Building and deploying a cyberinfrastructure for the data-driven design of chemical systems and the exploration of chemical space
Building and deploying a cyberinfrastructure for the data-driven design of chemical systems and the exploration of chemical space
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DOI：
10.1080/08927022.2018.1471692
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发表时间：
2018-01-01
影响因子：
2.1
通讯作者：
Pal, Yudhajit
中科院分区：
文献类型：
--
作者：
Hachmann, Johannes;Afzal, Mohammad Atif Faiz;Pal, Yudhajit
现代数据科学的使用最近成为解决下一代化学和材料创造中所涉及的复杂挑战的一条有前途的新途径。然而，尽管这种潜在的变革性发展具有吸引力，但化学界尚未将其作为日常工作的核心工具。我们的研究计划旨在实现和推进这种新兴的研究方法。它的核心是创建一个软件生态系统，将基于物理的建模、高通量计算机筛选和数据分析（即使用机器学习和信息学对化学数据进行验证、挖掘和建模）结合在一起。这种网络基础设施旨在提供一套全面的数据科学技术和工具，以及通用范围，使其尽可能通用和广泛适用。它还强调用户友好，使其能够为广大社区所用。因此，它为化学空间的大规模探索和更好地理解决定复杂化学系统性质的隐藏机制提供了手段。这些见解可以大大加速，简化并最终改变化学研究的方式。除了作为生产级工具外，我们的网络基础设施还旨在促进和评估方法创新。软件和方法开发工作都是由具体的分子设计问题驱动的，这也使我们能够评估整个网络基础设施的有效性。
The use of modern data science has recently emerged as a promising new path to tackling the complex challenges involved in the creation of next-generation chemistry and materials. However, despite the appeal of this potentially transformative development, the chemistry community has yet to incorporate it as a central tool in every-day work. Our research program is designed to enable and advance this emerging research approach. It is centred around the creation of a software ecosystem that brings together physics-based modelling, high-throughput in silico screening and data analytics (i.e. the use of machine learning and informatics for the validation, mining and modelling of chemical data). This cyberinfrastructure is devised to offer a comprehensive set of data science techniques and tools as well as a general-purpose scope to make it as versatile and widely applicable as possible. It also emphasises user-friendliness to make it accessible to the community at large. It thus provides the means for the large-scale exploration of chemical space and for a better understanding of the hidden mechanisms that determine the properties of complex chemical systems. Such insights can dramatically accelerate, streamline and ultimately transform the way chemical research is conducted. Aside from serving as a production-level tool, our cyberinfrastructure is also designed to facilitate and assess methodological innovation. Both the software and method development work are driven by concrete molecular design problems, which also allow us to assess the efficacy of the overall cyberinfrastructure.