{"title":"利用 D 波量子退火器的黑盒优化技术探索新型化学材料","authors":"Mikiya Doi, Yoshihiro Nakao, Takuro Tanaka, Masami Sako, Masayuki Ohzeki","doi":"10.3389/fcomp.2023.1286226","DOIUrl":null,"url":null,"abstract":"In materials informatics, searching for chemical materials with desired properties is challenging due to the vastness of the chemical space. Moreover, the high cost of evaluating properties necessitates a search with a few clues. In practice, there is also a demand for proposing compositions that are easily synthesizable. In the real world, such as in the exploration of chemical materials, it is common to encounter problems targeting black-box objective functions where formalizing the objective function in explicit form is challenging, and the evaluation cost is high. In recent research, a Bayesian optimization method has been proposed to formulate the quadratic unconstrained binary optimization (QUBO) problem as a surrogate model for black-box objective functions with discrete variables. Regarding this method, studies have been conducted using the D-Wave quantum annealer to optimize the acquisition function, which is based on the surrogate model and determines the next exploration point for the black-box objective function. In this paper, we address optimizing a black-box objective function containing discrete variables in the context of actual chemical material exploration. In this optimization problem, we demonstrate results obtaining parameters of the acquisition function by sampling from a probability distribution with variance can explore the solution space more extensively than in the case of no variance. As a result, we found combinations of substituents in compositions with the desired properties, which could only be discovered when we set an appropriate variance.","PeriodicalId":52823,"journal":{"name":"Frontiers in Computer Science","volume":null,"pages":null},"PeriodicalIF":2.4000,"publicationDate":"2023-12-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Exploration of new chemical materials using black-box optimization with the D-wave quantum annealer\",\"authors\":\"Mikiya Doi, Yoshihiro Nakao, Takuro Tanaka, Masami Sako, Masayuki Ohzeki\",\"doi\":\"10.3389/fcomp.2023.1286226\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"In materials informatics, searching for chemical materials with desired properties is challenging due to the vastness of the chemical space. Moreover, the high cost of evaluating properties necessitates a search with a few clues. In practice, there is also a demand for proposing compositions that are easily synthesizable. In the real world, such as in the exploration of chemical materials, it is common to encounter problems targeting black-box objective functions where formalizing the objective function in explicit form is challenging, and the evaluation cost is high. In recent research, a Bayesian optimization method has been proposed to formulate the quadratic unconstrained binary optimization (QUBO) problem as a surrogate model for black-box objective functions with discrete variables. Regarding this method, studies have been conducted using the D-Wave quantum annealer to optimize the acquisition function, which is based on the surrogate model and determines the next exploration point for the black-box objective function. In this paper, we address optimizing a black-box objective function containing discrete variables in the context of actual chemical material exploration. In this optimization problem, we demonstrate results obtaining parameters of the acquisition function by sampling from a probability distribution with variance can explore the solution space more extensively than in the case of no variance. As a result, we found combinations of substituents in compositions with the desired properties, which could only be discovered when we set an appropriate variance.\",\"PeriodicalId\":52823,\"journal\":{\"name\":\"Frontiers in Computer Science\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":2.4000,\"publicationDate\":\"2023-12-12\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Frontiers in Computer Science\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.3389/fcomp.2023.1286226\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q3\",\"JCRName\":\"COMPUTER SCIENCE, INTERDISCIPLINARY APPLICATIONS\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Frontiers in Computer Science","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.3389/fcomp.2023.1286226","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"COMPUTER SCIENCE, INTERDISCIPLINARY APPLICATIONS","Score":null,"Total":0}
Exploration of new chemical materials using black-box optimization with the D-wave quantum annealer
In materials informatics, searching for chemical materials with desired properties is challenging due to the vastness of the chemical space. Moreover, the high cost of evaluating properties necessitates a search with a few clues. In practice, there is also a demand for proposing compositions that are easily synthesizable. In the real world, such as in the exploration of chemical materials, it is common to encounter problems targeting black-box objective functions where formalizing the objective function in explicit form is challenging, and the evaluation cost is high. In recent research, a Bayesian optimization method has been proposed to formulate the quadratic unconstrained binary optimization (QUBO) problem as a surrogate model for black-box objective functions with discrete variables. Regarding this method, studies have been conducted using the D-Wave quantum annealer to optimize the acquisition function, which is based on the surrogate model and determines the next exploration point for the black-box objective function. In this paper, we address optimizing a black-box objective function containing discrete variables in the context of actual chemical material exploration. In this optimization problem, we demonstrate results obtaining parameters of the acquisition function by sampling from a probability distribution with variance can explore the solution space more extensively than in the case of no variance. As a result, we found combinations of substituents in compositions with the desired properties, which could only be discovered when we set an appropriate variance.