A new active learning approach for global optimization of atomic clusters
Maicon Pierre Lourenço, Breno R. L. Galvão, Lizandra Barrios-Herrera, Jiří Hostaš, Alain Tchagang, Mateus X. Silva, Dennis R. Salahub
Topics & Concepts
Chemical spaceHomonuclear moleculeComputer scienceGlobal optimizationRandom searchCluster (spacecraft)Gaussian processGaussianArtificial neural networkChemistryMachine learningStatistical physicsArtificial intelligenceAlgorithmMoleculeComputational chemistryPhysicsQuantum mechanicsDrug discoveryProgramming languageBiochemistryMachine Learning in Materials ScienceComputational Drug Discovery MethodsMachine Learning and Algorithms