General Purpose Inverse Design of Heterogeneous Finite-Sized Assemblies

TL;DR

This paper introduces a gradient-based optimization framework for inverse design of heterogeneous self-assembling systems, enabling precise control over assembly yields and overcoming traditional simulation challenges.

Contribution

It presents a novel analytical, gradient-based approach to inverse design that bypasses trajectory instabilities, applicable to diverse self-assembling systems.

Findings

Successfully designed assemblies from dimers to temperature-controlled shells.

Achieved precise control of equilibrium yields in complex systems.

Operates efficiently by directly using closed-form calculations.

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 otherwise challenging regimes.