Leveraging genetic algorithms to maximise the predictive capabilities of the SOAP descriptor
Trent Barnard, Steven Tseng, James P. Darby, Albert P. Bartók, Anders Broo, Gabriele C. Sosso
Abstract
The smooth overlap of atomic positions (SOAP) descriptor represents an increasingly common approach to encode local atomic environments in a form readily digestible to machine learning algorithms.
Topics & Concepts
SOAPENCODEComputer scienceAlgorithmArtificial intelligenceGenetic algorithmMachine learningProgramming languageBiologyGeneticsGeneMachine Learning in Materials ScienceComputational Drug Discovery MethodsX-ray Diffraction in Crystallography