Directional multiobjective optimization of metal complexes at the billion-system scale
Hannes Kneiding, Ainara Nova, David Balcells
Topics & Concepts
Ligand (biochemistry)Benchmark (surveying)Multi-objective optimizationCrossoverGenetic algorithmPareto principleComputer sciencePolarizabilityMathematical optimizationScope (computer science)Scale (ratio)Dimension (graph theory)Materials scienceAlgorithmChemistryMathematicsMoleculeArtificial intelligencePhysicsCombinatoricsOrganic chemistryGeodesyProgramming languageReceptorQuantum mechanicsGeographyBiochemistryComputational Drug Discovery MethodsMachine Learning in Materials ScienceChemical Synthesis and Analysis