Neural network embeddings based similarity search method for atomistic systems
Yilin Yang, Mingjie Liu, John R. Kitchin
Abstract
With the popularity of machine learning growing in the field of catalysis there are increasing numbers of catalyst databases becoming available.
Topics & Concepts
PopularitySimilarity (geometry)Artificial neural networkField (mathematics)CatalysisComputer scienceArtificial intelligenceMachine learningChemistryPsychologyMathematicsSocial psychologyOrganic chemistryPure mathematicsImage (mathematics)Machine Learning in Materials ScienceComputational Drug Discovery MethodsCatalysis and Oxidation Reactions