Workshop Report - Introduction

     The emergence of computer-enabling technologies in the late 20th century has transformed the way science is practiced in the U.S. and around the world. Science researchers and educators now take advantage of electronic literature databases and virtual classrooms, and have benefited from a sustained growth in all areas of low- mid-, and high-performance computing hardware. So profound has been the change that the use of information, computational and communication technologies is now an accepted part of the research infrastructure we expect to maintain and grow in the 21st century.

     Cyberinfrastructure needs in each area of science will be different depending on the discipline. The chemistry community encompasses researchers in a broad range of subdisciplines including the core chemical sciences, interdisciplinary activities at the interfaces of biology, geosciences, materials, physics and engineering, and through the interplay of computational modeling and prediction with experimental chemistry. It is probably not surprising that, given the unifying chemistry theme, the subdisciplines share common hardware needs, experience similar algorithmic bottlenecks, and face similar information-technology issues. At the same time, each subdiscipline of chemistry has its own unique cyberinfrastructure problems that are inhibiting scientific advances or education and training in that area. Finally, the next generation of grand-challenge chemistries could help to define and anticipate cyberinfrastructure bottlenecks in advancing those emerging areas in the chemical sciences.

     The NSF-sponsored workshop was organized around chemical sciences drivers, with a primary purpose to determine how cyberinfrastructure solutions can enable chemical science research and education, and how best to educate and train our future workforce to use and benefit from cyberinfrastructure advances. Having both identified common cyberinfrastructure solutions for the chemistry community as a whole, and discerned distinct needs of the chemical sciences drivers, we offer the following recommendations on cyberinfrastructure solutions identified and discussed during the two days of the workshop.

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