Machine learning has been applied to the problem of X-ray diffraction phase prediction with promising results. In this paper, we describe a method for using machine learning to predict crystal structure phases from X-ray diffraction data of transition metals and their oxides. We evaluate the performance of our method and compare the variety of its settings. Our results demonstrate that the proposed machine learning framework achieves competitive performance. This demonstrates the potential for machine learning to significantly impact the field of X-ray diffraction and crystal structure determination.

Manual analysis of XRD data is usually laborious and time consuming. The deep neural network (DNN) based models trained by synthetic XRD patterns are proved to be an automatic, accurate, and high throughput method to analysis common XRD data collected from solid sample in ambient environment. However, it remains unknown that whether synthetic XRD based models are capable to solve u-XRD mapping data for in-situ experiments involving liquid phase exhibiting lower quality with significant artifacts. In this study, we collected u-XRD mapping data from an LaCl3-calcite hydrothermal fluid system and trained two categories of models to solve the experimental XRD patterns. The models trained by synthetic XRD patterns show low accuracy (as low as 64%) when solving experimental u-XRD mapping data. The accuracy of the DNN models was significantly improved (90% or above) when training them with the dataset containing both synthetic and small number of labeled experimental u-XRD patterns. This study highlighted the importance of labeled experimental patterns on the training of DNN models to solve u-XRD mapping data from in-situ experiments involving liquid phase.

In powder diffraction data analysis, phase identification is the process of determining the crystalline phases in a sample using its characteristic Bragg peaks. For multiphasic spectra, we must also determine the relative weight fraction of each phase in the sample. Machine Learning algorithms (e.g., Artificial Neural Networks) have been applied to perform such difficult tasks in powder diffraction analysis, but typically require a significant number of training samples for acceptable performance. We have developed an approach that performs well even with a small number of training samples. We apply a fixed-point iteration algorithm on the labelled training samples to estimate monophasic spectra. Then, given an unknown sample spectrum, we again use a fixed-point iteration algorithm to determine the weighted combination of monophase spectra that best approximates the unknown sample spectrum. These weights are the desired phase fractions for the sample. We compare our approach with several traditional Machine Learning algorithms.

This paper considers the problem of Phase Identification in power distribution systems. In particular, it focuses on improving supervised learning accuracies by focusing on exploiting some of the problem's information theoretic properties. This focus, along with recent advances in Information Theoretic Machine Learning (ITML), helps us to create two new techniques. The first transforms a bound on information losses into a data selection technique. This is important because phase identification data labels are difficult to obtain in practice. The second interprets the properties of distribution systems in the terms of ITML. This allows us to obtain an improvement in the representation learned by any classifier applied to the problem. We tested these two techniques experimentally on real datasets and have found that they yield phenomenal performance in every case. In the most extreme case, they improve phase identification accuracy from $51.7\%$ to $97.3\%$. Furthermore, since many problems share the physical properties of phase identification exploited in this paper, the techniques can be applied to a wide range of similar problems.

Consumers with low demand, like households, are generally supplied single-phase power by connecting their service mains to one of the phases of a distribution transformer. The distribution companies face the problem of keeping a record of consumer connectivity to a phase due to uninformed changes that happen. The exact phase connectivity information is important for the efficient operation and control of distribution system. We propose a new data driven approach to the problem based on Principal Component Analysis (PCA) and its Graph Theoretic interpretations, using energy measurements in equally timed short intervals, generated from smart meters. We propose an algorithm for inferring phase connectivity from noisy measurements. The algorithm is demonstrated using simulated data for phase connectivities in distribution networks.