MaterIQ: Accelerating Material Discovery using Artificial Intelligence


MaterIQ, or “Material IQ,” is a research project co-lead by Profs. Stephen Baek (UVA Data Science) and H.S. Udaykumar (Iowa Engineering). The project aims to develop a suite of artificial intelligence (AI) and machine learning (ML) algorithms specifically tailored for materials science research. We envision that AI/ML algorithms can be used in various stages of material discovery cycle such as characterization, property prediction, synthesis, design optimization, inverse design, etc. To this end, we combine diverse multidisciplinary expertise across mechanical engineering, data science, computer science, physics, chemistry, statistics, and others, to understand and formulate unique problems arising in materials research using the languages of AI/ML. The project is well funded by multiple funding sources, including the National Science Foundation’s Designing Materials to Revolutionize and Engineer our Future (DMREF) Program (DMR #2203580; PI Baek), Air Force Office of Scientific Research (AFOSR) Multidisciplinary University Research Initiatives (MURI) Program (FA9550-19-1-0318; PI Sewell & Udaykumar), Army Research Office Seedling Grant Program (Pending; PI Udaykumar), etc.

Keywords: Physics-aware machine learning, Scientific machine learning (SciML), Material genome initiative, Materials-by-design


Awards & Recognitions

List under construction

  1. Defense Innovation Award
  2. Best Poster Award


Journal Publications

Microstructure Design & Synthesis

  1. Chun, S., Roy, S., Nguyen, Y.-T., Choi, J.B., Udaykumar, H.S., & Baek, S. (2020). Deep learning for synthetic microstructure generation in a materials-by-design framework for heterogeneous energetic materials, Scientific Reports, 10:13307.
    Source Code: Coming Soon!

  2. Nguyen, P.C.H., Vlassis, N.N., Bahmani, B., Sun, W.-C., Udaykumar, H.S., & Baek, S. (2022). Synthesizing controlled microstructures of porous media using generative adversarial networks and reinforcement learning, Scientific Reports, 12:9034.
    Source Code: Coming Soon!

  3. List under construction

Physics Aware Machine Learning

List under construction


Conference Presentations

List under construction


Other Contributions

List under construction


AI in Materials Science Webinar/Workshop Series

Coming soon!



Under preparation


The Team

Principal Investigators

Other Senior Personnel

Research Scientists, Postdoctral Scholars

Graduate Students

Undergraduate Students


MaterIQ Partners & Sponsors

Federal Government



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