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Illuminating elite patches of chemical space.

ABSTRACT: In the past few years, there has been considerable activity in both academic and industrial research to develop innovative machine learning approaches to locate novel, high-performing molecules in chemical space. Here we describe a new and fundamentally different type of approach that provides a holistic overview of how high-performing molecules are distributed throughout a search space. Based on an open-source, graph-based implementation [J. H. Jensen, Chem. Sci., 2019, 10, 3567-3572] of a traditional genetic algorithm for molecular optimisation, and influenced by state-of-the-art concepts from soft robot design [J. B. Mouret and J. Clune, Proceedings of the Artificial Life Conference, 2012, pp. 593-594], we provide an algorithm that (i) produces a large diversity of high-performing, yet qualitatively different molecules, (ii) illuminates the distribution of optimal solutions, and (iii) improves search efficiency compared to both machine learning and traditional genetic algorithm approaches.

SUBMITTER: Verhellen J

PROVIDER: S-EPMC8162856 | biostudies-literature | 2020 Sep

REPOSITORIES: biostudies-literature

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Illuminating elite patches of chemical space.

Verhellen Jonas J Van den Abeele Jeriek J

Chemical science 20200917 42

In the past few years, there has been considerable activity in both academic and industrial research to develop innovative machine learning approaches to locate novel, high-performing molecules in chemical space. Here we describe a new and fundamentally different type of approach that provides a holistic overview of how high-performing molecules are distributed throughout a search space. Based on an open-source, graph-based implementation [J. H. Jensen, <i>Chem. Sci.</i>, 2019, <b>10</b>, 3567-3 ...[more]

PMID: 34094392

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