High-efficient ab initio Bayesian active learning method and applications in prediction of two-dimensional functional materials.
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DOI: 10.1039/d1nr03886a
Abstract: Beyond the conventional trial-and-error method, machine learning offers a great opportunity to accelerate the discovery of functional materials, but still often suffers from difficulties such as limited materials data and the unbalanced distribution of target… read more here.
Keywords: initio bayesian; learning method; functional materials; active learning ... See more keywords