Workshop: Framing the Role of Big Data and Modern Data Science in Chemistry

该奖项由化学学部颁发，支持2017年4月18日至19日在弗吉尼亚州阿灵顿举行的“CHE研讨会：构建大数据和现代数据科学在化学中的作用”。教授。分别来自纽约州立大学布法罗分校、范德比尔特大学和爱荷华州立大学的Johannes Hachmann、John McLean和Theresa Windus组建了一个团队，探讨大数据研究和现代数据科学在化学领域的潜力。讲习班汇集了大约45名化学科学领域的领导者，他们在该领域的发展方面具有专门知识。研讨会的目标是引领关于数据驱动研究的广泛讨论，以及使之成为可能的工具。研讨会的长期目标是塑造这一新兴领域，并帮助开创化学发现过程的根本转变。这些目标与NSF 17-036号关于化学数据驱动发现科学的致同事信（Dear Colleague Letter on Data- driven Discovery Science in Chemistry, D3SC）中表达的想法和需求非常一致，这反映了“利用数据革命”的需求，被认为是“未来NSF投资的十大理念”之一。大数据和现代数据科学的应用创造了新的工具，有望改变化学的发现和设计过程，从而提高我们的创新能力。除了深远的技术影响外，这一发展还有望在资源和时间方面大大增加公共和私人投资的回报。

This award from the Division of Chemistry supports "CHE Workshop: Framing the Role of Big Data and Modern Data Science in Chemistry", held April 18-19, 2017 in Arlington, Virginia. Profs. Johannes Hachmann, John McLean, and Theresa Windus of SUNY Buffalo, Vanderbilt and Iowa State University respectively, have assembled a team to address the potential of big data research and modern data science in the field of chemistry. The workshop brings together a diverse group of approximately 45 leaders in the chemical sciences who have expertise in the development of this field. The goals of the workshop are to spearhead a broad discussion about data-driven research, and the tools to enable it. The long-term objectives of the workshop are to shape this emerging field, and to help pioneer a fundamental transformation of the discovery process in chemistry. These goals are well aligned with ideas and needs expressed in the Dear Colleague Letter on Data-Driven Discovery Science in Chemistry (D3SC), NSF 17-036, which is reflective of the "Harnessing the Data Revolution" need, recognized as one of the "10 Big Ideas for Future NSF Investment". The application of big data and modern data science creates new tools that promise to transform the discovery and design process in chemistry and thus boost our capacity for innovation. In addition to the far-reaching technological implications, this development also promises a significant increase in the return on public and private investments, both in terms of resources and time.