Accelerated chemical space search using a quantum-inspired cluster expansion approach
Hitarth Choubisa, Jehad Abed, Douglas Mendoza, Hidetoshi Matsumura, Masahiko Sugimura, Zhenpeng Yao, Ziyun Wang, Brandon R. Sutherland, Alán Aspuru‐Guzik, Edward H. Sargent
Topics & Concepts
Chemical spaceQuantum chemicalComputer scienceQuantumSuperposition principleQuantum computerBayesian optimizationCluster (spacecraft)AlgorithmDrug discoveryChemistryPhysicsMoleculeArtificial intelligenceQuantum mechanicsBiochemistryProgramming languageMachine Learning in Materials ScienceElectrocatalysts for Energy ConversionComputational Drug Discovery Methods