Celebrating 30 Years of the CACHE Molecular Modeling Task Force: Advancing Education, Research, and Innovation

In 2026, the CACHE Molecular Modeling Task Force (MMTF) celebrates thirty years of advancing molecular modeling and simulation within the chemical engineering profession. Over the past three decades, the MMTF has played a pivotal role as molecular modeling techniques evolved from a specialized research topic into a core component of chemical engineering education and an indispensable tool for scientific discovery and industrial innovation. To commemorate this important milestone, the MMTF will host a special 30th Anniversary Session at the 2026 AIChE Annual Meeting in Minneapolis. The session will celebrate the history and accomplishments of the Task Force while looking ahead to the future of molecular modeling. It will begin with "How the Molecular Modeling Task Force Came into Existence," presented by Peter T. Cummings, followed by a retrospective on the impact of the Foundations of Molecular Modeling and Simulation (FOMMS) conference series presented by Ed Maginn. Additional presentations will highlight the results of the new educational and industrial benchmarking surveys, perspectives from academia, industry, and national laboratories, and conclude with a moderated panel discussion on "The Future of Molecular Modeling: Opportunities and Challenges."

The molecular modeling initiative within CACHE began in 1996 as the organization's first major effort to expand computational chemical engineering education beyond its traditional strengths in process design, operations, and control. Recognizing the growing importance of molecular-level understanding in engineering, the initiative was spearheaded by visionary leaders following discussions within the chemical engineering community and with the support of CACHE trustees. Their goal was to promote the development, dissemination, and educational use of molecular modeling tools throughout the chemical engineering curriculum.

Over the years, the MMTF has established itself as one of CACHE's most influential task forces. Its activities have included the development of educational resources, interactive molecular simulation modules, and web-based instructional materials designed to make molecular modeling accessible to both educators and students. Equally important has been its role, fostered by CACHE members, in building a vibrant international community that bridges academia, industry, and national laboratories while promoting best practices, open educational resources, and collaboration across disciplines.

Perhaps the Task Force's most visible accomplishment has been the creation of the Foundations of Molecular Modeling and Simulation (FOMMS) conference series. Since its inaugural meeting in 2000, FOMMS has become the premier international conference devoted to molecular modeling and simulation in chemical engineering. Held every three years, the conference brings together world-renowned researchers, educators, software developers, and industrial practitioners to exchange ideas, introduce emerging methodologies, and inspire the next generation of scientists and engineers. Today, FOMMS stands as one of the defining legacies of the Molecular Modeling Task Force and continues to shape advances across molecular simulation, materials science, thermodynamics, soft matter, and computational chemistry.

In recent years, the Task Force has been revitalized to address the rapidly evolving landscape of molecular modeling. Under the leadership of its current members, the MMTF is expanding its focus to include modern developments such as machine learning, quantum chemistry, reaction engineering, multiscale modeling, data-driven materials discovery, AI, etc. As part of this renewed effort, the Task Force is launching two comprehensive benchmarking surveys: one focused on molecular modeling in chemical engineering education and another on industrial and government practices. These surveys will provide a broad assessment of how molecular modeling is taught across universities and how it is deployed throughout industry, government laboratories, and research organizations. The results will help identify workforce needs, emerging technologies, and opportunities to strengthen the connection between academic preparation and professional practice.

As molecular modeling continues to revolutionize materials design, sustainable processes, pharmaceuticals, energy technologies, and advanced manufacturing, the CACHE Molecular Modeling Task Force remains committed to its original mission: fostering innovation through education, collaboration, and the broad dissemination of computational tools that empower future generations of chemical engineers. The 30th anniversary celebration offers an opportunity not only to recognize three decades of remarkable accomplishments but also to define a vision for the next thirty years of molecular modeling in chemical engineering. Please join us as in November as we celebrate with the following topics and speakers:

Looking forward,

Members of the MMTF

Jeff Errington (Chair), Ed Maginn, Jonathan Moore, David Kofke, Jim Pfaendtner, Zachary Ulissi, Clare McCabe, Peter Cummings, Sapna Sarupria, Cristina Thomas, Phil Westmoreland, Kristen Fichthorn and Rebecca Lindsey