Connecting Inverse Design with Experimentally Relevant Models

2020/03/12 by Beth A. Lindquist, Lindquist, Beth A
Chemistry · Materials Science · Physics and Astronomy · #Advanced Physical and Chemical Molecular Interactions #FOS: Physical sciences #Force Microscopy Techniques and Applications #Machine Learning in Materials Science #Soft Condensed Matter (cond-mat.soft)

paper · pdf · doi:10.48550/arxiv.2003.05896

openalex publication_date 2020/03/12 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28

Abstract

While colloids are promising building blocks for the self-assembly of materials with novel microstructures, their numerous tunable parameters inhibit brute force searching for appropriate parameter combinations that yield self-assembly of a desired structure. Instead, inverse approaches that invoke a systematic optimization framework can effectively navigate this design space. In this proceeding, we apply one such inverse technique, Relative Entropy Minimization, to discover isotropic pairwise interaction potentials that prompt self-assembly of clusters in silico. The functional form of the pair interaction is chosen to model a mixture of charged colloids and neutral polymers that act as depletants, and the parameters are directly connected to experimentally tunable quantities.

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