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-to-olefins, syngas-to-olefins) involve the production of hydrocarbons from renewable raw materials. In addition to periodic density functional theory (DFT), ab initio methods and molecular dynamics (MD
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link structure-property relationships from DFT, MD, phase-field, TEM/SEM, and other multimodal datasets from simulation and experiment Develop benchmarking protocols and toolkits to evaluate AI models
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/RDF knowledge graphs, SPARQL endpoints, and open benchmarking suites to guarantee FAIR, reusable research data Mine and link structure-property relationships from DFT, MD, phase-field, TEM/SEM, and
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