KES10-1622
Sustainable plastics design and characterization in the era of machine learning
Topic
S10. AI-assisted Design and Simulation of Polymers
When and Where
Sep 29, 2026
11:40 - 12:05
Room 109
Session Chairs
June Huh
Presenter(s)
Juan de Pablo (New York University)
Co-Author(s)
Abstract
The advent of innovative molecular modeling algorithms, optimization strategies, and machine learning techniques is ushering a new era of materials science and engineering in which computational tools are routinely used to probe, design, and interrogate matter and functional materials systems. In this presentation, I will illustrate some of these ideas in the context of a variety of challenges that arise with macromolecules and polymeric materials. I will first discuss the use of new methods from artificial intelligence to design complex monomers and polymers with desirable equilibrium properties. I will then discuss emerging models for prediction and design of the nonequilibrium behavior, including the rheology, of polymers. Throughout the presentation, I will emphasize remaining challenges and opportunities in the area of sustainable plastics design.
