Abstract: While the properties of soft materials are ultimately dictated by their electronic structure, exploiting this knowledge for the design of non-crystalline materials has long been a formidable computational challenge. I will define conceptual and practical barriers that limit quantum mechanical design in soft materials and discuss recent work aimed at removing these barriers. First, I will describe the development of electronic structure models that leverage AI to operate at coarse-grained resolutions, enabling electronic design in non-crystalline molecular solids and polymers. Second, I will discuss how AI-driven strategies, tightly coupled with experimentation, can tackle soft materials reactivity challenges outside of the purview of traditional theoretical and computational methods. These developments chart a path towards predictive soft materials engineering grounded in electronic structure and chemical reactivity.
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