Big-Data-Driven Materials Science and its FAIR Data Infrastructure

This chapter addresses the forth paradigm of materials research -- big-data driven materials science. Its concepts and state-of-the-art are described, and its challenges and chances are discussed. For furthering the field, Open Data and an all-embracing sharing, an efficient data infrastructure, and the rich ecosystem of computer codes used in the community are of critical importance. For shaping this forth paradigm and contributing to the development or discovery of improved and novel materials, data must be what is now called FAIR -- Findable, Accessible, Interoperable and Re-purposable/Re-usable. This sets the stage for advances of methods from artificial intelligence that operate on large data sets to find trends and patterns that cannot be obtained from individual calculations and not even directly from high-throughput studies. Recent progress is reviewed and demonstrated, and the chapter is concluded by a forward-looking perspective, addressing important not yet solved challenges.Comment: submitted to the Handbook of Materials Modeling (eds. S. Yip and W. Andreoni), Springer 2018/201

21st Century Simulation: Exploiting High Performance Computing and Data Analysis

This paper identifies, defines, and analyzes the limitations imposed on Modeling and Simulation by outmoded paradigms in computer utilization and data analysis. The authors then discuss two emerging capabilities to overcome these limitations: High Performance Parallel Computing and Advanced Data Analysis. First, parallel computing, in supercomputers and Linux clusters, has proven effective by providing users an advantage in computing power. This has been characterized as a ten-year lead over the use of single-processor computers. Second, advanced data analysis techniques are both necessitated and enabled by this leap in computing power. JFCOM's JESPP project is one of the few simulation initiatives to effectively embrace these concepts. The challenges facing the defense analyst today have grown to include the need to consider operations among non-combatant populations, to focus on impacts to civilian infrastructure, to differentiate combatants from non-combatants, and to understand non-linear, asymmetric warfare. These requirements stretch both current computational techniques and data analysis methodologies. In this paper, documented examples and potential solutions will be advanced. The authors discuss the paths to successful implementation based on their experience. Reviewed technologies include parallel computing, cluster computing, grid computing, data logging, OpsResearch, database advances, data mining, evolutionary computing, genetic algorithms, and Monte Carlo sensitivity analyses. The modeling and simulation community has significant potential to provide more opportunities for training and analysis. Simulations must include increasingly sophisticated environments, better emulations of foes, and more realistic civilian populations. Overcoming the implementation challenges will produce dramatically better insights, for trainees and analysts. High Performance Parallel Computing and Advanced Data Analysis promise increased understanding of future vulnerabilities to help avoid unneeded mission failures and unacceptable personnel losses. The authors set forth road maps for rapid prototyping and adoption of advanced capabilities. They discuss the beneficial impact of embracing these technologies, as well as risk mitigation required to ensure success

Loom: Query-aware Partitioning of Online Graphs

As with general graph processing systems, partitioning data over a cluster of machines improves the scalability of graph database management systems. However, these systems will incur additional network cost during the execution of a query workload, due to inter-partition traversals. Workload-agnostic partitioning algorithms typically minimise the likelihood of any edge crossing partition boundaries. However, these partitioners are sub-optimal with respect to many workloads, especially queries, which may require more frequent traversal of specific subsets of inter-partition edges. Furthermore, they largely unsuited to operating incrementally on dynamic, growing graphs. We present a new graph partitioning algorithm, Loom, that operates on a stream of graph updates and continuously allocates the new vertices and edges to partitions, taking into account a query workload of graph pattern expressions along with their relative frequencies. First we capture the most common patterns of edge traversals which occur when executing queries. We then compare sub-graphs, which present themselves incrementally in the graph update stream, against these common patterns. Finally we attempt to allocate each match to single partitions, reducing the number of inter-partition edges within frequently traversed sub-graphs and improving average query performance. Loom is extensively evaluated over several large test graphs with realistic query workloads and various orderings of the graph updates. We demonstrate that, given a workload, our prototype produces partitionings of significantly better quality than existing streaming graph partitioning algorithms Fennel and LDG

Detecting outlying subspaces for high-dimensional data: the new task, algorithms and performance

[Abstract]: In this paper, we identify a new task for studying the outlying degree (OD) of high-dimensional data, i.e. finding the subspaces (subsets of features) in which the given points are outliers, which are called their outlying subspaces. Since the state-of-the-art outlier detection techniques fail to handle this new problem, we propose a novel detection algorithm, called High-Dimension Outlying subspace Detection (HighDOD), to detect the outlying subspaces of high-dimensional data efficiently. The intuitive idea of HighDOD is that we measure the OD of the point using the sum of distances between this point and its k nearest neighbors. Two heuristic pruning strategies are proposed to realize fast pruning in the subspace search and an efficient dynamic subspace search method with a sample-based learning process has been implemented. Experimental results show that HighDOD is efficient and outperforms other searching alternatives such as the naive top–down, bottom–up and random search methods, and the existing outlier detection methods cannot fulfill this new task effectively

AI Solutions for MDS: Artificial Intelligence Techniques for Misuse Detection and Localisation in Telecommunication Environments

This report considers the application of Articial Intelligence (AI) techniques to the problem of misuse detection and misuse localisation within telecommunications environments. A broad survey of techniques is provided, that covers inter alia rule based systems, model-based systems, case based reasoning, pattern matching, clustering and feature extraction, articial neural networks, genetic algorithms, arti cial immune systems, agent based systems, data mining and a variety of hybrid approaches. The report then considers the central issue of event correlation, that is at the heart of many misuse detection and localisation systems. The notion of being able to infer misuse by the correlation of individual temporally distributed events within a multiple data stream environment is explored, and a range of techniques, covering model based approaches, `programmed' AI and machine learning paradigms. It is found that, in general, correlation is best achieved via rule based approaches, but that these suffer from a number of drawbacks, such as the difculty of developing and maintaining an appropriate knowledge base, and the lack of ability to generalise from known misuses to new unseen misuses. Two distinct approaches are evident. One attempts to encode knowledge of known misuses, typically within rules, and use this to screen events. This approach cannot generally detect misuses for which it has not been programmed, i.e. it is prone to issuing false negatives. The other attempts to `learn' the features of event patterns that constitute normal behaviour, and, by observing patterns that do not match expected behaviour, detect when a misuse has occurred. This approach is prone to issuing false positives, i.e. inferring misuse from innocent patterns of behaviour that the system was not trained to recognise. Contemporary approaches are seen to favour hybridisation, often combining detection or localisation mechanisms for both abnormal and normal behaviour, the former to capture known cases of misuse, the latter to capture unknown cases. In some systems, these mechanisms even work together to update each other to increase detection rates and lower false positive rates. It is concluded that hybridisation offers the most promising future direction, but that a rule or state based component is likely to remain, being the most natural approach to the correlation of complex events. The challenge, then, is to mitigate the weaknesses of canonical programmed systems such that learning, generalisation and adaptation are more readily facilitated