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General Purpose Inverse Design of Heterogeneous Finite-Sized Assemblies

2025/10/20 by Livia A. J. Guttieres, Ryan K. Krueger, Ryan Krueger +6 · 1 citation
Biochemistry, Genetics and Molecular Biology · Engineering · Physics and Astronomy · #Advanced Materials and Mechanics #Control system #Control theory (sociology) #General purpose #Hydrogels: synthesis, properties, applications #Inverse #Inverse problem #Micro and Nano Robotics #Ranging #Simple (philosophy) #Systems design #Yield (engineering) #cond-mat.soft #physics.app-ph

paper · pdf · doi:10.48550/arxiv.2510.17677

openalex publication_date 2025/10/20 · openalex created_date 2025/10/22 · openalex updated_date 2026/08/01

Abstract

Designing heterogeneous, self-assembling systems is a central challenge in soft matter and biology. We present a framework that uses gradient-based optimization to invert an analytical yield calculation, tuning systems toward target equilibrium yields. We design systems ranging from simple dimers to temperature-controlled shells to polymerizing systems, achieving precise control of self- and non-self-limiting assemblies. By operating directly on closed-form calculations, our framework bypasses trajectory-based instabilities and enables efficient optimization in challenging regimes.

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