most citedRobust and efficient calculation of activation energy by automated path search and density functional theory

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stat.ML2019

Active learning for enumerating local minima based on Gaussian process derivatives

Yu Inatsu, Daisuke Sugita, Kazuaki Toyoura +1

We study active learning (AL) based on Gaussian Processes (GPs) for efficiently enumerating all of the local minimum solutions of a black-box function. This problem is challenging…