The CACHE Molecular Modeling Task Force Survey Initiative: Benchmarking the Current and Future of Molecular Modeling

The CACHE Molecular Modeling Task Force (MMTF) is launching a major community-wide survey initiative to better understand the current state and future direction of molecular modeling education and practice during July and August of this year. The results will provide a comprehensive benchmark of how molecular modeling is taught in academia and how it is applied across industry, government laboratories, and other organizations that rely on chemical engineering principles. We would like to assemble a sizable list of industry and government respondents. We would appreciate you sending names and email addresses to Cristina Thomas (cuthomas@comcast.net) or Jeff Errington (jerring@buffalo.edu).

The initiative consists of two complementary surveys. The first survey focuses on academia and seeks to understand how molecular modeling courses are structured, which topics are taught, which computational methods are emphasized, and the ways in which these courses are delivered to students. The second survey targets professionals in industry, national laboratories, and government organizations and aims to document the current practice of molecular modeling, emerging applications, workforce needs, and the skills expected of current and future engineers.

The surveys have been designed to capture the rapidly evolving landscape of molecular modeling. Beyond traditional molecular simulation and thermodynamics, it will explore applications spanning quantum chemistry, reaction engineering, machine learning, materials design, process development, pharmaceuticals, energy, sustainability, and advanced manufacturing. The surveys will ask about barriers to adoption, future technology directions, and the educational preparation needed for new graduates entering the workforce.

The MMTF is excited about the valuable insights from the surveys and, in particular, as it refers to the alignment between academic preparation and industrial practice. Similar to the influential CACHE Design Task Force study that benchmarked how product design is taught in chemical engineering programs, the MMTF aims to establish a reference point for the molecular modeling community. The findings will help identify educational gaps, emerging technical priorities, opportunities for collaboration, and recommendations for curriculum development and professional training.

The survey results will be presented during the special 30th Anniversary MMTF Session at the 2026 AIChE Annual Meeting, where leaders from academia, industry, and national laboratories will reflect on three decades of progress in molecular modeling. The surveys findings will provide an important evidence-based perspective to guide that discussion and help shape the next generation of molecular modeling education, research, and industrial practice.

The success of this effort depends on broad participation from the molecular modeling community. MMTF members are helping identify former students, postdoctoral researchers, industrial practitioners, government scientists, and international collaborators to ensure the survey represents the full breadth of molecular modeling applications. By participating, respondents will contribute to a collective understanding of how molecular modeling transforms chemical engineering and will help inform the future educational and workforce needs of the profession for years to come.

Thank you,

Cristina U Thomas (MMTF member)

Jeff Errington (Chair of the MMTF)