论文标题
由高斯过程回归驱动的自主材料发现,并具有不均匀的测量噪声和各向异性内核
Autonomous Materials Discovery Driven by Gaussian Process Regression with Inhomogeneous Measurement Noise and Anisotropic Kernels
论文作者
论文摘要
大多数实验学科面临着探索大型和高维参数空间以寻找新的科学发现的挑战。材料科学也不例外。影响材料特性的各种综合,加工和环境条件都会引起特别广泛的参数空间。最近的进步通过越来越多地自动化勘探过程,导致了材料发现效率的提高。自主实验的方法最近变得更加复杂,可以有效地探索多维参数空间,并在最少的人类干预下进行探索,从而使科学家们专注于解释和大型决定。高斯工艺回归(GPR)技术已成为转向许多实验的选择方法。最近,我们证明了GPR驱动的决策算法对同步梁线上自主转向实验的积极影响。但是,由于实验的复杂性,GPR通常不能以最基本的形式使用,而必须调整以说明实验的特殊要求。两个要求似乎特别重要,即不均匀的测量噪声(输入依赖性或非I.I.D。)和各向异性核函数,这是我们在本文中解决的两个概念。我们的合成和实验测试证明了这两个概念对于材料科学实验的重要性以及将它们包括在自主决策过程中所带来的好处。
A majority of experimental disciplines face the challenge of exploring large and high-dimensional parameter spaces in search of new scientific discoveries. Materials science is no exception; the wide variety of synthesis, processing, and environmental conditions that influence material properties gives rise to particularly vast parameter spaces. Recent advances have led to an increase in efficiency of materials discovery by increasingly automating the exploration processes. Methods for autonomous experimentation have become more sophisticated recently, allowing for multi-dimensional parameter spaces to be explored efficiently and with minimal human intervention, thereby liberating the scientists to focus on interpretations and big-picture decisions. Gaussian process regression (GPR) techniques have emerged as the method of choice for steering many classes of experiments. We have recently demonstrated the positive impact of GPR-driven decision-making algorithms on autonomously steering experiments at a synchrotron beamline. However, due to the complexity of the experiments, GPR often cannot be used in its most basic form, but rather has to be tuned to account for the special requirements of the experiments. Two requirements seem to be of particular importance, namely inhomogeneous measurement noise (input dependent or non-i.i.d.) and anisotropic kernel functions, which are the two concepts that we tackle in this paper. Our synthetic and experimental tests demonstrate the importance of both concepts for experiments in materials science and the benefits that result from including them in the autonomous decision-making process.