2017/11/30 by Carl S. Adorf, James Antonaglia, Julia Dshemuchadse +1 · 36 citations
Materials Science · Physics and Astronomy · #Ansatz #Block Copolymer Self-Assembly #Fourier transform #Function (biology) #Inverse #Inverse problem #Isotropy #Machine Learning in Materials Science #Pair distribution function #Pickering emulsions and particle stabilization #Realization (probability) #Simple (philosophy) #cond-mat.soft
paper · pdf · doi:10.1063/1.5063802
published in The Journal of Chemical Physics 149(20), 204102 (American Institute of Physics) · 11 pages, 6 figures
openalex created_date 2017/12/04 · arxiv created 2018/11/21 · openalex publication_date 2018/11/26 · arxiv updated 2022/03/01 · openalex updated_date 2026/08/05
The synthesis of complex materials through the self-assembly of particles at the nanoscale provides opportunities for the realization of novel material properties. However, the inverse design process to create experimentally feasible interparticle interaction strategies is uniquely challenging. Standard methods for the optimization of isotropic pair potentials tend toward overfitting, resulting in solutions with too many features and length scales that are challenging to map to mechanistic models. Here we introduce a method for the optimization of simple pair potentials that minimizes the relative entropy of the complex target structure while directly considering only those length scales most relevant for self-assembly. Our approach maximizes the relative information of a target pair distribution function with respect to an ansatz distribution function via an iterative update process. During this process, we filter high frequencies from the Fourier spectrum of the pair potential, resulting in interaction potentials that are smoother and simpler in real space, and therefore likely easier to make. We show that pair potentials obtained by this method assemble their target structure more robustly with respect to optimization method parameters than potentials optimized without filtering.