Ensuring that computationally designed molecules are chemically reasonable is at best cumbersome. We present a molecule correction algorithm that morphs invalid molecular graphs into structurally related valid analogs. The algorithm is implemented as a tree search, guided by a set of policies to minimize its cost. We showcase how the algorithm can be applied to molecular design, either as a post-processing step or as an integral part of molecule generators.

Graphical abstract

中文翻译：

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分子自动校正，促进分子设计

确保计算设计的分子在化学上合理是最麻烦的。我们提出了一种分子校正算法，可将无效的分子图转变为结构相关的有效类似物。该算法以树搜索的形式实现，由一组策略引导以最小化其成本。我们展示了如何将该算法应用于分子设计，无论是作为后处理步骤还是作为分子生成器的组成部分。

图形概要