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Showing 1 to 2 of 2 for “"Data-driven Inference"”.

  1. Multifidelity Methods for Design of Transition MetalComplexes

    … for materials design that exploit insights from data-driven surrogate models together with first-principles simulations. A framework for data-driven inference of the quantum properties of TM complexes is developed, using artificial neural networks (ANNs) and graph-based molecular representations …

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