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1.
The idea of popularity/abundance of chemical compounds is widely used in non-target chemical analysis involving environmental studies. To have a clear quantitative basis for this idea, frequency distributions of chemical compounds over indicators of their popularity/abundance are obtained and discussed. Popularity indicators are the number of information sources, the number of chemical vendors, counts of data records, and other variables assessed from two large databases, namely ChemSpider and PubChem. Distributions are approximated by power functions, special cases of Zipf distributions, which are characteristic of the results of human/social activity. Relatively small group of the most popular compounds has been denoted, conventionally accounting for a few percent (several million) of compounds. These compounds are most often explored in scientific research and are practically used. Accordingly, popular compounds have been taken into account as first analyte candidates for identification in non-target analysis.  相似文献   
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计算机辅助的化学结构搜索在化学信息学中地位十分重要,本文设计了一套高性能的化学结构和化学数据搜索系统,称为DCAIKU.DCAIKU基于CouchDB无模式数据库和ElasticSearch基础架构构建,通过将结构相似性搜索变换为文字搜索实现了高性能和高灵活性的检索引擎:在满足化学信息存储的高灵活性条件下,仍然可以做到低延迟和高准确性,同时拥有良好的伸缩性,可以大规模并行化和集群化.  相似文献   
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Abstract

Due to the high rate of data production and the need of researchers to have rapid access to new data, public databases have become the major medium through which genome mapping and sequencing data as well as macromolecular structural data are published. There are now more than 250 databases of biomolecular, structural, genetic, or phenotypic data, many of which are doubling in size annually. These databases, many of which were created and are maintained by experimentalists for their own research use, provide valuable collections of organized, validated data. However, the very number and diversity of databases now make efficient data resource discovery as important as effective data resource use. Existing autonomous biological databases contain related data which are more valuable when interconnected than when isolated. Political and scientific realities dictate that these databases will be built by different teams, in different locations, for different purposes, and using different data models and supporting DBMSs. As a consequence, connecting the related data they contain is not straightforward. Experience with existing biological databases indicates that it is possible to form useful queries across these databases, but that doing so usually requires expertise in the semantic structure of each source database. Advancing to the next level of integration among biological information resources poses significant technical and sociological challenges.  相似文献   
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Counting parameters has become customary in the density functional theory community as a way to infer the transferability of popular approximations to the exchange‐correlation functionals. Recent work in data science, however, has demonstrated that the number of parameters of a fitted model is not related to the complexity of the model itself, nor to its eventual overfitting. Using similar arguments, here, we show that it is possible to represent every modern exchange‐correlation functional approximations using just one single parameter. This procedure proves the futility of the number of parameters as a measure of transferability. To counteract this shortcoming, we introduce and analyze the performance of three statistical criteria for the evaluation of the transferability of exchange‐correlation functionals. The three criteria are called Akaike information criterion, Vapnik‐Chervonenkis criterion, and cross‐validation criterion and are used in a preliminary assessment to rank 60 exchange‐correlation functional approximations using the ASCDB database of chemical data.  相似文献   
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Though inconsistency management in databases and AI has been studied extensively for years, it does not allow the user to specify how he wants to resolve inconsistencies. In real-world applications, users may want to manage or resolve inconsistencies based not only on the data, but their own knowledge of the risks involved in decision making based on faulty data. Each user should be empowered to use reasonable policies to deal with his data and his mission needs. In this paper, we start by providing an axiomatic definition of inconsistency management policies (IMPs) that puts this power in the hands of users. Any function satisfying these axioms is an IMP. We then define three broad families of IMPs, and derive several results that show (i) how these policies relate to postulates for the revision of belief bases and to recent research in the area of consistent query answering, and (ii) how they interact with standard relational algebra operators. Finally, we present several approaches to efficiently implement an IMP-based framework.  相似文献   
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图论、最优化理论显然在蛋白质结构的研究中大有用场. 首先, 调查/回顾了研究蛋白质结构的所有图论模型. 其后, 建立了一个图论模型: 让蛋白质的侧链来作为图的顶点, 应用图论的诸如团、 $k$-团、 社群、 枢纽、聚类等概念来建立图的边. 然后, 应用数学最优化的现代摩登数据挖掘算法/方法来分析水牛普里昂蛋白结构的大数据. 成功与令人耳目一新的数值结果将展示给朋友们.  相似文献   
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1 Introduction  Knowledgediscoveryindatabases (KDD)isconcernedwithextractingusefulinformationfromdatabases.Thetermdatamininghashistoricallybeenusedinthedatabasecommunityandinstatistics (ofteninthelatterwithnegativeconnotationstoindicateimproperdataanaly…  相似文献   
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Intelligent design of chemical-process equipment requires accurate thermophysical property values for pure components and mixtures including solutions. Databases used by practicing engineers should include the best numbers available and estimated uncertainties of these numbers. Many important property values have not been measured and must be estimated. Care should be exercised in selecting the estimation method. Property values that are a function of temperature, pressure, and/or composition can be correlated using appropriate equations. Such equations and the number of adjustable parameters in these equations should be selected with care. Examples of determining uncertainties, estimation techniques used, and correlating equations are given.  相似文献   
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