Generative BigSMILES: an extension for polymer informatics, computer simulations & ML/AI
Ludwig Schneider, Dylan J. Walsh, Bradley D. Olsen, Juan Pablo
Abstract
Generative BigSMILES (G-BigSMILES) serves as a tool, providing a concise description that enables the generation of realistic ensembles of polymeric molecules, facilitating automated simulations and machine learning.
Topics & Concepts
Extension (predicate logic)Generative grammarComputer scienceInformaticsArtificial intelligenceProgramming languageEngineeringElectrical engineeringMachine Learning in Materials ScienceComputational Drug Discovery MethodsChemistry and Chemical Engineering