arXivDaily arXiv每日学术速递 周一至周五更新
arXiv 2304.02484cs.LG

面向好奇心驱动的人在回路自动化实验的动态贝叶斯优化主动推荐系统

A dynamic Bayesian optimized active recommender system for curiosity-driven Human-in-the-loop automated experiments

UT-Battelle, LLC(UT-巴特尔有限责任公司);U.S. Department of Energy(美国能源部)

Arpan Biswas, Yongtao Liu, Nicole Creange, Yu-Chen Liu, Stephen Jesse, Jan-Chi Yang, Sergei V. Kalinin, Maxim A. Ziatdinov, Rama K. Vasudevan

AI总结:

提出基于贝叶斯优化主动推荐系统(BOARS)的人在回路实验工作流,利用人工反馈实时塑造目标,应用于铁电薄膜压电响应探索,展示了人类增强机器学习在好奇心驱动跨领域实验中的实用性。

摘要:

过去十年中,通过主动学习方法优化实验材料合成与表征不断发展,实例包括在同步加速器上测量组合合金的衍射,以及使用自动化合成机器人在化学空间中搜索钙钛矿。几乎所有情况下,待优化的目标属性都是预先定义的,运行期间的人工反馈有限。相比之下,我们在此提出了一种新型的人在回路实验工作流,通过贝叶斯优化主动推荐系统(BOARS),利用人工反馈实时塑造目标。我们展示了该框架应用于铁电薄膜预获取压电响应力谱的实例,随后在原子力显微镜上实时实施,优化过程进而寻找对称的压电响应幅度磁滞回线。研究发现,这些特征受亚表面缺陷的影响大于局部畴结构。这项工作展示了人类增强机器学习方法在跨实验领域好奇心驱动系统探索中的实用性。此处报告的分析总结在Colab Notebook中,用于教程及其他数据应用:https://github.com/arpanbiswas52/varTBO

英文摘要:

Optimization of experimental materials synthesis and characterization through active learning methods has been growing over the last decade, with examples ranging from measurements of diffraction on combinatorial alloys at synchrotrons, to searches through chemical space with automated synthesis robots for perovskites. In virtually all cases, the target property of interest for optimization is defined apriori with limited human feedback during operation. In contrast, here we present the development of a new type of human in the loop experimental workflow, via a Bayesian optimized active recommender system (BOARS), to shape targets on the fly, employing human feedback. We showcase examples of this framework applied to pre-acquired piezoresponse force spectroscopy of a ferroelectric thin film, and then implement this in real time on an atomic force microscope, where the optimization proceeds to find symmetric piezoresponse amplitude hysteresis loops. It is found that such features appear more affected by subsurface defects than the local domain structure. This work shows the utility of human-augmented machine learning approaches for curiosity-driven exploration of systems across experimental domains. The analysis reported here is summarized in Colab Notebook for the purpose of tutorial and application to other data: https://github.com/arpanbiswas52/varTBO

机构、总结、中文摘要均由AI分析而来,可能存在错误,请以论文正文为准。

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