Robust recognition and exploratory analysis of crystal structures using machine learning

In den Materialwissenschaften läuten Künstliche-Intelligenz Methoden einen Paradigmenwechsel in Richtung Big-data zentrierter Forschung ein. Datenbanken mit Millionen von Einträgen, sowie hochauflösende Experimente, z.B. Elektronenmikroskopie, enthalten eine Fülle wachsender Information. Um diese ungenützten, wertvollen Daten für die Entdeckung verborgener Muster und Physik zu nutzen, müssen automatische analytische Methoden entwickelt werden. Die Kristallstruktur-Klassifizierung ist essentiell für die Charakterisierung eines Materials. Vorhandene Daten bieten vielfältige atomare Strukturen, enthalten jedoch oft Defekte und sind unvollständig. Eine geeignete Methode sollte diesbezüglich robust sein und gleichzeitig viele Systeme klassifizieren können, was für verfügbare Methoden nicht zutrifft. In dieser Arbeit entwickeln wir ARISE, eine Methode, die auf Bayesian deep learning basiert und mehr als 100 Strukturklassen robust und ohne festzulegende Schwellwerte klassifiziert. Die einfach erweiterbare Strukturauswahl ist breit gefächert und umfasst nicht nur Bulk-, sondern auch zwei- und ein-dimensionale Systeme. Für die lokale Untersuchung von großen, polykristallinen Systemen, führen wir die strided pattern matching Methode ein. Obwohl nur auf perfekte Strukturen trainiert, kann ARISE stark gestörte mono- und polykristalline Systeme synthetischen als auch experimentellen Ursprungs charakterisieren. Das Model basiert auf Bayesian deep learning und ist somit probabilistisch, was die systematische Berechnung von Unsicherheiten erlaubt, welche mit der Kristallordnung von metallischen Nanopartikeln in Elektronentomographie-Experimenten korrelieren. Die Anwendung von unüberwachtem Lernen auf interne Darstellungen des neuronalen Netzes enthüllt Korngrenzen und nicht ersichtliche Regionen, die über interpretierbare geometrische Eigenschaften verknüpft sind. Diese Arbeit ermöglicht die Analyse atomarer Strukturen mit starken Rauschquellen auf bisher nicht mögliche Weise.In materials science, artificial-intelligence tools are driving a paradigm shift towards big data-centric research. Large computational databases with millions of entries and high-resolution experiments such as electron microscopy contain large and growing amount of information. To leverage this under-utilized - yet very valuable - data, automatic analytical methods need to be developed. The classification of the crystal structure of a material is essential for its characterization. The available data is structurally diverse but often defective and incomplete. A suitable method should therefore be robust with respect to sources of inaccuracy, while being able to treat multiple systems. Available methods do not fulfill both criteria at the same time. In this work, we introduce ARISE, a Bayesian-deep-learning based framework that can treat more than 100 structural classes in robust fashion, without any predefined threshold. The selection of structural classes, which can be easily extended on demand, encompasses a wide range of materials, in particular, not only bulk but also two- and one-dimensional systems. For the local study of large, polycrystalline samples, we extend ARISE by introducing so-called strided pattern matching. While being trained on ideal structures only, ARISE correctly characterizes strongly perturbed single- and polycrystalline systems, from both synthetic and experimental resources. The probabilistic nature of the Bayesian-deep-learning model allows to obtain principled uncertainty estimates which are found to be correlated with crystalline order of metallic nanoparticles in electron-tomography experiments. Applying unsupervised learning to the internal neural-network representations reveals grain boundaries and (unapparent) structural regions sharing easily interpretable geometrical properties. This work enables the hitherto hindered analysis of noisy atomic structural data

DeepCoder: Semi-parametric Variational Autoencoders for Automatic Facial Action Coding

Human face exhibits an inherent hierarchy in its representations (i.e., holistic facial expressions can be encoded via a set of facial action units (AUs) and their intensity). Variational (deep) auto-encoders (VAE) have shown great results in unsupervised extraction of hierarchical latent representations from large amounts of image data, while being robust to noise and other undesired artifacts. Potentially, this makes VAEs a suitable approach for learning facial features for AU intensity estimation. Yet, most existing VAE-based methods apply classifiers learned separately from the encoded features. By contrast, the non-parametric (probabilistic) approaches, such as Gaussian Processes (GPs), typically outperform their parametric counterparts, but cannot deal easily with large amounts of data. To this end, we propose a novel VAE semi-parametric modeling framework, named DeepCoder, which combines the modeling power of parametric (convolutional) and nonparametric (ordinal GPs) VAEs, for joint learning of (1) latent representations at multiple levels in a task hierarchy1, and (2) classification of multiple ordinal outputs. We show on benchmark datasets for AU intensity estimation that the proposed DeepCoder outperforms the state-of-the-art approaches, and related VAEs and deep learning models.Comment: ICCV 2017 - accepte

An entropy-histogram approach for image similarity and face recognition

Image similarity and image recognition are modern and rapidly growing technologies because of their wide use in the field of digital image processing. It is possible to recognize the face image of a specific person by finding the similarity between the images of the same person face and this is what we will address in detail in this paper. In this paper, we designed two new measures for image similarity and image recognition simultaneously. The proposed measures are based mainly on a combination of information theory and joint histogram. Information theory has a high capability to predict the relationship between image intensity values. The joint histogram is based mainly on selecting a set of local pixel features to construct a multidimensional histogram. The proposed approach incorporates the concepts of entropy and a modified 1D version of the 2D joint histogram of the two images under test. Two entropy measures were considered, Shannon and Renyi, giving a rise to two joint histogram-based, information-theoretic similarity measures: SHS and RSM. The proposed methods have been tested against powerful Zernike-moments approach with Euclidean and Minkowski distance metrics for image recognition and well-known statistical approaches for image similarity such as structural similarity index measure (SSIM), feature similarity index measure (FSIM) and feature-based structural measure (FSM). A comparison with a recent information-theoretic measure (ISSIM) has also been considered. A measure of recognition confidence is introduced in this work based on similarity distance between the best match and the second-best match in the face database during the face recognition process. Simulation results using AT&T and FEI face databases show that the proposed approaches outperform existing image recognition methods in terms of recognition confidence. TID2008 and IVC image databases show that SHS and RSM outperform existing similarity methods in terms of similarity confidence