Experiment Design Frameworks for Accelerated Discovery of Targeted Materials Across Scales
Experiment Design Frameworks for Accelerated Discovery of Targeted Materials Across Scales
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DOI：
10.3389/fmats.2019.00082
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发表时间：
2019-04
影响因子：
3.2
通讯作者：
A. Talapatra;Shahin Boluki;P. Honarmandi;A. Solomou;Guang Zhao;Seyede Fatemeh Ghoreishi;Abhilash Molkeri;D. Allaire;Ankit Srivastava;Xiaoning Qian;E. Dougherty;D. Lagoudas;R. Arróyave
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文献类型：
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作者：
A. Talapatra;Shahin Boluki;P. Honarmandi;A. Solomou;Guang Zhao;Seyede Fatemeh Ghoreishi;Abhilash Molkeri;D. Allaire;Ankit Srivastava;Xiaoning Qian;E. Dougherty;D. Lagoudas;R. Arróyave
在过去的十年里，人们已经从劳动密集型和耗时的材料发现方法发生了范式转变，通过信息学方法进行材料探索目前正在获得吸引力。当前的方法通常围绕着通过高通量(HT)实验/计算来实现这种探索的想法。然而，这种方法没有考虑到资源限制的实用性，而资源限制最终会导致工作流程各个阶段的瓶颈。不管消除了多少瓶颈，人类最终必须决定如何处理所获得的信息，这一事实意味着HT框架面临着极其难以克服的硬限制。最近，这个问题已经通过将材料发现过程框定为一个最优实验设计问题来解决。在本文中，我们讨论了优化实验设计的必要性和实施中的挑战，最后讨论了通过实验设计发现材料的一些成功例子。
Over the last decade, there has been a paradigm shift away from labor-intensive and time-consuming materials discovery methods, and materials exploration through informatics approaches is gaining traction at present. Current approaches are typically centered around the idea of achieving this exploration through high-throughput (HT) experimentation/computation. Such approaches, however, do not account for the practicalities of resource constraints which eventually result in bottlenecks at various stage of the workflow. Regardless of how many bottlenecks are eliminated, the fact that ultimately a human must make decisions about what to do with the acquired information implies that HT frameworks face hard limits that will be extremely difficult to overcome. Recently, this problem has been addressed by framing the materials discovery process as an optimal experiment design problem. In this article, we discuss the need for optimal experiment design, the challenges in it’s implementation and finally discuss some successful examples of materials discovery via experiment design.