Automated computation of materials properties

Materials informatics offers a promising pathway towards rational materials design, replacing the current trial-and-error approach and accelerating the development of new functional materials. Through the use of sophisticated data analysis techniques, underlying property trends can be identified, facilitating the formulation of new design rules. Such methods require large sets of consistently generated, programmatically accessible materials data. Computational materials design frameworks using standardized parameter sets are the ideal tools for producing such data. This work reviews the state-of-the-art in computational materials design, with a focus on these automated $\textit{ab-initio}$ frameworks. Features such as structural prototyping and automated error correction that enable rapid generation of large datasets are discussed, and the way in which integrated workflows can simplify the calculation of complex properties, such as thermal conductivity and mechanical stability, is demonstrated. The organization of large datasets composed of $\textit{ab-initio}$ calculations, and the tools that render them programmatically accessible for use in statistical learning applications, are also described. Finally, recent advances in leveraging existing data to predict novel functional materials, such as entropy stabilized ceramics, bulk metallic glasses, thermoelectrics, superalloys, and magnets, are surveyed.Comment: 25 pages, 7 figures, chapter in a boo

Analytical maximum-likelihood method to detect patterns in real networks

In order to detect patterns in real networks, randomized graph ensembles that preserve only part of the topology of an observed network are systematically used as fundamental null models. However, their generation is still problematic. The existing approaches are either computationally demanding and beyond analytic control, or analytically accessible but highly approximate. Here we propose a solution to this long-standing problem by introducing an exact and fast method that allows to obtain expectation values and standard deviations of any topological property analytically, for any binary, weighted, directed or undirected network. Remarkably, the time required to obtain the expectation value of any property is as short as that required to compute the same property on the single original network. Our method reveals that the null behavior of various correlation properties is different from what previously believed, and highly sensitive to the particular network considered. Moreover, our approach shows that important structural properties (such as the modularity used in community detection problems) are currently based on incorrect expressions, and provides the exact quantities that should replace them.Comment: 26 pages, 10 figure

A network model for field and quenched disorder effects in artificial spin ice

We have performed a systematic study of the effects of field strength and quenched disorder on the driven dynamics of square artificial spin ice. We construct a network representation of the configurational phase space, where nodes represent the microscopic configurations and a directed link between node i and node j means that the field may induce a transition between the corresponding configurations. In this way, we are able to quantitatively describe how the field and the disorder affect the connectedness of states and the reversibility of dynamics. In particular, we have shown that for optimal field strengths, a substantial fraction of all states can be accessed using external driving fields, and this fraction is increased by disorder. We discuss how this relates to control and potential information storage applications for artificial spin ices

ATLANTIDES: Automatic Configuration for Alert Verification in Network Intrusion Detection Systems

We present an architecture designed for alert verification (i.e., to reduce false positives) in network intrusion-detection systems. Our technique is based on a systematic (and automatic) anomaly-based analysis of the system output, which provides useful context information regarding the network services. The false positives raised by the NIDS analyzing the incoming traffic (which can be either signature- or anomaly-based) are reduced by correlating them with the output anomalies. We designed our architecture for TCP-based network services which have a client/server architecture (such as HTTP). Benchmarks show a substantial reduction of false positives between 50% and 100%

Generalized Bose-Fermi statistics and structural correlations in weighted networks

We derive a class of generalized statistics, unifying the Bose and Fermi ones, that describe any system where the first-occupation energies or probabilities are different from subsequent ones, as in presence of thresholds, saturation, or aging. The statistics completely describe the structural correlations of weighted networks, which turn out to be stronger than expected and to determine significant topological biases. Our results show that the null behavior of weighted networks is different from what previously believed, and that a systematic redefinition of weighted properties is necessary.Comment: Final version accepted for publication on Physical Review Letter