Search results for "oftware"

Analysis of health communication texts: UK press coverage of debates about assisted dying

2015

Conventionally, social researchers analyse media messages by reading text and coding it. This is time consuming and restricts many studies to small samples. Nowadays very large amounts of text are available in electronic form, offering potential insights into the health messages they contain, but which appear daunting to the analyst with limited resources using conventional methods. I explain and illustrate methods for the computer-assisted analysis of media texts, using specialised software (Wordsmith Tools and Wordstat). These allow the analyst to provide a statistical overview of the key features of texts, to compare them (looking at change over time, for example) and to select illustrat…

Anomaly detection in dynamic systems using weak estimators

2011

Accepted version of an article from the journal: ACM transactions on internet technology. Published version available from the ACM: http://dx.doi.org/10.1145/1993083.1993086 Anomaly detection involves identifying observations that deviate from the normal behavior of a system. One of the ways to achieve this is by identifying the phenomena that characterize “normal” observations. Subsequently, based on the characteristics of data learned from the “normal” observations, new observations are classified as being either “normal” or not. Most state-of-the-art approaches, especially those which belong to the family of parameterized statistical schemes, work under the assumption that the underlying…

Priority Based Coordinated Electric Vehicle Charging System for Heterogeneous Traffic

2020

Despite the environmental and health merits associated with Electric vehicles (EVs), a massive deployment of EVs tends to create new technical and economic challenges for power systems. This is being addressed with different coordinated charging schemes where the charging coordination is distributed across multiple EVs and/or aggregators based on different objectives. This work analyzes an algorithm which maximize the operational profit of a charging station with a high charging station utilization while adhering all the constraints enforced by the utility grid. And it is analyzed the performance of the coordinated charging scheme which facilitates heterogeneous EV users whose arrival is un…

Adversarial reverse mapping of equilibrated condensed-phase molecular structures

2020

A tight and consistent link between resolutions is crucial to further expand the impact of multiscale modeling for complex materials. We herein tackle the generation of condensed molecular structures as a refinement -- backmapping -- of a coarse-grained structure. Traditional schemes start from a rough coarse-to-fine mapping and perform further energy minimization and molecular dynamics simulations to equilibrate the system. In this study we introduce DeepBackmap: A deep neural network based approach to directly predict equilibrated molecular structures for condensed-phase systems. We use generative adversarial networks to learn the Boltzmann distribution from training data and realize reve…

Drug Activity Characterization Using One-Class Support Vector Machines with Counterexamples

2013

The problem of detecting chemical activity in drugs from its molecular description constitutes a challenging and hard learning task. The corresponding prediction problem can be tackled either as a binary classification problem (active versus inactive compounds) or as a one class problem. The first option leads usually to better prediction results when measured over small and fixed databases while the second could potentially lead to a much better characterization of the active class which could be more important in more realistic settings. In this paper, a comparison of these two options is presented when support vector models are used as predictors.

Microstructure–property relation and machine learning prediction of hole expansion capacity of high-strength steels

2021

Abstract The relationship between microstructure features and mechanical properties plays an important role in the design of materials and improvement of properties. Hole expansion capacity plays a fundamental role in defining the formability of metal sheets. Due to the complexity of the experimental procedure of testing hole expansion capacity, where many influencing factors contribute to the resulting values, the relationship between microstructure features and hole expansion capacity and the complexity of this relation is not yet fully understood. In the present study, an experimental dataset containing the phase constituents of 55 microstructures as well as corresponding properties, su…

Improving the QM/MM Description of Chemical Processes:  A Dual Level Strategy To Explore the Potential Energy Surface in Very Large Systems.

2005

Potential energy surfaces are fundamental tools for the analysis of reaction mechanisms. The accuracy of these surfaces for reactions in very large systems is often limited by the size of the system even if hybrid quantum mechanics/molecular mechanics (QM/MM) strategies are employed. The large number of degrees of freedom of the system requires hundreds or even thousands of optimization steps to reach convergence. Reactions in condensed media (such as enzymes or solutions) are thus usually restricted to be analyzed using low level quantum mechanical methods, thus introducing a source of error in the description of the QM region. In this paper, an alternative method is proposed, coupled to t…

Computational strategies for the design of new enzymatic functions

2015

In this contribution, recent developments in the design of biocatalysts are reviewed with particular emphasis in the de novo strategy. Studies based on three different reactions, Kemp elimination, Diels–Alder and Retro-Aldolase, are used to illustrate different success achieved during the last years. Finally, a section is devoted to the particular case of designed metalloenzymes. As a general conclusion, the interplay between new and more sophisticated engineering protocols and computational methods, based on molecular dynamics simulations with Quantum Mechanics/Molecular Mechanics potentials and fully flexible models, seems to constitute the bed rock for present and future successful desig…

Risk issues for foreign software firms in China

2007

Wireless MAC processors: programming MAC protocols on commodity hardware

2012

Programmable wireless platforms aim at responding to the quest for wireless access flexibility and adaptability. This paper introduces the notion of wireless MAC processors. Instead of implementing a specific MAC protocol stack, Wireless MAC processors do support a set of Medium Access Control “commands” which can be run-time composed (programmed) through software-defined state machines, thus providing the desired MAC protocol operation. We clearly distinguish from related work in this area as, unlike other works which rely on dedicated DSPs or programmable hardware platforms, we experimentally prove the feasibility of the wireless MAC processor concept over ultra-cheap commodity WLAN hardw…