分子自动校正，方便分子设计。

IF 4.3 3区材料科学 Q1 ENGINEERING, ELECTRICAL & ELECTRONIC ACS Applied Electronic Materials Pub Date : 2024-02-16 DOI:10.1007/s10822-024-00549-1

Alan Kerstjens, Hans De Winter

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摘要

要确保计算设计的分子在化学上是合理的，充其量只是一件麻烦事。我们提出了一种分子修正算法，可将无效分子图变形为结构相关的有效类似物。该算法以树形搜索的方式实现，由一系列策略指导，以最大限度地降低成本。我们展示了该算法如何应用于分子设计，既可以作为后处理步骤，也可以作为分子生成器的组成部分。

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Molecule auto-correction to facilitate molecular design

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.