UChicago to lead first U.S.-based node of top computational modeling network

The University of Chicago announced this week the formation of the first U.S.-based node of the Centre Européen de Calcul Atomique and Moléculaire (European Centre for Atomic and Molecular Computation, or CECAM), which will provide a forum for the exchange of ideas and collaborations in frontier areas of computational science and technology.

UChicago will lead the CECAM-US-Central node, joining Midwestern partners Argonne National Laboratory, Northwestern University, the University of Illinois at Urbana-Champaign, the University of Wisconsin-Madison and the University of Notre Dame.

Together they will pursue research in condensed matter physics and chemistry, hard and soft molecular modeling and simulation, computational science, as well as data science and artificial intelligence in the context of molecular design. They also will participate in workshops, exchanges, schools, training programs and external partnerships.

CECAM is a European network, based in Switzerland, which promotes fundamental research on advanced computational methods and their application to important problems in fields including biology, chemistry, engineering and physics, and beyond. To fulfill CECAM’s mission, 17 nodes of scientific activity operate across Europe and in Israel. CECAM-US-Central is now the 18th node and is the first based outside of the European research landscape.

CECAM has a long history of pioneering research in molecular modeling, quantum science and machine learning. The establishment of the new node reflects the Midwest as an international destination for this work. The node breaks down barriers between U.S. and European research institutions and presents new opportunities for bilateral cooperation between U.S. and European scientists in defining and pursuing impactful research in molecular modeling and materials engineering.

“As a leader in the future-facing field of molecular modeling and design, it is important for UChicago and its regional partners to build deep connections with experts around the world and lessen barriers to collaboration,” said Juan de Pablo, executive vice president for science, innovation, national laboratories and global initiatives at UChicago. “This new partnership with CECAM will allow us to work more closely with both regional and international partners and accelerate the rate of research across the board. It will also provide fantastic opportunities for our students to interact with thought leaders from around the world.”

CECAM-US-Central will build on its members’ established strengths in atomistic and molecular modeling, high-performance computing, and the development of mathematical methods and computational algorithms for research in physical, biological and engineering sciences. The effort will be led by the University of Chicago, and each partner institution will contribute unique resources and facilities across a range of disciplines. Some are already connected through multiple collaborative mechanisms, including the NIST-funded Center for Hierarchical Materials Design (CHiMaD), the Midwest Center for Computational Materials (MiCCoM) and the Catalyst Design for Decarbonization Center (CD4DC).

Andrew Ferguson, associate professor in the Pritzker School of Molecular Engineering at UChicago, will serve as the first node director for CECAM-US-Central.

“Establishment of CECAM-US-Central is a reflection of the strengths of the University of Chicago and the five partner institutions in molecular modeling and simulation,” he said. “Becoming part of CECAM presents exciting new opportunities to initiate and strengthen collaborative research endeavors with our European colleagues, support short- and long-term personnel exchanges, develop advanced training resources and summer schools, and organize and host CECAM workshops at the six U.S. institutions and at the John W. Boyer Center in Paris.”

CECAM Director Andrea Cavalli said: “The CECAM-US-Central remarkably impacts the global positioning of CECAM by creating its first node outside of Europe. This node brings together a strong and exciting consortium of partners. It provides CECAM with a unique opportunity to strengthen further knowledge exchange between European and U.S. researchers in computational science. These scientific and technological activities are crucial to fostering exciting collaborations in leading-edge theories, software and applications to address grand challenges for societal progress.”

Edward Maginn, the Keough-Hesburgh Professor and associate vice president for research at the University of Notre Dame, added: “The University of Notre Dame is excited to partner in the establishment of CECAM-US-Central. Notre Dame has long been a leader in the field of molecular modeling and simulation, and the establishment of this CECAM node will allow us to further strengthen our research in this rapidly changing field. Along with our partner institutions, we look forward to developing this node into an intellectual hub for the advancement and application of new simulation and modeling methods to solve some of the most challenging problems facing society.”

The new node will officially launch in January 2024, and its first activity will be an academic conference to be held at the University of Chicago in July 2024.