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Issue 23, 2020
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Pushing property limits in materials discovery via boundless objective-free exploration

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Abstract

Materials chemists develop chemical compounds to meet often conflicting demands of industrial applications. This process may not be properly modeled by black-box optimization because the target property is not well defined in some cases. 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. Unlike other objective-free exploration methods, a boundary for the materials properties is not needed; hence, BLOX is suitable for open-ended scientific endeavors. We demonstrate the effectiveness of BLOX by finding light-absorbing molecules from a drug database. 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. Using absorption spectroscopy, we experimentally verified that eight compounds identified as outstanding exhibit the expected optical properties. Our results show that BLOX is useful for chemical repurposing, and we expect this search method to have numerous applications in various scientific disciplines.

Graphical abstract: Pushing property limits in materials discovery via boundless objective-free exploration

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Supplementary files

Article information


Submitted
19 Feb 2020
Accepted
04 May 2020
First published
28 May 2020

This article is Open Access
All publication charges for this article have been paid for by the Royal Society of Chemistry

Chem. Sci., 2020,11, 5959-5968
Article type
Edge Article

Pushing property limits in materials discovery via boundless objective-free exploration

K. Terayama, M. Sumita, R. Tamura, D. T. Payne, M. K. Chahal, S. Ishihara and K. Tsuda, Chem. Sci., 2020, 11, 5959
DOI: 10.1039/D0SC00982B

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