General-Purpose Inverse Design of Heterogeneous Finite-Sized Assemblies

Area of Science:

• Soft matter physics
• Materials science
• Chemical engineering

Background:

• Designing self-assembling systems is crucial for soft matter and biological applications.
• Achieving precise control over assembly yields remains a significant challenge.

Purpose of the Study:

• To present a computational framework for designing heterogeneous, self-assembling systems.
• To enable precise control over target equilibrium yields in complex systems.

Main Methods:

• Utilizing gradient-based optimization to invert analytical yield calculations.
• Applying the framework to design diverse systems, including dimers, shells, and polymers.
• Operating directly on closed-form calculations to avoid trajectory-based instabilities.

Main Results:

• Demonstrated precise control over self- and non-self-limiting assemblies.
• Successfully designed systems ranging from simple dimers to temperature-controlled shells.
• Achieved efficient optimization in challenging self-assembly regimes.

Conclusions:

• The developed framework offers an efficient and stable method for designing self-assembling systems.
• This approach provides precise control over equilibrium yields, advancing soft matter and biological design.
• The framework is applicable to a wide range of self-assembly challenges.