Elsevier

Carbon Trends

Volume 10, March 2023, 100252
Carbon Trends

Inferring colloidal interaction from scattering by machine learning

https://doi.org/10.1016/j.cartre.2023.100252Get rights and content
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open access

Abstract

A machine learning solution for the potential inversion problem in elastic scattering is outlined. The inversion scheme consists of two major components, a generative network featuring a variational autoencoder which extracts the targeted static two-point correlation functions from experimentally measured scattering cross sections, and a Gaussian process framework which probabilistically infers the relevant structural parameters from the inverted correlation functions. Via a case study of charged colloidal suspensions, the feasibility of this approach for quantitative study of molecular interaction is critically benchmarked and its merit over existing deterministic approaches, in terms of numerical accuracy and computationally efficiency, is demonstrated.

Keywords

Neutron scattering
Machine learning
Soft matter
Large-scale simulations

Data Availability

  • Data will be made available on request.

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