Illuminating Elite Patches of Chemical Space
2020-07-06T06:06:43Z (GMT) by
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 [Jensen, Chem. Sci., 2019, 12, 3567-3572] of a traditional genetic algorithm for molecular optimisation, and influenced by state-of-the-art concepts from soft robot design [Mouret et al., IEEE Trans. Evolut. Comput., 2016, 22, 623-630], 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.