Modern computational chemistry has reached a stage at which massive exploration into chemical reaction space with unprecedented resolution with respect to the number of potentially relevant molecular structures has become possible. Various algorithmic advances have shown that such structural screenings must and can be automated and routinely carried out. This will replace the standard approach of manually studying a selected and restricted number of molecular structures for a chemical mechanism. The complexity of the task has led to many different approaches. However, all of them address the same general target, namely to produce a complete atomistic picture of the kinetics of a chemical process. It is the purpose of this overview to categorize the problems that should be targeted and to identify the principal components and challenges of automated exploration machines so that the various existing approaches and future developments can be compared based on well-defined conceptual principles.

中文翻译：

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化学反应网络的探索。

现代计算化学已经达到了一个阶段，可以对化学反应空间进行大规模探索，就潜在相关分子结构的数量而言，该领域具有前所未有的分辨率。各种算法的进步表明，这种结构筛选必须而且可以自动化并常规地进行。这将取代为化学机理手动研究选定数量有限的分子结构的标准方法。任务的复杂性导致了许多不同的方法。但是，它们都针对相同的总体目标，即产生化学过程动力学的完整原子图。