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

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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.