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1 Introduction: The Human Resource Information technology is transforming American and global society. The availability of deep information resources provides a fundamentally new capabil- ity for understanding, storing, developing, and integrating information. Informa- tion and communication tools in chemical science and technology have already provided an unprecedented capability for modeling molecular structures and pro- cesses, a capability that has contributed to fundamental new understanding as well as new technological products based on the physical and life sciences. Chemistry and chemical engineering are being transformed by the availabil- ity of information technology, modeling capabilities, and computational power. The chemical sciences in the twenty-first century will include information, com- putation, and communications capabilities as both assets and challenges. The as- sets are clear in terms of what we already can accomplish: we can model many systems with accuracy comparable to or exceeding that of experiment; we can rapidly and effectively extend theoretical conceptual development toward model- ing capabilities; and we can store, retrieve, integrate, and display information effectively and helpfully. The challenges come at several levels. Major exploration will be needed to develop new and better tools, educational techniques, computational and model- ing strategies, and integrative approaches. The exploration will create demands in two areas: chemical information technology and the people who will do the work. The two traditional components of the scientific method, observation and hypothesis, have led to a formidable array of experimental and theoretical tools. Since the end of World War II, computation and modeling has advanced to be- come the strong third component, one that can integrate experiment and theory with application. Advances in information technology (IT) in communications, 7

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8 INFORMATION AND COMMUNICATION modeling, and computing have substantially increased the capabilities of chem~s- try and chemical engineenng. Effectively harnessing new and future IT advances will present a great challenge for chemical science, but success will provide both contributions to fundamental knowledge and benefits to our society in health, welfare, and secunty. Looking to the future, we need to build upon these advances to enable com- putational discovery and computational design to become standard components of broad education and training goals in our society. In this way, the human re- sources will be available to create, as well as to realize and embrace, the capabili- ties, challenges, and opportunities provided by the chemical sciences through advanced information technology. Chemists and chemical engineers, and the processes and goods that they pro- duce, have probably the largest impact of any science/engineenng discipline on our economy and on our environment. The chemical industry employs over one million workers in the United States and indirectly generates an additional five million jobs; this business of chemistry contributes nearly $20 billion annually to federal, state, and local tax revenues.) Investment in chemical R&D is estimated to provide an annual return of 17% after taxes.2 Chemical manufacturing (includ- ing chemicals, allied products, petroleum, coal products, rubber, and plastics) produces 1.9% of the U.S. gross domestic product (GDP) and approximately 17% of the for the manufacturing sector.3 The chemical industry supplies nearly $1 out of every $10 of U.S. exports,4 and in 2002 its total exports of $82 billion ranked second among exporting sectors.5 It is therefore especially important that we, as a society, take steps to assure that the chemical enterprise maintain its cutting-edge capability in teaching, re- search, development, and production. It is also important that the chemical enter- pnse provide leadership in economic growth and environmental quality. All of these goals require increased capability for chemists and chemical engineers to utilize, efficiently and creatively, the capabilities offered by information technology. Advances in the chemical sciences enabled major achievements in medicine, life science, earth science, physics, engineenng, and environmental science. These advances in the productivity, quality of life, secunty, and economic vitality of our society flowed directly from the efforts of people who work in those fields. How iGuide to the Business of Chemistry, American Chemistry Council, Arlington, VA, 2002; http:// www. accnewsmedia. com/docs/300/292. pdf. 2Measuring Up: Research & Development Counts in the Chemical Industry, Council for Chemical Research, Washington, D.C., 2000; http://www.ccrhq.org/news/studyindex.html. 3U.S. Department of Commerce, Bureau of Economic Analysis, Industry Accounts Data, Gross domestic product by industry: http://www.bea.doc.gov/bea/dn2/gposhr.htm. 4U.S. Department of Commerce, Technology Administration: The Chemical Industry: http:// www. technology. gov/reports. him. 5Chemical & Engineering News 2003, 81(27), 64.

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INTRODUCTION: THE HUMAN RESOURCE 9 will we as a community utilize the remarkable capabilities provided by IT to teach, train, inspire, challenge, and reward not only the professionals within our discipline but also those in allied fields whose work depends on understanding and using concepts and ideas from the chemical sciences? This report is written by the committee that organized a workshop held in Washington, D.C., in October 2002, to address ways in which chemists and chemical engineers could focus their R&D efforts on the solution of problems related to computing and information technology. A series of speakers (Appendix E) presented lectures (Appendix D) on topics that covered different aspects of the problem, and they addressed issues in all areas of chemical science and engineer- ing. Considerable input for the report was also provided by a series of breakout sessions (Appendix G) in which all workshop attendees participated (Appendix F). These breakout sessions explored the ways in which chemists and chemical engineers already have contributed to solving computationally related problems, the technical challenges that they can help to overcome in the future, and the barriers that will have to be overcome for them to do so. The questions addressed in the four breakout sessions were: Discovery: What major discoveries or advances related to information and communications have been made in the chemical sciences during the last several decades? Interfaces: What are the major computing-related discoveries and chal- lenges at the interfaces between chemistry-chemical engineering and other disci- plines, including biology, environmental science, information science, materials science, and physics? Challenges: What are the information and communications grand chal- lenges in the chemical sciences and engineering? Infrastructure: What are the issues at the intersection of computing and communications with the chemical sciences for which there are structural chal- lenges and opportunities in teaching, research, equipment, codes and software, facilities, and personnel? The world of computing has grown at an extraordinary pace in the last half century.6 During the early stages, the impact of this growth was restricted to a small segment of the population, even within the technical community. But as the expanded power of computer technology made it possible to undertake signifi- cant new areas of research, the technical community began to embrace this new technology more broadly. Perhaps the seminal event in changing the culture was 6For example, "Moore's Law," originally stated as "The complexity for minimum component costs has increased at a rate of roughly a factor of two per year," Moore, G. E., Electronics 1965, 38 (8) 114-117. This has been restated as "Moore's Law, the doubling of transistors every couple of years"; (http://www. inter. com/research/silicon/mooreslaw.htm).

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10 INFORMATION AND COMMUNICATION the introduction of personal computers in the 1980s. By 1994 the number of U.S. households with personal computers had reached 24%,7 and this increased to 54% by 1999.8 For Japan, the analogous numbers are 12% in 1986, 49% in 1999, and 88% in 2002.9 The key to the future is the human resourceful Computers are extraordinarily powerful tools, but they do only what people tell them to do. There is a remark- able synergy between humans and computers, because high levels of human cre- ativity are needed to push the capabilities of computers in solving research prob- lems. At the same time, computers have enabled an astonishing increase in human creativity, allowing us to undertake problems that previously were far too com- plex or too time-consum~ng to even consider. Our technical future is strongly linked to our ability to take maximum advantage of the computer as a way of doing routine tasks more rapidly, beginning to undertake tasks that we could not do before, and facilitating the creativity of the human mind in ways that we have not yet imagined. Like so many other aspects of the information technology universe, the use of computational resources for addressing chemical systems has been growing rapidly. Advances in experiment and theory, the other two principal research and development modes in chemical science, have also developed rapidly. The ad- vances in the chemical sciences enabled by exponential growth of computational capability, data storage, and communication bandwidth are by far the most stnk- ing and profound change in the past two decades. This remarkable growth has been stressed elsewhere, i2 and is clearly stated by Jack Dongarra, one of the world's foremost experts in scientific computing, who has argued that ...the rising tide resulting from advances in information technology shows no respect for established order. Those who are unwilling to adapt in response to this profound movement not only lose access to the opportunities that the infor- 7National Telecommunications and Information Administration, Falling Through the Net, Toward Digital Inclusion, 2000, http://www.ntia.doc.gov/ntiahome/digitaldivide/. Arbitron, Pathfinder Study, 1999, New York, http://internet.arbitron.com/mainl.htm. 9http://www jinjapan.org/stat/stats/1OLIV43.html. iBevond Productivity: Information. Technology. Innovation. and Creativity. Mitchell. W. J.: ~ ~ ~ O ~ ~ Inouye, A. S.; Blumenthal, M. S., Eds. National Research Council, The National Academies Press, Washington, DC, 2003. Revolutionizing Science and Engineering through Cyber-infrastructure, Report of the National Science Foundation Blue-Ribbon Advisory Panel on Cyberinfrastructure, Alliance for Community Technology, Ann Arbor, MI, 2003 (the Atkins committee report); http://www.communitytechnology. org/nsf ci_report/. i2Science and Engineering Infrastructure for the 21st Century: The role of the National Science Foundation, National Science Board, Arlington, VA, 2003; This report lists as one of its key recom- mendations to "Develop and deploy an advanced cyberinfrastructure to enable new S&E in the 21st century."

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INTRODUCTION: THE HUMAN RESOURCE mation technology revolution is creating, they risk being rendered obsolete by smarter, more agile or more daring competitors.~3 11 At the current rate of change, communications and computing capabilities will increase tenfold every five years. Such rapid increase of capability means that some problems that are unsolvable today will be straightforward in five years. The societal implications are powerful. To deal with these assets, opportunities, and challenges will require both an awareness of the promise and a commitment of financial and human resources to take advantage of the truly revolutionary advances that information technology offers to the world of chemical science. i3See T. Dunning, Appendix D.