Rather than creating a separate QIS elective, QIS could be integrated into the existing chemistry curriculum through small modifications, which ensures exposure to a broader demographic (e.g., premedical students, prepharmacy students, engineering majors, biology majors, and others) (NCSES 2023).
5.2.2 Engaging in Outreach Activities to Increase Exposure to QIS Chemical Technical Concepts at Varying Levels of Education
Building a workforce to engage actively in QIS and chemistry research and innovation will require the field to attract a broad labor force—in particular, students at varying levels of education. The Quantum Information Science and Technology Workforce Development National Strategic Plan (see Raymer and Monroe 2019; Subcommittee on Quantum Information Science of the National Science and Technology Council 2022) outlined four key strategies to advance the quantum information science and technology (QIST) workforce:
- Develop and maintain an understanding of workforce needs in the QIST ecosystem, with both short-term and long-term perspectives;
- Introduce broader audiences to QIST through public outreach and educational materials;
- Address QIST-specific gaps in professional education and training opportunities; and
- Make careers in QIST and related fields more accessible and equitable.
As highlighted earlier, most traditional chemistry education paths have limited exposure to QIS. And in circumstances where QIS programs are available, they are usually placed under the auspices of other departments (e.g., physics, computer science, electrical engineering). In addition, while efforts at K–12 levels also exist, these activities are focused at the high school level and skewed toward physics and computer science education. This lack of QIS introduction to chemistry students presents an opportunity to increase outreach activities, which aligns with the points made in the QIST Workforce Development National Strategic Plan. Deploying impactful campaigns requires an understanding of where and how to reach students; an efficient option may be to promote and highlight the importance of chemistry within the departments that already cover QIS topics.
The National Quantum Information Science Research Centers have made inroads in reaching talent at the undergraduate, graduate, and postdoctoral levels, and beyond, by hosting workshops and by offering internships, apprenticeships, fellowships, postdoctoral positions, and visiting-faculty appointments. However, the opportunities for developing the skills needed to pursue careers in QIS are largely concentrated at the graduate level, where the percentage of people from historically marginalized communities is low. In order to train a developing workforce in QIS, a multidisciplinary approach is needed in which engineers, physicists, chemists, and biologists cooperate to define the critical concepts and challenges within each of the disciplines and, more importantly, across disciplines. For example, training grants for the development of educational approaches to QIS that function across colleges within institutions (e.g., a college of science and a college of engineering) could lead toward the development of an effective pedagogy for teaching students, postdocs, and researchers. These courses could be introduced as early as the first or second year, similar to when engineering and physics fields introduce electromagnetics and semiconductor fundamental courses. QIS theory, equation derivation, modeling/simulation, quantum mechanics, and manipulation of quantum properties are appropriate topics that could be introduced and studied at this level. In sum, early introduction to the fundamentals of QIS would lead to deeper understanding in upper-level courses, increase interest and improve recruitment, and spur innovation.
To address this issue, the Department of Energy (DOE) offers Community College Internships (CCIs) (U.S. Department of Energy Office of Science n.d.) to encourage those students to enter technical careers related to the agency’s mission space. CCIs offer mentorship and guidance at one of the 16 national laboratories which some include QIS research. However, a similar trend to that of the curriculum developments is observed here. According to the laboratory placement roster, the majority of internships offered in the past year (Fall 2022 and Summer 2022) were awarded to students with a major in computer science or engineering. Fewer than five percent of the awardees majored in chemistry. This observation reiterates the theme that chemistry at various education levels appears to be largely left out of the QIS research and workforce development enterprise.
Another avenue for reaching a diverse base of students is through lectures or a demonstration series to introduce QIS and chemistry. The topics could focus on technical concepts and ideas, a new consortium, an experiment, or activities at various QIS institutes. For example, these events could include monthly lectures focused on QIS and chemistry topics and accompanied by supplemental readings. Then, a comprehensive guide could be supplied to each student to explain the process of applying for internships (e.g., how to find opportunities, how to approach a principal investigator) and to give an overview of opportunities available to them both locally and nationally. Box 5-1 includes best practices that should be adopted to increase outreach efforts.
Remote learning is also a popular strategy for outreach. Computational chemistry allows traditionally underrepresented groups to build careers in the sciences through this path. The degree of theory and computational development in the QIS field enables an opportunity to remove or decrease the geographic restrictions of working and living near national laboratories and large research universities. The possibility of remote work extends the benefits that new technology affords the greater community by allowing the workforce to remain in their communities. Not only will this impact the demographics of the new workforce, but the option of working remotely will also extend the reach and influence of the programs supported by the government and academia by allowing people to work from the communities in which they are embedded.
5.3 BARRIERS TO ENTRY INTO QIS AND CHEMISTRY
Workforce demands for QIS in chemistry are rapidly expanding. At the same time, industrial corporations recognize that the field lacks diversity, both in the current workforce and in new entrants. Thus, a unique opportunity exists in this emerging field to create a more diverse, equitable, and inclusive workforce. As illustrated in Section 5.1, another recruitment obstacle facing the QIS workforce is the lack of exposure chemists have to QIS activities, like learning about QIS concepts through multidisciplinary approaches, grant opportunities, mentorship, and even job and internship postings. Understanding the motivation behind “why” an individual would want to join the field will further the industry’s understanding of how to reach a broader base. Examples of such motivations include salary, career track, company brand, and work culture. This limitation makes it difficult for the chemist to consider working in QIS as a viable career option.
5.3.1 Fostering Cross-Disciplinary and Cross-Sector Collaborations Using Projects Related to the Intersection of Chemistry and QIS
QIS is a highly interdisciplinary subject that integrates chemistry, physics, mathematics, and computer science. Because QIS consists of wide-ranging subjects, it presents a challenge for students to feel they have mastered a topic or are truly proficient in that area, making it difficult for them to “fit in” within the academic ecosystem. In an information-gathering meeting, Dr. Keeper Sharkey, founder and chief executive officer of a low-profit limited liability company (L3C) called ODE, shared her personal experience with this type of barrier to the committee. Sharkey (2022) pointed out that the interests that led her to a career in QIS did not fit into a traditional major or even into a single department. She indicated that she felt isolated as a woman entering the field and recognized the need for educational materials at the grade school and early college levels as well as the graduate levels. Motivated by her own experience, Sharkey established and leveraged the framework of an L3C to advance educational goals at the intersection of QIS and chemistry.
For example, theory and computation, which are often part of the physical chemistry discipline, are invaluable for providing models and predictions to understand experimental observables like chemical processes and properties. Computational tools such as interpreted and compiled programming languages (e.g., Unix environments) and high-performance computing technology are used to develop these theories and models. Being able to master these skills also requires, at a minimum, a basic understanding of computer science. Thus, one of ODE’s goals
is to create the space and opportunity for students to learn about the quantum nature of electrons and atoms in molecules using computational tools and mathematics.
An institute that combines actual research with broad outreach is one way of engaging students at the graduate and postdoctoral levels with multidisciplinary approaches. The Molecular Sciences Software Institute (MolSSI n.d.) has created a network of computational groups and software developers as well as a fellowship program that has connected several academic research institutions with industry and national laboratories. For students and companies, networking with a highly recognized institution can be an invaluable resource for connecting employers with the technically skilled employees needed for their field. A similar institute or close collaboration across academia, government, and industry could be the missing link between students and entities needing the specialized skills required to advance the QIS field. Although its sole focus is quantum computers, Quantum Futures (based in the United Kingdom) is another organization that adopts different techniques to acquire and connect talent to their optimal nodes inside the ecosystem (Quantum Futures n.d.). This program introduces university students and postdocs to available opportunities in the quantum computing industry.
5.3.2 Creating Internal Programmatic Strategies to Remove Implicit and Unconscious Bias During Review Processes
Implicit or unconscious bias can be defined as attitudes, stereotypes, and other hidden biases that influence perception, judgment, and action. Project Implicit, a nonprofit organization led by researchers studying cognition bias, educates the public about the effects of these types of bias on different demographics (e.g., race, ethnicity, religion, gender, career, and skin tone; see Project Implicit n.d.). Starting in 1998, this organization has collected data across surveys and consolidated its research findings into a database of associations about race, gender, and sexual orientation. Empirical evidence reveals that diversity—heterogeneity in race, ethnicity, cultural background, gender, sexual orientation, and other attributes—has material benefits for organizations, communities, and nations. However, because diversity can also incite detrimental forms of conflict and resentment, its benefits are not always realized, and it may impede further developments in emerging fields like QIS and chemistry.
However, if biases are not accounted for the organization or group may experience adverse effects. For example, the minimization of diverse backgrounds and insufficient mentoring can lead to underperformance by underrepresented groups. For example, Rodolfo Denton at Open Chemistry Collaborative in Diversity Equity (OXIDE) outlined areas where women were “under-encouraged” to publish in the field (Cimpian and Leslie 2015). Bias against diverse backgrounds and thoughts is not unique to QIS for chemistry. Other inequities in the recruitment process such as differentiated performance based on stereotype threats or inequitable access to the “hidden rules” for expectations of successful applicants also exist. These inequities can enter the climate and support structure once researchers enter the system. A recent study by the National Academies highlights these inequities in depth, as well as their impacts in the fields of science, technology, mathematics, and medicine (NASEM 2023).
Furthermore, these barriers are more pervasive in a nascent technology, such as quantum applications, with limited participants. This limits the pool of available applicants willing to pursue the field.
The committee also heard from Rigoberto Hernandez, who is a professor at Johns Hopkins University and the director of OXIDE, in an information-gathering meeting (see Appendix B). He discussed with the committee that middle managers in academia could be held more accountable because much of the culture of thought and diversity of teams is shaped at this organizational level. Hernandez called for an intentional plan and policy to foster the diversification of applicants and promotion through the ranks.
Another perspective related to these discussions was that studies have shown that it is a risky proposition for a candidate to enter the QIS field as a faculty member. For example, the National Diversity Equity Workshops in Chemical Sciences highlight the following barriers among many: implicit or unconscious bias, lack of universal design, stereotype threat, minimization of diverse backgrounds/color blindness, and insufficient mentoring or solo status (Stallings, Iyer, and Hernandez 2018). Intentional efforts to diversify the QIS workforce should not only lower the barriers to entry and success but also lower the risk for members of underrepresented groups to join the efforts. These efforts could include loan forgiveness programs (which would otherwise have kept low-income
students from pursuing degrees beyond the bachelor’s), postdoctoral pathway programs similar to the National Institutes of Health Pathway to Independence Award (National Institutes of Health n.d.), and mechanisms to soften the blow of possible tenure denials in tenure-stream pathways.
Similarly, a lack of universal design describes the absence of a process or practice to make environments welcoming, accessible, and usable by everyone. The Center for Universal Design at North Carolina State University (NCHPAD n.d.) is championing the need to design products and environments to be usable by all people, to the greatest extent possible, without the need for adaptation or specialized design. Stereotype threats describe performance and innovation risks in specific fields like QIS that come from the activation and confirmation of specific negative stereotypes. Continued and future research and development (R&D) at the intersection of QIS and chemistry, especially that supported by Small Business Innovation Research (SBIR) or Small Business Technology Transfer (STTR) programs, holds strong potential to transform science and technology in the private sector and foster economic development.
Moving beyond the academic workforce, research and innovation also play a critical role in driving progress at the intersection of QIS and chemistry. The early stages of R&D in QIS are ripe for innovation but will need more diversity. Many of these developments are currently supported by SBIR or STTR programs. The applications for SBIR and STTR undergo a peer-review process, which is one of the gateways for introducing a more diverse class of entrepreneurs. Box 5-2 elaborates further on key obstacles faced in QIS R&D that are slowing technological growth.
5.3.3 Providing Support for Incubator Space Dedicated to Those Pursuing QIS and Chemistry Innovation R&D
Some industry practitioners are finding the direct implementation and commercialization of QIS-informed chemistry approaches to be challenging. A significant factor for this challenge is the current lack of proven market potential for products and tools that arise from QIS-informed chemistry R&D, especially physical technologies (i.e., those that are not software or computational services). Few, if any, successful products of this type from this field have resulted in significant returns on investment. As such, comparatively fewer investments have been made toward the development and commercialization of products in the QIS–chemistry space than in other fields.
Owing to the nascent market for QIS–chemistry products, some researchers and inventors in initial phases of development and commercialization have limited access to capabilities, tools, and resources necessary for creating
products, including access to a physical space or location (including inside and outside of an academic institution) devoted to entrepreneurial work. Unlike university laboratories where academic research can be conducted on site in a straightforward process, setting up commercialization spaces that also require laboratory setup is complicated by a different set of governance arrangements. For example, setting up a separate space may include complex licensing agreements involving both the university and startups, as well as outside entities including scientists and engineers with a broad scope of skills, and negotiation of rental space. Many universities do not offer incubation spaces for researchers in this field; thus, a space for “tough tech” (e.g., for R&D where there is no clear market) is limited or missing.
A molecular foundry and processing center could serve as an alternative, but as mentioned above, this would require novel governance arrangements. Several factors should be considered in commercializing technologies from the intersection of QIS and chemistry, including the need for an appropriate innovation ecosystem that includes a physical innovation space and talent.
5.4 DEVELOPMENT OF A DIVERSE, QUANTUM-CAPABLE WORKFORCE
Up to this point, many of the discussions have centered on including more chemistry content into QIS curricula and activities and supporting diversity in a nascent field. Here, the committee provides a recommendation aimed at increasing the talent in the existing QIS and chemistry workforce by recruiting nontraditional students, retraining the existing workforce, and appealing to talent from adjacent fields.
5.4.1 Recruitment Opportunities
The extensive network of two-year degree-granting institutions makes higher education opportunities accessible to nontraditional students, people from historically excluded demographics, and low-income families. According to the National Center for Education Statistics, as of January 2021, there were 1,587 public and 2,344 private degree-granting institutions in the United States. More than 50 percent of the public and about 20 percent of the private institutions were two-year degree-granting institutions (National Center for Education Statistics 2021). In 2020, the percentage of non-white students at two-year degree-granting institutions was greater than that of non-white students at four-year degree-granting institutions (National Center for Education Statistics 2022). The cultural diversity in the workforce could thus be increased by reaching out to and helping students transfer successfully from two-year programs to four-year programs, or by recruiting graduates of two-year institutions directly to industry. Public–private partnerships could then train graduates directly for the jobs made available through the development of QIS.
Furthermore, access to, and participation with, advanced STEM materials is often not available to these various populations, particularly those in underserved communities. As reported by Jones (2018), “Almost one in five African American high-school students attends a school that does not offer any advanced placement courses. But even in schools that do, under-represented students are more likely to be placed on courses that are less academically demanding than are white, middle-class children.”
One way to facilitate the transition from other STEM disciplines into chemistry–QIS is to adopt a model of transparent pathways for obtaining research experiences (e.g., guides to explain how to apply to internships, descriptions of local and national opportunities to do research, and details about mentorship programs). Jensen and colleagues (2021) showed in their results from surveying representatives across different demographics that pay is the dominant factor affecting or limiting the respondents’ willingness to participate in internships within their fields (Figure 5-3). Since equitable pay is a major hurdle for reaching different demographics, including two-year college students, paid internships would be a key consideration when planning to reach out to these populations. In addition, while internships offer a fully immersive research experience, often the relationship between interns and groups/mentors naturally dwindles following the internship program. Historically, many students who have been exposed to research wish to continue their work during their subsequent academic terms. Therefore, building in optional follow-on funding for interns to remain as part-time researchers for an extended time period may increase the likelihood that students will remain in the QIS field. This strategy will also help
SOURCE: Jensen et al. 2021.
remove the income inequality barrier associated with these longer-term research opportunities (e.g., enough time to produce publishable results) while helping the interns to build a network and develop relationships in the research community.
In sum, as economic activity at the intersection of QIS and the chemical sciences expands, demand for a quantum-capable chemical sciences workforce will increase. Efforts could be made to ensure that the fields of QIS and chemistry are accessible to people from diverse backgrounds, which would help to ensure that the future workforce is diverse and inclusive. These needs underscore the importance of placing more emphasis on reaching out to nontraditional QIS and chemistry students, particularly from two-year colleges.
5.4.2 Retraining the Current QIS and Chemistry Workforce
In cutting-edge research fields such as QIS, where few education paths (e.g., QIS minors, majors, or certificate programs) are available, greater opportunities may exist for on-the-job training for the potential employee.
Instead of requiring a four-year degree, the employment prerequisite can focus more on the applicant’s skill set. Another strategy to increase talent in this space is to retrain the existing workforce to be more versed in QIS and chemistry’s technical concepts and trade. The third tactic is to recruit talent from adjacent STEM fields, such as the semiconductor, pharmaceutical, and other industries. These approaches allow employers to recruit and train diverse quantum scientists, engineers, and technicians to support QIS in chemistry.
A report on the skills necessary to work in the QIS industry produced an analysis that surveyed QIS companies and their perspective employees (Hughes et al. 2022). While jobs such as error-correction scientist, experimental physicist, theoretical physicist, and computational chemist have a real need for detailed quantum technical expertise and experience, many of the other QIS-related jobs do not necessarily require quantum skills. Here, “quantum skill” is defined as one that is specific to the quantum industry and includes quantum knowledge. Hughes and colleagues (2022) concluded that quantum skills tend to cluster by type and into specific job roles, as illustrated in Figure 5-4. In general, the more specific the job title, the more specific the quantum skill required for the position will be.
Students in non-quantum, STEM-related undergraduate programs possess the skill sets needed for the career paths that do not require in-depth quantum knowledge, such as maintenance technician. Next Generation Quantum Science and Engineering (Q-NEXT), a multidisciplinary research center supported by DOE, is working with this demographic and training the next quantum workforce through several different pathways. Q-NEXT’s program consists of retraining certificate programs to build foundational skills for quantum careers, innovative cooperative training programs with industry, and quantum-focused institutional degree programs with the center’s university partners (Q-NEXT n.d.). Similarly, the Quantum Systems Accelerator offers new education and workforce development programs to provide immediate retraining and to feed the pipeline (Quantum Systems Accelerator n.d.). It is important that young chemists advance their STEM skills in general in order to be competitive for opportunities in QIS. Excellence in their own areas of study and research may pave a path for future inclusion in QIS even without a great deal of quantum knowledge initially.
SOURCE: Hughes et al. 2022.
SOURCE: Hughes et al. 2022.
5.4.3 Examining Job Requirements Beyond Doctoral Prerequisites
Career opportunities in QIS require a range of skills, most of which may not be related specifically to quantum chemistry. Effective communication between students who are potential applicants and those with available openings to address industry needs is paramount to support the education and training of a new workforce. Students need to know how to tailor their education, skill development, and choice of mentors to career opportunities in the QIS field. Likewise, corporations, academic institutions, national laboratories, and government agencies must create job descriptions or labor categories that align with the skills needed for a nascent field. The Quantum Economic Development Consortium (QED-C) was established by the National Institute of Standards and Technology in 2018 as part of the NQIA (QED-C n.d.a). An early product of the QED-C was a published paper titled “Assessing the Needs of the Quantum Industry” (Hughes et al. 2022).
Hughes and colleagues (2022) include survey results from top companies in the field, which indicate the need for positions to fill vacancies that require a variety of degree levels. Degree levels can range from technician/certificate level to four-year degrees and postgraduate degrees. As shown in Figure 5-5, computational chemists are sought as potential hires in the next two years by several companies. Furthermore, the QED-C maintains a near real-time job board from member companies, academic organizations, and national laboratories to address their needs as the field grows (QED-C). Finally, new curricula and internships are needed to foster workforce development and align with potential career tracts. For example, Indian River State College (IRSC) received NSF funding to develop curricula and certificate programs to foster diversity and development of technicians as well as high-end QIS practitioners (Seldes 2021). IRSC is working with the QED-C as well as other two-year degree-granting institutions to build the relevant curriculum. Also, internships are an important bridge between academia and industry for undergraduates and recent graduates to develop skills and acquire mentors. The Chicago Quantum Exchange partners with companies, national laboratories, and others to provide opportunities for its students and trainees, including internships and collaborative research opportunities, that expose them to a broad array of experiences in industrial, academic, and government facilities (Chicago Quantum Exchange n.d.).
The quantum industry can also recruit personnel from the current non-quantum workforce, thereby opening an avenue for chemists to provide new ideas and approaches to this industry. Box 5-3 highlights how the semiconductor industry has a strong overlap with the quantum space in terms of skill sets required of the workforce and is thus a potential area from which to recruit QIS and chemistry candidates.
Figures 5-4 and 5-5 show that the quantum and non-quantum skills needed by industry are outpacing available applications. Hence, the potential to overhire in QIS is minimal at present. Two references can be reviewed to get a snapshot on the actual number of workers needed for the QIS industry. Quantum Futures (n.d.) produces a quarterly industry guide, which includes a survey of QIS-related companies and their needs for the future. The QED-C job board posts job vacancies and descriptions for current needs from member corporations, academic institutions, national laboratories, and government agencies (QED-C n.d.b).
5.4.4 Increasing the Number of Permanent Positions for Those with Varying Education and Experience Levels
Academic institutions are less amenable to hiring a greater number of scientific staff due to their educational missions. However, it may be possible to expand an institution’s research and teaching capabilities if more permanent staff aided in maintaining the continuity of the personnel and supporting the education and training of budding scientists. Within chemistry alone, the traditional sub-disciplines are organic, inorganic, analytical, physical, and biological chemistry. Being proficient in these sub-disciplines can prepare students for careers in QIS. For example, many analytical techniques, such as electron paramagnetic resonance and nuclear magnetic resonance, are becoming used routinely to characterize and evaluate materials with quantum properties (see Chapter 3 for an in-depth discussion). Understanding the theory of such methods fits within the traditional physical chemistry major and can prepare students to further develop, combine, or improve analytical instruments. The dearth of specialized equipment and expert users greatly limits the opportunity for new students to become proficient users.
Another barrier to hiring scientists into long-term positions is the dearth of guaranteed continuous funding opportunities. The soft-money nature of most programs is a disincentive and makes hiring long-term staff nearly impossible. Postdocs, with their transitory nature, are well served through the current funding mechanisms, but the timeline from high school to postdoctoral scholar is poorly suited for a quickly developing field.
To normalize and bring equality to the salaries of scientists at various levels of seniority, human resource departments are attempting to standardize the positions and pay bands for people with the same title regardless of demographic information. This also allows the institution to monitor the demographics of employees with various titles. In academia, the typical researchers are graduate and undergraduate students and postdoctoral scholars. Staff scientists are uncommon, except for some specialized positions such as instrument facility management. In government laboratories, the typical researchers are staff scientists at senior and assistant levels. Generally, senior staff scientists can serve as principal investigators, and assistant staff scientists are more specialized doctoral-level researchers. Postdoctoral scholar positions are also available at government laboratories, and as in academia, they are temporary positions. The positions at government laboratories are almost exclusively doctoral-level positions. More bachelor’s and master’s level positions would benefit and help improve diversity among the laboratories. Box 5-4 shows best practices that could be adopted to increasing the talent pool.
5.5 IMPACTS OF QIS AND CHEMISTRY ON ECONOMIC DEVELOPMENT
Chemistry-based approaches in QIS and the application of QIS technologies in traditional chemistry industries hold strong potential to transform areas of science and technology, and by extension might have significant impacts on the domestic and global economies. While quantum chemistry historically has been limited to the confines of academia and government-funded national laboratories, a sufficient body of evidence now exists to show that R&D at the intersection of QIS and chemistry is gaining traction in emerging and traditional industries.
5.5.1 Development of New Chemical Systems with QIS Methods Including the Potential for Lowering the Cost of Business
The development of new molecular architectures could have a significant economic impact beyond the current QIS investments. This includes the use of molecules as optical elements in quantum communication networks, such as repeaters, transducers, memory elements, and so forth. However, the development of QIS in chemistry also can produce new technologies not feasible within the existing QIS fields.
For example, molecules that interact strongly with entangled light would allow for the simplification of various nonlinear microscopies that are pervasive in bioimaging, such as two-photon fluorescence and stimulated Raman scattering. These classical light form techniques are already moving from the laboratory to specialized hospital clinics, and they seem to be on track to move eventually to the doctor’s office (just as fluorescence microscopy did). Nonlinear microscopies are also branching beyond medicine into semiconductor and photonic device analysis, where the same three-dimensional imaging capabilities allow for quick analysis of architectures and more subtle features like electric fields not detectable with linear optical or X-ray techniques. Entangled photon sources can improve these technologies and their distribution, by removing the ultrafast laser system and replacing it with a continuous wave laser. This not only decreases the cost of the microscopes from more than $100,000 to less than $10,000 (at the laboratory scale, without large manufacturing added in) but also enables a portable and even photonic on-chip architecture to allow access to more sensing environments. Such sources could remove technical hurdles like alignment and stability, and could fit in mobile devices with the use of small packaging through modern photonics. However, despite this potential, the ideal molecular tags to make entangled nonlinear imaging competitive with classical techniques have yet to be fully discovered, and this is a task for which quantum-based computing will come into play.
Similarly, as outlined in this report, entanglement is theorized to play a role in controlling reactions, spin states, and other chemical properties (beyond optical). If entanglement is present in fundamental Hamiltonians (a task ideally suited to be solved using quantum computing), then it can be utilized for a new control of chemical products and reaction chains. How or if entanglement can influence the molecular processes important to the industry, or create new ones, is a task for which QIS methods will play a domineering role.
5.5.2 Collaborations between Quantum Sectors and the Chemical Industry
The committee found that many current collaborations between industry and academia (national laboratories) are still in their initial stages of discovery and are searching for particular areas of interest that would be of great benefit to both the industrial and university partners. Many of these companies, including Google, Microsoft, Amazon, and IBM, for example, are quite interested in quantum computing for chemistry and openly publish papers on the topic as well as open-source packages devoted to advancing the field of quantum computing for chemistry (see “OpenFermion” [Google Quantum AI n.d.] and “Open Source Quantum Development” [Qiskit n.d.]). This work is usually conducted in collaboration with quantum computing startups that focus on applications and algorithms including QC Ware (n.d.), Cambridge Quantum Computing (Quantinuum n.d.), Zapata Computing (n.d.), Q-CTRL (n.d.), 1Qbit (n.d.), Rigetti Computing (n.d.), PsiQuantum (n.d.), HQS Quantum Simulations (n.d.), Riverlane (n.d.), and others.
Below, the committee surveyed a few different examples of large companies that work in the traditional chemistry domain and collaborate with quantum computing companies on research. The committee describes the research problems addressed by these collaborations to demonstrate what type of research is being conducted in such partnerships.
Boehringer Ingelheim (BI) is a pharmaceutical company that has done work in quantum computing. A paper by Malone and colleagues (2022) represents a collaboration between BI and quantum computing software/services startup QC Ware. Here, they focus on methods of development of problem decomposition techniques that allow one potentially to “fit” larger quantum chemistry problems into the constraints of smaller quantum computers. BI has also had several publications with Google. For example, a paper by O’Brien and colleagues (2022) focuses on developing quantum algorithms for computing molecular forces more efficiently. This is valuable for BI because it potentially would enable using quantum computers to design better force fields in order to improve molecular dynamics simulations, which are an important component of modeling for drug discovery. Finally, in another paper with Google, BI conducts a study of the resources that would be required to simulate the drug anti-target cytochrome P450 using a fault-tolerant quantum computer (Goings et al. 2022). Goings and colleagues (2022) conclude that with the error rates targeted by groups such as Google, several million physical qubits would be required to surpass the state of the art for modeling P450.
Covestro is a materials science company (formerly the materials science arm of Bayer) based in Germany. It has worked with two smaller companies (QC Ware and Qu & Co) in the quantum computing space. Their collaboration seeks to improve algorithms for using near-term quantum computers within the framework of variational quantum eigensolver (VQE) algorithms. In particular, Covestro developed a way of parameterizing quantum circuits for VQE
that exploits symmetries (e.g., particle number is a good quantum number) known to exist in chemical systems. This potentially reduces circuit depth and improves prospects for error mitigation since one can detect errors by noticing if, for example, the system leaves the correct particle-number manifold. Elfving and colleagues (2021) focus on simulating quantum chemistry on quantum computers in a seniority-zero subspace, which is a subspace of the complete active space where all configurations involve paired electrons. This is advantageous for quantum computing because the pairs of electrons can be treated bosonically, thus alleviating the requirement that fermionic antisymmetry is imposed (reducing circuit size) while halving the number of qubits. The downside of this approach is that the seniority-zero subspace is not a sufficient representation for many strongly correlated chemical systems. Finally, Parrish, Anselmetti, and Gogolin (2021) developed ways of computing gradients of parameterized quantum circuits. In the context of VQE, this allows one to train the parameterized circuits more efficiently, thus alleviating the classical cost of these quantum–classical algorithms (and potentially requiring fewer queries to the quantum computer).
Daimler (the parent company of Mercedes Benz) has a division devoted to battery research that has taken an interest in quantum computing and worked with both IBM and Google. For example, Daimler worked with Google to show a method of perturbatively extending active space calculations performed on quantum computers into a larger extended space (Takeshita et al. 2020). The technique requires more circuit repetitions (a classical resource) but does not require any additional qubits or quantum gates. Daimler also collaborated with IBM to implement a toy (proof-of-principle) demonstration of using an actual noisy intermediate-scale quantum computer to extract properties such as dipole moments from active spaces of compounds related to lithium-sulfate batteries (Rice et al. 2021).
Furthermore, Dow is a large chemical company based in the United States. Dow has recently worked with the ion trap quantum hardware startup IonQ and the quantum software/services startup 1QBit to develop problem decomposition methods for representing quantum chemical problems on quantum hardware (Kawashima et al. 2021). Like the energy decomposition techniques that Covestro was working on, this is a technique for fitting a larger molecule into fewer resources to implement on the quantum computer. Dow then demonstrated these techniques by realizing them on IonQ’s quantum computer—again a toy experiment with just a few qubits involved.
BASF is a German company and the world’s largest chemical producer. It has established a group to work in quantum computing. An example of work from BASF is a paper by Kühn and colleagues (2019), which involved a collaboration with HQS Quantum Simulations (a Germany-based quantum computing software/services startup). The goal of this project was to do a preliminary estimation of the resources (e.g., number of gates) required to implement certain approaches to VQE (especially certain forms of unitary coupled cluster) to solve a handful of classically intractable molecules. This work is somewhat outdated now, however, as most approaches to VQE being explored today are more resource efficient. But the work nonetheless reveals BASF’s interest in quantum computing.
Bosch is a German multinational engineering and technology company with a large materials science division that has an interest in quantum computing. Bosch has worked with HQS and Google on several projects related to simulating lattice models of electrons and chemistry. With HQS, they developed new parameterizations of circuits for VQE that claim to reduce the circuit depth required to reach target accuracies (Vogt et al. 2021). Furthuremore, Arute and colleagues (2020) implemented an experiment on quantum hardware with Google (involving more than 20 qubits) that simulates the dynamics of fermions in the Hubbard model.
IBM has worked with JSR, the Japanese Synthetic Rubber manufacturer. Together, they implemented a small-scale experiment on IBM’s superconducting qubit quantum hardware simulating the photochemistry of the sulfonium cation using a VQE-related approach (Motta et al. 2022). Again, this is an experiment with only a few qubits. IBM has also worked with the aerospace company Boeing, which is presumably interested in developing new materials for aviation using quantum computers. In particular, IBM worked with Boeing to develop methods of simulating surface chemistry on quantum computers. Their approach concerns how to best represent the Hamiltonians of these systems to minimize the number of qubits required while being able to perform Brillouin zone integration to mitigate finite-size effects (Gujarati et al. 2022).
IBM has also worked with Mitsubishi Chemical in order to implement a proof-of-principle demonstration of simulating electronic transitions in phenylsulfonyl-carbazole thermally activated delayed fluorescence emitters on a quantum computer (Gao et al. 2021). The application that Mitsubishi is interested in here seems to be organic light-emitting diodes. Like many of these “proof-of-principle” experiments, only a few qubits are involved in the experiment, and it is unclear (perhaps even unlikely) that the approach can scale to classically intractable instances without quantum error correction.
Astex Pharmaceuticals has recently worked with the quantum computing startup Riverlane to perform yet another proof-of-principle experiment on a few qubits (Izsak et al. 2022). They also further developed methods of representing the active space on a quantum computer to minimize the number of qubits required. Like almost all of these experiments, the active space is solved with some form of VQE. In this case, the experimental platform used was Rigetti Computing’s superconducting qubit device.
As a final example in a non-exhaustive list of recent industry papers, Roche Pharmaceuticals has worked with the startup Cambridge Quantum Computing (CQC). CQC recently merged with Honeywell’s quantum computing arm to form Quantinuum. In a paper by Kirsopp and colleagues (2022), Roche and CQC run prototype demonstrations (again, a few qubits) of modeling protein–ligand binding on several different quantum computers. In particular, they compare Honeywell’s ion trap systems to IBM’s superconducting qubit hardware.
The motivation for these companies to work in quantum computing varies. Most seem to believe that quantum computing is a technology that they should eventually master in order for their research units to stay competitive. As a result, they are interested in learning about the technology now and conducting research to understand when it might be expected to help with problems related to their interests. Some are interested in performing calculations on near-term quantum computers, although most have not managed to use more than just a few qubits. Although sometimes producing publishable research, this is currently just an exercise in exploring the technology. No company has yet deployed quantum computations to solve problems in chemistry that could not be solved with a regular laptop computer. Whether quantum computing will ever impact industrially relevant chemistry problems without quantum error correction remains speculative. However, if an error-corrected quantum computer is built, then there are some known examples of industrial problems that could be solved with a quantum advantage over classical computers. See, for example, the study on the cost of simulating the cytochrome P450 enzyme that was conducted jointly between Google and BI (Goings et al. 2022). Still, the devices that could deliver such computations appear to be years away from realization.
While the list of publications from domain companies working on quantum computing for chemistry is by no means comprehensive, a trend can be observed from these efforts. There are certainly important issues related to further partnerships with industry moving forward that will require detailed analysis and considerations of intellectual property before both sides of the collaboration may want to proceed. Furthermore, an interesting trend is that while the United States has more developed quantum computing companies and capabilities than Europe, a disproportionately high proportion of the domain companies exploring quantum computing solutions appear to be in Europe and Japan. In March 2023, the United Kingdom released its National Quantum Strategy, for which the U.K. government will double its current investment and commit £2.5 billion to develop quantum technologies in the United Kingdom by 2033 (U.K. Department for Science, Innovation, and Technology 2023). The United Kingdom’s efforts in supporting the developments have similarities to the U.S. NQI, for which the emphasis is placed on fostering talent, strengthening fundamental research, expanding infrastructure, and supporting quantum businesses. In addition to a current collaboration with the United States (United Kingdom of Great Britain and Northern Ireland and the United States of America 2021), the United Kingdom is aiming to expand its international partnership through bilateral arrangements with five other leading quantum nations. From these observations, the committee concluded that increasing R&D efforts, public–private partnerships, workforce and chemistry–QIS education development, and other forms of scientific collaboration at the interface of chemistry and QIS will support economic development in the United States and strengthen the U.S. quantum advantage on the global stage.
5.6 SUMMARY OF RECOMMENDATIONS
RECOMMENDATION 5-1. Achieving the goal of a diverse and inclusive workforce will require participation from various members across the quantum information science (QIS) and chemistry enterprise. The Department of Energy, the National Science Foundation, and other U.S. federal agencies should support efforts to create a more diverse and inclusive chemical QIS workforce. Private and public stakeholders such as educators at various levels, nonprofit organizations, human resource personnel, and professional societies should also foster talent development and recruitment and increase public awareness related to QIS and chemistry activities. These efforts should aim to strengthen QIS in K–12,
two-year degree-granting institutions, and beyond. The efforts should also lower barriers to entry for all scientists in QIS and develop the necessary skills in participants at multiple levels of education. Agencies and relevant stakeholders should prioritize actions to address the following topics:
- QIS and chemistry education development;
- Barriers to entry at the intersection of QIS and chemistry; and
- Development of a diverse, quantum-capable workforce.
Recommendation 5-2. Efforts to enhance curriculum resources and opportunities for students to gain exposure to concepts and skills at the intersection of quantum information science (QIS) and chemistry should be made. These efforts will support more learners in traditional educational and academic environments interested in pursuing research and careers at the intersection of QIS and chemistry.
- Education development initiatives and curriculum developers should prepare curricular resources that include chemistry concepts guided by QIS principles for K–12 and undergraduate levels.
- Educators, human resource personnel, program managers, and communication teams should engage in outreach activities to increase exposure to QIS chemical technical concepts at varying levels of education.
Recommendation 5-3. Efforts should be made to lower the current barriers to entry that limit members of the chemistry research community from entering quantum information science (QIS)–related research and careers. Efforts should also be made to lower barriers to entry for nontraditional participants to provide equitable pathways to careers at the intersection of QIS and chemistry and to expand access to broader, more diverse groups of talent.
- Industry consortiums, education organizations, federal agencies, and other relevant entities should foster cross-disciplinary and cross-sector collaborations that explore projects related to the intersection of chemistry and QIS.
- Program managers and administrators should create internal programmatic strategies to remove implicit and unconscious bias during the review process of grant applications and other peer-reviewed applications (e.g., Small Business Innovation Research [SBIR]).
- Academic institutions, SBIR programs, and other relevant stakeholders should provide support to establish incubator spaces dedicated to those pursuing QIS and chemistry innovation research and development (e.g., academic institutions, SBIR/Small Business Technology Transfer programs).
Recommendation 5-4. Increasing broader participation and diversity remains a challenge in recruiting and retaining talent in the field of quantum information science (QIS) and chemistry. Dedicated and focused efforts should be made to foster a diverse, quantum-capable chemical sciences workforce.
- Program coordinators, researchers, educators, and other relevant personnel should recruit students from two-year colleges who typically do not engage in QIS research and who are likely to transfer to four-year academic institutions.
- Federal agencies and professional development coordinators should provide retraining opportunities for the academic, industrial, and national laboratory workforce of potential QIS participants with requisite professional skills that are useful for employment in a QIS field.
- Human resource personnel and hiring managers should provide detailed descriptions of the technical skill sets beyond doctoral prerequisites needed for jobs at the intersection of QIS and chemistry.
- National laboratories, industry, federal agencies, and academic institutions should increase support for hiring more permanent, professional, and diverse (in terms of demographics) technical staff at varying education and experience levels.
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