![]() ![]() ![]() ![]() If some materials are plotted in the space that is spanned by their various properties (property space), a distribution trend can be observed. Important properties for the discovery or design of novel functional materials are often either correlated or conflicting. ![]() Our results show that BLOX is useful for chemical repurposing, and we expect this search method to have numerous applications in various scientific disciplines. Using absorption spectroscopy, we experimentally verified that eight compounds identified as outstanding exhibit the expected optical properties. Our goal is to minimize the number of density functional theory calculations required to discover out-of-trend compounds in the intensity–wavelength property space. We demonstrate the effectiveness of BLOX by finding light-absorbing molecules from a drug database. Unlike other objective-free exploration methods, a boundary for the materials properties is not needed hence, BLOX is suitable for open-ended scientific endeavors. Herein, we propose a new algorithm for automated materials discovery called BoundLess Objective-free eXploration (BLOX) that uses a novel criterion based on kernel-based Stein discrepancy in the property space. This process may not be properly modeled by black-box optimization because the target property is not well defined in some cases. Materials chemists develop chemical compounds to meet often conflicting demands of industrial applications. ![]()
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