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    Multifidelity Methods for Design of Transition MetalComplexes by Janet, Jon Paul

    Published 2024
    “…The application of these methods to virtual design problems is demonstrated with two case studies: 1) identifying spin crossover complexes from a design space of thousands using an evolutionary strategy and 2) probabilistic, multiobjective optimization of redox couples over a 3 million-complex space. …”
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    Thesis