In recent years, automated reaction path search methods have established the concept of a reaction route network. The Reaction Space Projector (ReSPer) visualizes the potential energy hypersurface into a lower-dimensional subspace using principal coordinates. The main time-consuming process in ReSPer is calculating the structural distance matrix, making it impractical for complex organic reaction route networks. We implemented the Alternate Optimization (AO) algorithm, one of the combinatorial optimizations, in ReSPer to reduce computational costs. Evaluations using gold clusters and the Au5 several reaction route networks showed that ReSPer-AO accurately computes distances with lower computational costs. Applying ReSPer-AO to the C5H8O reaction route network clarified dynamic conformation changes in its potential energy landscape. The ReSPer-AO method enables analysis of chemical reactions and dynamic conformations in a low-dimensional reaction space that accurately represents hydrocarbon reaction route networks.

中文翻译：

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使用组合优化加速反应空间投影仪分析：应用于有机化学反应。


近年来，自动化反应路径搜索方法建立了反应路线网络的概念。反应空间投影仪 （ReSPer） 使用主坐标将势能超表面可视化为低维子空间。ReSPer 中主要耗时的过程是计算结构距离矩阵，这对于复杂的有机反应路线网络来说是不切实际的。我们在 ReSPer 中实现了替代优化 （AO） 算法，这是组合优化之一，以降低计算成本。使用金簇和 Au5 几个反应路线网络的评估表明，ReSPer-AO 以较低的计算成本准确计算距离。将 ReSPer-AO 应用于 C5H8O 反应路线网络阐明了其势能景观中的动态构象变化。ReSPer-AO 方法能够在准确表示烃类反应路线网络的低维反应空间中分析化学反应和动态构象。