We present a deterministic optimization procedure of molecular properties that ensures diverse coverage of the given chemical compound search space. Diversity is ensured by enriching the set of computed molecules by candidates which maximize the distance to the given set. Each new such point becomes the starting point for a (constrained) optimization as introduced by J. M. Elward and B. C. Rinderspacher, Phys. Chem. Chem. Phys., 2015, 17, 24322–24335. We demonstrate the capabilities on the design of electrochromic chromophores in a search space of 5184 molecules. The enriched optimizations utilizing a dynamic reordering of the search space found the global optima in all studied problems.

中文翻译：

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约束条件下分子特性的丰富优化：电致变色示例†

我们提出了分子性质的确定性优化程序，该程序确保了给定化合物搜索空间的多样化覆盖。通过使候选分子富集计算分子的集合来确保多样性，该候选分子最大程度地增加了与给定集合的距离。每个新的此类点都成为JM Elward和BC Rinderspacher，Phys引入的（受限）优化的起点。化学 化学 物理 ，2015年，17，24322-24335。我们展示了在5184个分子的搜索空间中设计电致变色生色团的能力。利用搜索空间的动态重新排序的丰富优化在所有研究的问题中都发现了全局最优。