Adaptive pruning for increased robustness and reduced computational overhead ...

<p>Gaussian process (GP) regression provides a strategy for accelerating saddle point searches on high-dimensional energy surfaces by reducing the number of times the...

高斯过程（Gaussian process, GP）回归提供了一种策略，可通过降低……的次数，加速高维能量曲面上的鞍点搜索。