Inverse design of core-shell particles with discrete material classes using neural networks

Sci Rep. 2022 Nov 8;12(1):19019. doi: 10.1038/s41598-022-21802-3.

Abstract

The design of scatterers on demand is a challenging task that requires the investigation and development of novel and flexible approaches. In this paper, we propose a machine learning-assisted optimization framework to design multi-layered core-shell particles that provide a scattering response on demand. Artificial neural networks can learn to predict the scattering spectrum of core-shell particles with high accuracy and can act as fully differentiable surrogate models for a gradient-based design approach. To enable the fabrication of the particles, we consider existing materials and introduce a novel two-step optimization to treat continuous geometric parameters and discrete feasible materials simultaneously. Moreover, we overcome the non-uniqueness of the problem and expand the design space to particles of varying numbers of shells, i.e., different number of optimization parameters, with a classification network. Our method is 1-2 orders of magnitudes faster than conventional approaches in both forward prediction and inverse design and is potentially scalable to even larger and more complex scatterers.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Algorithms*
  • Machine Learning
  • Neural Networks, Computer*