CRIF:CRF Structure-Adaptive Materials Prediction (SAMP)

乔治梅森大学的Estela Blaisten-Barojas和Iosif Vaisman在网络基础设施和研究设施计划下得到了NSF化学部的支持。 该项目将开发智能数据挖掘工具和材料设计策略，使用国家标准与技术研究所的晶体学和材料属性数据源作为初始测试平台。 这种充分验证的实验数据的网络智能连接将导致可以反馈到数据源的相关性和模式，具有以下目标：1）开发合理的网络设计，用于确定无机材料结构化学信息中数据等效性的性质和类型;（2）建立一个可视化的门户网站，加强对结构化学数据的智能组织相关性的使用，以预测新材料;（3）开发一个基于Web的教学系统; 4）增强和改进可访问性和查询工具; 5）用一个在数据库之间传递全局验证相关性的系统来取代化学科学中传统的点对点查询系统。化学科学中的一些群体将受益于这个基于Web的智能系统来查询数据库：固态合成实验者、理论化学建模者和模拟者、化学教育者和仪器制造者。 此外，这一网络系统将在几门化学入门课程中进行部署和测试。 其他的教育活动将包括：1）由化学本科生开发的一系列项目，并将其纳入智能系统，以搜索和发现无机材料的结构知识; 2）组织研究生小组，在两个本科生暑期研讨会的课程中介绍他们的研究生项目（包含基于Web的系统）。

Estela Blaisten-Barojas and Iosif Vaisman of George Mason University are supported by the NSF Division of Chemistry under the Cyberinfrastructure and Research Facilities Program. This project will develop intelligent data mining tools and materials design strategies using the National Institute for Standards and Technology crystallographic and materials property data sources as an initial testbed. This cyber-intelligent connection of well-validated experimental data will lead to correlations and patterns that can be fed back to the data source with the following objectives: 1) to develop a rational cyber-design for determining the nature and types of data equivalencies in the structural chemical information of inorganic materials; 2) to open a visual portal enhancing the use of intelligently organized correlations of structural chemical data for predicting new materials; 3) to develop a Web-based learning system for educational purposes; 4) to enhance and improve accessibility and query tools; and 5) to replace legacy point-to-point query systems in the chemical sciences by a system conveying global validated correlations across databases.Several communities in the chemical sciences will benefit from this Web-based intelligent system to query databases: solid-state synthetic experimentalists, theoretical chemical modelers and simulators, chemical educators, and instrument builders. In addition, this cyber-system will be deployed and tested in several introductory chemistry courses. Additional educational activities will include: 1) a battery of projects to be developed by chemistry undergraduates and incorporated into the intelligent system in order to search and discover structural knowledge of inorganic materials; and 2) the organization of groups of graduate students presenting their graduate projects (containing pieces of the Web-based system) in courses of the two summer workshops for undergraduates.