Crystal Site Feature Embedding Enables Exploration of Large Chemical Spaces
Hitarth Choubisa, Mikhail Askerka, Kevin Ryczko, Oleksandr Voznyy, Kyle Mills, Isaac Tamblyn, Edward H. Sargent
Topics & Concepts
Crystal (programming language)EmbeddingAtom (system on chip)AutoencoderMaterials scienceCrystal structureBand gapDopingDensity functional theoryRepresentation (politics)Feature (linguistics)Computer sciencePhysicsChemistryArtificial neural networkArtificial intelligenceComputational chemistryCrystallographyOptoelectronicsPolitical scienceLawLinguisticsPoliticsPhilosophyProgramming languageEmbedded systemMachine Learning in Materials SciencePerovskite Materials and ApplicationsElectronic and Structural Properties of Oxides