CDI Type II: Bridging the Computational Semantic Gap: A Demand-Driven Framework for Portal-Based Chemistry, Astronomy and Neurobiology

我们提出了一个新的框架来提高化学、天文学和神经生物学领域的科学计算研究的质量。我们用需求驱动的、基于门户的在线知识系统进行类比，比如谷歌搜索、Wolfram|Alpha、Expedia和Orbitz。例如，最近的旅行者严重依赖旅行社，他们操纵复杂的航班数据库和预订协议。如今，客户可以使用简单的在线界面通过网络进行搜索和预订，而不需要任何专业知识，如酒店物流或机场代码。最大的优势之一是自主探索信息空间的自由，潜在地发现更多的旅行选择，增加整体竞争和结果质量。在我们的类比中，应用科学家是旅行者，计算机专家是旅行社。科学计算是公认的科学发现的第三支柱，与传统实验和纸笔理论并驾齐驱。然而，尽管在世界级高性能计算(HPC)设施上进行了大量投资，但它往往仅限于掌握使用复杂软件工具和硬件知识的一批专家。缺乏这些计算机技能的成功科学家面临着一个语义鸿沟，阻碍了他们的潜力。我们的终极愿景是，在基于门户的在线服务的成功启发下，将这些宝贵的HPC资源的开发民主化给更广泛的应用科学家，这些在线服务在不牺牲功能的情况下抽象出计算机平台的技术细节。我们的系统将提供对HPC硬件上的模拟和数据处理包的访问，并促进复杂数据集的成像和可视化。此外，以Wolfram|Alpha方法为基础的自然语言界面和专家系统将有助于指导对结果进行富有成效的查询和解释。选定的驱动因素是：(1)数千个分子的量子化学模拟，包括寻找先进材料；(2)来自射电望远镜的海量宇宙学数据成像；(3)计算神经生物学中高分辨率电子显微镜脑图像的分析。我们预计这项工作不仅在许多基础研究领域，而且在教育领域都将产生广泛影响。该项目将被整合到哈佛大学及其延伸学校提供的课程中，并将通过该大学现有的机制，向少数族裔和弱势群体提供服务。门户形式，加上历史成果的在线数据库，自然能够传播研究产品，并为培训活动和讲习班提供了一个理想的平台。

We propose a new framework to enhance the quality of scientific computational research in the fields of chemistry, astronomy, and neurobiology. We make an analogy with demand-driven, portal-based online knowledge systems, such as Google Search, Wolfram|Alpha, Expedia and Orbitz. For example, travelers in the recent past relied heavily on travel agents who manipulated complicated flight databases and booking protocols. Nowadays customers can perform searches and make reservations on their own via the web using a simple online interface without any specialized knowledge such as hotel logistics or airport codes. One of the greatest advantages is the freedom to explore the information space autonomously, potentially finding many more travel options, increasing overall competition and quality of results.In our analogy, the application scientist is the traveler and the computer expert is the travel agent. Scientific computation is an accepted third pillar of scientific discovery, alongside traditional experiment and pen-and-paper theory. However, it is very often restricted to a cadre of specialists who have mastered the knowledge of utilizing complicated software tools and hardware, despite massive investment in world-class high-performance computing (HPC) facilities. Successful scientists who lack these computer skills face a semantic gap impeding their potential. Our ultimate vision is to democratize the exploitation of these valuable HPC resources to a broader range of application scientists, inspired by the success of portal-based online services which abstract-away the technical details of a computer platform without sacrificing functionality. Our system will provide access to simulation and data-processing packages on HPC hardware, and facilitate the imaging and visualization of complex data sets. Moreover, a natural-language interface and expert system, based around the Wolfram|Alpha approach, will help to guide productive inquiry and interpretation of results. The selected drivers are: (1) quantum chemistry simulation of thousands of molecules, including the search for advanced materials; (2) imaging massive cosmological datasets from radio telescopes; (3) analysis of high-resolution electron microscope brain images in computational neurobiology.We envisage a broad impact of the work not only in many areas of fundamental research, but also in education. The program will be integrated into courses offered at Harvard and its Extension School, and outreach to minorities and the underprivileged will be accomplished through established mechanisms at the University. The portal format, coupled with an online database of historical results, naturally enables dissemination of research products and offers an ideal platform for training events and workshops.