{"title":"Predicting unknown binary compounds from the view of complex network","authors":"Guoyong Mao, Runzhan Liu, Ning Zhang","doi":"10.1007/s10698-022-09457-4","DOIUrl":null,"url":null,"abstract":"<div><p>Consider chemical elements as a system, we create an undirected chemical network with 99 elements and 1916 edges from <i>Chemspider</i>, a website that provide search engines to collect compounds. Using this network and the network that we used in our previous work with 97 elements and 2198 edges, we found that <i>RootedPageRank</i>, a link prediction tool in complex network, can be used to predict potential binary compounds, because the changing trend of <i>PageRank</i> probability of each element in these networks all follow the periodic law, despite of the difference of scale of these networks. The accuracy test indicates that at least 7 among top 10 predicted compoundss in one network can be verified using the compoundss in the other network or in other chemical database, proving that this method can be used to provide guidance in finding potential binary compounds, suggesting that we can study chemical properties from the view of complex network.</p></div>","PeriodicalId":568,"journal":{"name":"Foundations of Chemistry","volume":null,"pages":null},"PeriodicalIF":1.8000,"publicationDate":"2022-12-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"2","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Foundations of Chemistry","FirstCategoryId":"92","ListUrlMain":"https://link.springer.com/article/10.1007/s10698-022-09457-4","RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q1","JCRName":"HISTORY & PHILOSOPHY OF SCIENCE","Score":null,"Total":0}
引用次数: 2
Abstract
Consider chemical elements as a system, we create an undirected chemical network with 99 elements and 1916 edges from Chemspider, a website that provide search engines to collect compounds. Using this network and the network that we used in our previous work with 97 elements and 2198 edges, we found that RootedPageRank, a link prediction tool in complex network, can be used to predict potential binary compounds, because the changing trend of PageRank probability of each element in these networks all follow the periodic law, despite of the difference of scale of these networks. The accuracy test indicates that at least 7 among top 10 predicted compoundss in one network can be verified using the compoundss in the other network or in other chemical database, proving that this method can be used to provide guidance in finding potential binary compounds, suggesting that we can study chemical properties from the view of complex network.
期刊介绍：
Foundations of Chemistry is an international journal which seeks to provide an interdisciplinary forum where chemists, biochemists, philosophers, historians, educators and sociologists with an interest in foundational issues can discuss conceptual and fundamental issues which relate to the `central science'' of chemistry. Such issues include the autonomous role of chemistry between physics and biology and the question of the reduction of chemistry to quantum mechanics. The journal will publish peer-reviewed academic articles on a wide range of subdisciplines, among others: chemical models, chemical language, metaphors, and theoretical terms; chemical evolution and artificial self-replication; industrial application, environmental concern, and the social and ethical aspects of chemistry''s professionalism; the nature of modeling and the role of instrumentation in chemistry; institutional studies and the nature of explanation in the chemical sciences; theoretical chemistry, molecular structure and chaos; the issue of realism; molecular biology, bio-inorganic chemistry; historical studies on ancient chemistry, medieval chemistry and alchemy; philosophical and historical articles; and material of a didactic nature relating to all topics in the chemical sciences. Foundations of Chemistry plans to feature special issues devoted to particular themes, and will contain book reviews and discussion notes. Audience: chemists, biochemists, philosophers, historians, chemical educators, sociologists, and other scientists with an interest in the foundational issues of science.
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