DURHAM – The National Science Foundation has awarded Duke University a $3 million, five-year Research Traineeship grant to develop a program for graduate students to develop expertise in using artificial intelligence (AI) for materials science research. The aiM (AI for Understanding and Designing Materials), program will fill a vital workforce gap by training the next generation in the new convergent field of materials and computer science research.

“To achieve the promise of the U.S. Materials Genome Initiative of accelerated discovery, design and application of new materials, we must integrate the traditional tools of experimentation, theory and computation with the emerging tools of data science to transform the way we approach materials understanding and discovery,” said Cate Brinson, chair of the Department of Mechanical Engineering & Materials Science and director of aiM.

The Materials Genome Initiative (MGI), launched in 2011, is a multi-agency federal government effort to accelerate the development and deployment of new, advanced materials to address a host of challenges in clean energy, national security, health and welfare.

“The MGI promoted a paradigm shift from slow individual experiments and computation to the beginnings of data-driven AI approaches in materials science research,” added Brinson.

Materials Genome Vision: to radically transform materials development and understanding by fully incorporating data informatics principles as the fourth paradigm for materials research integrated with experiment, theory, and computation. (Duke University diagram)

In the ensuing years, the research landscape in materials science has indeed begun to embrace these principles in ways such as high-throughput experimentation on novel compounds, data mining on arrays of computational predictions and use of machine learning (ML) to optimize composite constituents. However, the field has not yet achieved the vision of training the next generation of materials experts to integrate AI into materials science and discovery.

One of the keys to success in developing a workforce in this exciting domain is recognizing its transdisciplinary nature, said Cynthia Rudin, associate director for research and mentoring of aiM, and professor of computer science, electrical and computer engineering, mathematics and statistical science.

“Students trained in materials science, who may be studying in materials science, mechanical engineering, chemistry, biomedical engineering or physics, follow core curriculum requirements in those departments. While a mathematics course is often part of the core requirements, neither a computational nor data science course is typically required in any major PhD program in the U.S.,” said Rudin.

Students pursuing research at the intersection of AI and materials science are left to individually find courses that may be relevant, yet they may be missing prerequisites for many data science courses and often have trouble enrolling due to high demand.


The aiM program will train a total of 50 PhD students, funding 25 of them, from degree programs in computer science, data science, statistical science, and all materials disciplines including materials science, physics, chemistry, and all engineering fields, with the goal of broadening participation of women and other underrepresented groups.

Following individual development plans designed for each student, the aiM program will integrate across all five years of each of their home department PhD degree programs through specialized coursework, professional skills development and experiential internships. Upon completion, each student will be awarded an aiM PhD Certificate of Specialization, in addition to their PhD degree.

aiM Fellows will join their cohort of trainees each year in a summer Boot Camp, which will address fundamental skills in materials and statistics/data science and professional skill modules before the start of the year. In their first year of study, students must take foundational courses in materials and data science, ensuring that all students have fundamental training outside their home discipline, and a new survey course with hands-on modules demonstrating applications of AI in materials science.

In their second year, aiM Fellows will work in cross-disciplinary pairs in a capstone “AI in Materials”project course on customized projects based on real-world problems that may be related to their dissertation topics. These projects will provide invaluable experience in not only applying their growing technical expertise, but also in practicing interdisciplinary team science, a hallmark of their future careers.

Following the second-year project, students will do a three- or six-month internship at a national laboratory or company partner, gaining exposure to world-class facilities and experience in approaching real-world problems with data-driven materials science.

Along the way, aiM Fellows will receive professional development opportunities, such as mentoring, workshops, and experiences to develop their leadership and communication skills. To capture and disseminate best practices and impacts on participating students, faculty and curricula, aiM will implement a comprehensive evaluation plan designed by Glenda Kelly, lead evaluator, in collaboration with aiM’s leadership team.

Because of the highly interdisciplinary training the aiM program will deliver, its leadership comprises a slate of Duke faculty experts from a wide range of departments. In addition to Brinson and Rudin are:

  • Stefano Curtarolo, Associate Director for Internships, Professor of Mechanical Engineering & Materials Science and Physics
  • David Banks, Associate Director for Professional Development, Professor of the Practice of Statistics and Director of Statistical and Applied Mathematical Sciences Institute
  • Johann Guilleminot, Associate Director for Coursework, Assistant Professor of Civil & Environmental Engineering and Mechanical Engineering & Materials Science
  • Jianfeng Lu, Steering Committee Member, Professor of Mathematics, Physics and Chemistry
  • Jie Liu, Steering Committee Member, Professor of Chemistry
  • Gaurav Arya, Steering Committee Member, Associate Professor of Mechanical Engineering & Materials Science, Chemistry and Biomedical Engineering
  • Glenda Kelly,  Internal Evaluator, Research Scientist, Civil & Environmental Engineering

(C) Duke University