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

A Utility-Theoretic Approach to Privacy in Online Services

Online offerings such as web search, news portals, and e-commerce applications face the challenge of providing high-quality service to a large, heterogeneous user base. Recent efforts have highlighted the potential to improve performance by introducing methods to personalize services based on special knowledge about users and their context. For example, a user's demographics, location, and past search and browsing may be useful in enhancing the results offered in response to web search queries. However, reasonable concerns about privacy by both users, providers, and government agencies acting on behalf of citizens, may limit access by services to such information. We introduce and explore an economics of privacy in personalization, where people can opt to share personal information, in a standing or on-demand manner, in return for expected enhancements in the quality of an online service. We focus on the example of web search and formulate realistic objective functions for search efficacy and privacy. We demonstrate how we can find a provably near-optimal optimization of the utility-privacy tradeoff in an efficient manner. We evaluate our methodology on data drawn from a log of the search activity of volunteer participants. We separately assess users’ preferences about privacy and utility via a large-scale survey, aimed at eliciting preferences about peoples’ willingness to trade the sharing of personal data in returns for gains in search efficiency. We show that a significant level of personalization can be achieved using a relatively small amount of information about users

A RESTful API for exchanging Materials Data in the AFLOWLIB.org consortium

The continued advancement of science depends on shared and reproducible data. In the field of computational materials science and rational materials design this entails the construction of large open databases of materials properties. To this end, an Application Program Interface (API) following REST principles is introduced for the AFLOWLIB.org materials data repositories consortium. AUIDs (Aflowlib Unique IDentifier) and AURLs (Aflowlib Uniform Resource locator) are assigned to the database resources according to a well-defined protocol described herein, which enables the client to access, through appropriate queries, the desired data for post-processing. This introduces a new level of openness into the AFLOWLIB repository, allowing the community to construct high-level work-flows and tools exploiting its rich data set of calculated structural, thermodynamic, and electronic properties. Furthermore, federating these tools would open the door to collaborative investigation of the data by an unprecedented extended community of users to accelerate the advancement of computational materials design and development.Comment: 22 pages, 7 figure

Designing Interfaces to Support Collaboration in Information Retrieval

Information retrieval systems should acknowledge the existence of collaboration in the search process. Collaboration can help users to be more effective in both learning systems and in using them. We consider some issues of viewing interfaces to information retrieval systems as collaborative notations and how to build systems that more actively support collaboration. We describe a system that embodies just one kind of explicit support; a graphical representation of the search process that can be manipulated and discussed by the users. By acknowledging the importance of other people in the search process, we can develop systems that not only improve help-giving by people but which can lead to a more robust search activity, more able to cope with, and indeed exploit, the failures of any intelligent agents used

The Effects of Conceptual and Logical Interfaces On Visual Query Performance of End Users

To the end users, the interface is the system. A better interface not only facilitates end user interaction with the database, it also enables them to formulate queries more efficiently and effectively. Two of the most important user-database interfaces are the conceptual and logical interfaces. With the conceptual interface, the user communicates with the database system in terms of entities, objects and relationships. On the other hand, the current user-database interaction is mainly based on the logical interface where the user expresses the queries in terms of relations and join operations. Because the concepts at the logical interface are abstract and convoluted to ordinary users, many researchers argue that end users will be better off with the conceptual interface. This research will test this claim by comparing the effects of coneeptual and logical interfaces on the visual query performance of end users. The experimental study involves three tests: an initial test, a retention test and a relearning test. This allows us to assess the learning effect over time. The results show that users of the conceptual interface achieve higher accuracy, are more confident in their answers, and spend less time on the queries than users of the logical interface in all three tests

Adaptive development and maintenance of user-centric software systems

A software system cannot be developed without considering the various facets of its environment. Stakeholders – including the users that play a central role – have their needs, expectations, and perceptions of a system. Organisational and technical aspects of the environment are constantly changing. The ability to adapt a software system and its requirements to its environment throughout its full lifecycle is of paramount importance in a constantly changing environment. The continuous involvement of users is as important as the constant evaluation of the system and the observation of evolving environments. We present a methodology for adaptive software systems development and maintenance. We draw upon a diverse range of accepted methods including participatory design, software architecture, and evolutionary design. Our focus is on user-centred software systems

Effectiveness of graph-based and fingerprint-based similarity measures for virtual screening of 2D chemical structure databases

This paper reports an evaluation of both graph-based and fingerprint-based measures of structural similarity, when used for virtual screening of sets of 2D molecules drawn from the MDDR and ID Alert databases. The graph-based measures employ a new maximum common edge subgraph isomorphism algorithm, called RASCAL, with several similarity coefficients described previously for quantifying the similarity between pairs of graphs. The effectiveness of these graph-based searches is compared with that resulting from similarity searches using BCI, Daylight and Unity 2D fingerprints. Our results suggest that graph-based approaches provide an effective complement to existing fingerprint-based approaches to virtual screening

Development and application of a platform for harmonisation and integration of metabolomics data

Integrating diverse metabolomics data for molecular epidemiology analyses provides both opportuni- ties and challenges in the field of human health research. Combining patient cohorts may improve power and sensitivity of analyses but is challenging due to significant technical and analytical vari- ability. Additionally, current systems for the storage and analysis of metabolomics data suffer from scalability, query-ability, and integration issues that limit their adoption for molecular epidemiological research. Here, a novel platform for integrative metabolomics is developed, which addresses issues of storage, harmonisation, querying, scaling, and analysis of large-scale metabolomics data. Its use is demonstrated through an investigation of molecular trends of ageing in an integrated four-cohort dataset where the advantages and disadvantages of combining balanced and unbalanced cohorts are explored, and robust metabolite trends are successfully identified and shown to be concordant with previous studies.Open Acces

Integrated testing and verification system for research flight software design document

The NASA Langley Research Center is developing the MUST (Multipurpose User-oriented Software Technology) program to cut the cost of producing research flight software through a system of software support tools. The HAL/S language is the primary subject of the design. Boeing Computer Services Company (BCS) has designed an integrated verification and testing capability as part of MUST. Documentation, verification and test options are provided with special attention on real time, multiprocessing issues. The needs of the entire software production cycle have been considered, with effective management and reduced lifecycle costs as foremost goals. Capabilities have been included in the design for static detection of data flow anomalies involving communicating concurrent processes. Some types of ill formed process synchronization and deadlock also are detected statically