NRT-HDR: AI-enabled Molecular Engineering of Materials and Systems (AIMEMS) for Sustainability

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NRT-HDR: AI-enabled Molecular Engineering of Materials and Systems (AIMEMS) for SustainabilityMolecular engineering is a dynamic and evolving field that applies molecular-level science in experimental, theoretical, and computational approaches to engineer advanced materials, processes, devices, and systems. Starting from molecular level concepts and principles offers exciting opportunities for targeted design and exquisite tuning of material/system properties for specific applications. Focusing on use-inspired research driven by sustainability will lead to substantial societal benefits. Artificial Intelligence (AI) is a powerful tool that is rapidly transforming almost every aspect of society. By integrating AI with molecular engineering, this research traineeship will open new horizons for engineering complex, multifunctional materials, processes, and systems within a modern framework of sustainability, and will dramatically accelerate scientific discovery and technological innovation. This National Science Foundation Research Traineeship (NRT) award to the University of Chicago (UChicago) will train a new generation of graduate student leaders at the frontiers of knowledge in AI-enabled molecular engineering of materials and systems for sustainability. The program will train nearly one hundred and fifty (150) students, including twenty (20) directly funded by this grant, by intentionally integrating transferrable professional skills with interdisciplinary technical skills ranging from materials science to computer science and social science into the curricular design and thesis research projects. Through a strategic partnership with Argonne National Laboratory and with industrial collaborators, the program will further leverage world-class expertise and unique facilities to train students toward a range of research and research-related career pathways, both within and outside academia. Graduates from the NRT program will be equipped with technical and professional skills to effectively lead an interdisciplinary team to responsibly solve global challenges in a rapidly evolving environment. Technical content will be delivered through existing core molecular engineering courses, and through four new courses with relevant modules specifically designed to teach students how to use Argonne’s world-class facilities such as Advanced Photon Sources – Upgrade (APS-U), Aurora exascale supercomputer, and Materials Engineering Research Facility (MERF). Students will take part in specifically designed professional training programs, particularly in science communication, teaching & mentoring, leadership & management, and career exploration and preparedness. NRT trainees will be co-advised by a team consisting of a UChicago faculty, an Argonne scientist, and an industry advisor to provide the most enriching experience for graduate students. They will carry out team-based, convergent research projects in molecular engineering of various soft and hard materials and assembly of these materials into systems toward water, energy, polymer, and sustainability applications. The project will lead to sustainable training programs at UChicago including a new MS degree program in computational molecular engineering. The program is fully dedicated to deepening the educational impact on Science, Technology, Engineering, and Mathematics (STEM) diversity through partnership with NSF INCLUDES and minority-serving institutions. The program has the potential to serve as a national model for training next-generation AI-empowered graduate student leaders through strategic, inclusive university-national laboratory-industry partnerships.The NSF Research Traineeship (NRT) Program is designed to encourage the development and implementation of bold, new potentially transformative models for STEM graduate education training. The program is dedicated to effective training of STEM graduate students in high priority interdisciplinary or convergent research areas through comprehensive traineeship models that are innovative, evidence-based, and aligned with changing workforce and research needs.This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.