论文标题

通过贝叶斯主动学习发现即时闭环自动材料发现

On-the-fly Closed-loop Autonomous Materials Discovery via Bayesian Active Learning

论文作者

Kusne, A. Gilad, Yu, Heshan, Wu, Changming, Zhang, Huairuo, Hattrick-Simpers, Jason, DeCost, Brian, Sarker, Suchismita, Oses, Corey, Toher, Cormac, Curtarolo, Stefano, Davydov, Albert V., Agarwal, Ritesh, Bendersky, Leonid A., Li, Mo, Mehta, Apurva, Takeuchi, Ichiro

论文摘要

主动学习 - 专门针对最佳实验设计的机器学习领域(ML)在18世纪发挥了科学作用,当时拉普拉斯(Laplace)用它来指导他发现他对天体力学的发现[1]。在这项工作中,我们将闭环,主动学习驱动的自主系统集中在另一个主要挑战上,即针对极其复杂的合成过程的高级材料的发现。我们证明了自主研究方法(即自主假设的定义和评估),这些方法可以将复杂的先进材料覆盖,使科学家能够更聪明地失败,更快地学习并在其研究中花费更少的资源,同时改善对科学结果和机器学习工具的信任。此外,该机器人科学使科学在网络上可以减少科学家与实验室分离的经济影响。我们使用同步梁线上的实时闭环,自主系统进行材料探索和优化(浮雕)来加速快速相位映射和属性优化的从根本上相互联系的任务,每个周期需要几秒钟到几分钟,从而发现了一种新型的表面上的纳米纳米复合相位相位量化材料。

Active learning - the field of machine learning (ML) dedicated to optimal experiment design, has played a part in science as far back as the 18th century when Laplace used it to guide his discovery of celestial mechanics [1]. In this work we focus a closed-loop, active learning-driven autonomous system on another major challenge, the discovery of advanced materials against the exceedingly complex synthesis-processes-structure-property landscape. We demonstrate autonomous research methodology (i.e. autonomous hypothesis definition and evaluation) that can place complex, advanced materials in reach, allowing scientists to fail smarter, learn faster, and spend less resources in their studies, while simultaneously improving trust in scientific results and machine learning tools. Additionally, this robot science enables science-over-the-network, reducing the economic impact of scientists being physically separated from their labs. We used the real-time closed-loop, autonomous system for materials exploration and optimization (CAMEO) at the synchrotron beamline to accelerate the fundamentally interconnected tasks of rapid phase mapping and property optimization, with each cycle taking seconds to minutes, resulting in the discovery of a novel epitaxial nanocomposite phase-change memory material.

扫码加入交流群

加入微信交流群

微信交流群二维码

扫码加入学术交流群,获取更多资源