从复杂网络的角度预测未知二元化合物

IF 1.8 3区 化学 Q1 HISTORY & PHILOSOPHY OF SCIENCE Foundations of Chemistry Pub Date : 2022-12-16 DOI:10.1007/s10698-022-09457-4
Guoyong Mao, Runzhan Liu, Ning Zhang
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引用次数: 2

摘要

将化学元素视为一个系统,我们从Chemspider(一个提供收集化合物的搜索引擎的网站)创建了一个包含99个元素和1916条边的无向化学网络。利用该网络和我们之前使用的具有97个元素和2198条边的网络,我们发现复杂网络中的链接预测工具RootedPageRank可以用于预测潜在的二元化合物,因为尽管这些网络的规模不同,但这些网络中每个元素的PageRank概率的变化趋势都遵循周期性规律。准确度测试表明,在一个网络中预测的前10个化合物中,至少有7个可以用另一个网络或其他化学数据库中的化合物进行验证,证明该方法可以为寻找潜在的二元化合物提供指导,这表明我们可以从复杂网络的角度研究化学性质。
本文章由计算机程序翻译,如有差异,请以英文原文为准。

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Predicting unknown binary compounds from the view of complex network

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.

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来源期刊
Foundations of Chemistry
Foundations of Chemistry HISTORY & PHILOSOPHY OF SCIENCE-
自引率
22.20%
发文量
35
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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