Digital Discovery · 2023 · 17 citations · 55 references
Natural SciencesComputer ScienceMaterials ScienceComputational Materials ScienceMachine LearningScientific ComputingHigh-throughput Materials ScreeningMaterial ComputationMaterial ModelingMaterial SelectionMaterials InformaticsCandidate Material DiscoveryCandidate Selection CriteriaComputational Material DesignData-driven Materials DiscoveryData-driven Materials SelectionHigh-throughput ComputationMaterials Data MiningMaterials Informatics Workflows
A combination of task automation, calculation runtime improvements, machine learning surrogatization, and sequential learning-guided candidate selection within a closed-loop computational workflow can accelerate materials discovery by up to 20×.
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