948 resultados para Computational Chemistry, Modeling


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Increasingly, studies are reported that examine how conceptual modeling is conducted in practice. Yet, typically the studies to date have examined in isolation how modeling grammars can be, or are, used to develop models of information systems or organizational processes, without considering that such modeling is typically done by means of a modeling tool that extends the modeling functionality offered by a grammar through complementary features. This paper extends the literature by examining how the use of seven different features of modeling tools affects usage beliefs users develop when using modeling grammars for process modeling. We show that five distinct tool features positively affect usefulness, ease of use and satisfaction beliefs of users. We offer a number of interpretations about the findings. We also describe how the results inform decisions of relevance to developers of modeling tools as well as managers in charge for making modeling-related investment decisions.

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Two-party key exchange (2PKE) protocols have been rigorously analyzed under various models considering different adversarial actions. However, the analysis of group key exchange (GKE) protocols has not been as extensive as that of 2PKE protocols. Particularly, an important security attribute called key compromise impersonation (KCI) resilience has been completely ignored for the case of GKE protocols. Informally, a protocol is said to provide KCI resilience if the compromise of the long-term secret key of a protocol participant A does not allow the adversary to impersonate an honest participant B to A. In this paper, we argue that KCI resilience for GKE protocols is at least as important as it is for 2PKE protocols. Our first contribution is revised definitions of security for GKE protocols considering KCI attacks by both outsider and insider adversaries. We also give a new proof of security for an existing two-round GKE protocol under the revised security definitions assuming random oracles. We then show how to achieve insider KCIR in a generic way using a known compiler in the literature. As one may expect, this additional security assurance comes at the cost of an extra round of communication. Finally, we show that a few existing protocols are not secure against outsider KCI attacks. The attacks on these protocols illustrate the necessity of considering KCI resilience for GKE protocols.

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At the beginning of the pandemic (H1N1) 2009 outbreak, we estimated the potential surge in demand for hospital-based services in 4 Health Service Districts of Queensland, Australia, using the FluSurge model. Modifications to the model were made on the basis of emergent evidence and results provided to local hospitals to inform resource planning for the forthcoming pandemic. To evaluate the fit of the model, a comparison between the model's predictions and actual hospitalizations was made. In early 2010, a Web-based survey was undertaken to evaluate the model's usefulness. Predictions based on modified assumptions arising from the new pandemic gained better fit than results from the default model. The survey identified that the modeling support was helpful and useful to service planning for local hospitals. Our research illustrates an integrated framework involving post hoc comparison and evaluation for implementing epidemiologic modeling in response to a public health emergency.

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Quantum theory has recently been employed to further advance the theory of information retrieval (IR). A challenging research topic is to investigate the so called quantum-like interference in users’ relevance judgement process, where users are involved to judge the relevance degree of each document with respect to a given query. In this process, users’ relevance judgement for the current document is often interfered by the judgement for previous documents, due to the interference on users’ cognitive status. Research from cognitive science has demonstrated some initial evidence of quantum-like cognitive interference in human decision making, which underpins the user’s relevance judgement process. This motivates us to model such cognitive interference in the relevance judgement process, which in our belief will lead to a better modeling and explanation of user behaviors in relevance judgement process for IR and eventually lead to more user-centric IR models. In this paper, we propose to use probabilistic automaton(PA) and quantum finite automaton (QFA), which are suitable to represent the transition of user judgement states, to dynamically model the cognitive interference when the user is judging a list of documents.

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The design of artificial intelligence in computer games is an important component of a player's game play experience. As games are becoming more life-like and interactive, the need for more realistic game AI will increase. This is particularly the case with respect to AI that simulates how human players act, behave and make decisions. The purpose of this research is to establish a model of player-like behavior that may be effectively used to inform the design of artificial intelligence to more accurately mimic a player's decision making process. The research uses a qualitative analysis of player opinions and reactions while playing a first person shooter video game, with recordings of their in game actions, speech and facial characteristics. The initial studies provide player data that has been used to design a model of how a player behaves.

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Virtual environments can provide, through digital games and online social interfaces, extremely exciting forms of interactive entertainment. Because of their capability in displaying and manipulating information in natural and intuitive ways, such environments have found extensive applications in decision support, education and training in the health and science domains amongst others. Currently, the burden of validating both the interactive functionality and visual consistency of a virtual environment content is entirely carried out by developers and play-testers. While considerable research has been conducted in assisting the design of virtual world content and mechanics, to date, only limited contributions have been made regarding the automatic testing of the underpinning graphics software and hardware. The aim of this thesis is to determine whether the correctness of the images generated by a virtual environment can be quantitatively defined, and automatically measured, in order to facilitate the validation of the content. In an attempt to provide an environment-independent definition of visual consistency, a number of classification approaches were developed. First, a novel model-based object description was proposed in order to enable reasoning about the color and geometry change of virtual entities during a play-session. From such an analysis, two view-based connectionist approaches were developed to map from geometry and color spaces to a single, environment-independent, geometric transformation space; we used such a mapping to predict the correct visualization of the scene. Finally, an appearance-based aliasing detector was developed to show how incorrectness too, can be quantified for debugging purposes. Since computer games heavily rely on the use of highly complex and interactive virtual worlds, they provide an excellent test bed against which to develop, calibrate and validate our techniques. Experiments were conducted on a game engine and other virtual worlds prototypes to determine the applicability and effectiveness of our algorithms. The results show that quantifying visual correctness in virtual scenes is a feasible enterprise, and that effective automatic bug detection can be performed through the techniques we have developed. We expect these techniques to find application in large 3D games and virtual world studios that require a scalable solution to testing their virtual world software and digital content.

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We report on analysis of discussions in an online community of people with chronic illness using socio-cognitively motivated, automatically produced semantic spaces. The analysis aims to further the emerging theory of "transition" (how people can learn to incorporate the consequences of illness into their lives). An automatically derived representation of sense of self for individuals is created in the semantic space by the analysis of the email utterances of the community members. The movement over time of the sense of self is visualised, via projection, with respect to axes of "ordinariness" and "extra-ordinariness". Qualitative evaluation shows that the visualisation is paralleled by the transitions of people during the course of their illness. The research aims to progress tools for analysis of textual data to promote greater use of tacit knowledge as found in online virtual communities. We hope it also encourages further interest in representation of sense-of-self.

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Discrete Markov random field models provide a natural framework for representing images or spatial datasets. They model the spatial association present while providing a convenient Markovian dependency structure and strong edge-preservation properties. However, parameter estimation for discrete Markov random field models is difficult due to the complex form of the associated normalizing constant for the likelihood function. For large lattices, the reduced dependence approximation to the normalizing constant is based on the concept of performing computationally efficient and feasible forward recursions on smaller sublattices which are then suitably combined to estimate the constant for the whole lattice. We present an efficient computational extension of the forward recursion approach for the autologistic model to lattices that have an irregularly shaped boundary and which may contain regions with no data; these lattices are typical in applications. Consequently, we also extend the reduced dependence approximation to these scenarios enabling us to implement a practical and efficient non-simulation based approach for spatial data analysis within the variational Bayesian framework. The methodology is illustrated through application to simulated data and example images. The supplemental materials include our C++ source code for computing the approximate normalizing constant and simulation studies.

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Prevailing video adaptation solutions change the quality of the video uniformly throughout the whole frame in the bitrate adjustment process; while region-of-interest (ROI)-based solutions selectively retains the quality in the areas of the frame where the viewers are more likely to pay more attention to. ROI-based coding can improve perceptual quality and viewer satisfaction while trading off some bandwidth. However, there has been no comprehensive study to measure the bitrate vs. perceptual quality trade-off so far. The paper proposes an ROI detection scheme for videos, which is characterized with low computational complexity and robustness, and measures the bitrate vs. quality trade-off for ROI-based encoding using a state-of-the-art H.264/AVC encoder to justify the viability of this type of encoding method. The results from the subjective quality test reveal that ROI-based encoding achieves a significant perceptual quality improvement over the encoding with uniform quality at the cost of slightly more bits. Based on the bitrate measurements and subjective quality assessments, the bitrate and the perceptual quality estimation models for non-scalable ROI-based video coding (AVC) are developed, which are found to be similar to the models for scalable video coding (SVC).

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Recent studies have started to explore context-awareness as a driver in the design of adaptable business processes. The emerging challenge of identifying and considering contextual drivers in the environment of a business process are well understood, however, typical methods used in business process modeling do not yet consider this additional contextual information in their process designs. In this chapter, we describe our research towards innovative and advanced process modeling methods that include mechanisms to incorporate relevant contextual drivers and their impacts on business processes in process design models. We report on our ongoing work with an Australian insurance provider and describe the design science we employed to develop these innovative and useful artifacts as part of a context-aware method framework. We discuss the utility of these artifacts in an application in the claims handling process at the case organization.

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Context-based chemistry education aims to improve student interest and motivation in chemistry by connecting canonical chemistry concepts with real-world contexts. Implementation of context-based chemistry programmes began 20 years ago in an attempt to make the learning of chemistry meaningful for students. This paper reviews such programmes through empirical studies on six international courses, ChemCom (USA), Salters (UK), Industrial Science (Israel), Chemie im Kontext (Germany), Chemistry in Practice (The Netherlands) and PLON (The Netherlands). These studies are categorised through emergent characteristics of: relevance, interest/attitudes motivation and deeper understanding. These characteristics can be found to an extent in a number of other curricular initiatives, such as science-technology-society approaches and problem-based learning or project based science, the latter of which often incorporates an inquiry-based approach to science education. These initiatives in science education are also considered with a focus on the characteristics of these approaches that are emphasised in context-based education. While such curricular studies provide a starting point for discussing context-based approaches in chemistry, to advance our understanding of how students connect canonical science concepts with the real-world context, a new theoretical framework is required. A dialectical sociocultural framework originating in the work of Vygotsky is used as a referent for analysing the complex human interactions that occur in context-based classrooms, providing teachers with recent information about the pedagogical structures and resources that afford students the agency to learn.

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Virtual prototyping emerges as a new technology to replace existing physical prototypes for product evaluation, which are costly and time consuming to manufacture. Virtualization technology allows engineers and ergonomists to perform virtual builds and different ergonomic analyses on a product. Digital Human Modelling (DHM) software packages such as Siemens Jack, often integrate with CAD systems to provide a virtual environment which allows investigation of operator and product compatibility. Although the integration between DHM and CAD systems allows for the ergonomic analysis of anthropometric design, human musculoskeletal, multi-body modelling software packages such as the AnyBody Modelling System (AMS) are required to support physiologic design. They provide muscular force analysis, estimate human musculoskeletal strain and help address human comfort assessment. However, the independent characteristics of the modelling systems Jack and AMS constrain engineers and ergonomists in conducting a complete ergonomic analysis. AMS is a stand alone programming system without a capability to integrate into CAD environments. Jack is providing CAD integrated human-in-the-loop capability, but without considering musculoskeletal activity. Consequently, engineers and ergonomists need to perform many redundant tasks during product and process design. Besides, the existing biomechanical model in AMS uses a simplified estimation of body proportions, based on a segment mass ratio derived scaling approach. This is insufficient to represent user populations anthropometrically correct in AMS. In addition, sub-models are derived from different sources of morphologic data and are therefore anthropometrically inconsistent. Therefore, an interface between the biomechanical AMS and the virtual human model Jack was developed to integrate a musculoskeletal simulation with Jack posture modeling. This interface provides direct data exchange between the two man-models, based on a consistent data structure and common body model. The study assesses kinematic and biomechanical model characteristics of Jack and AMS, and defines an appropriate biomechanical model. The information content for interfacing the two systems is defined and a protocol is identified. The interface program is developed and implemented through Tcl and Jack-script(Python), and interacts with the AMS console application to operate AMS procedures.

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In information retrieval (IR) research, more and more focus has been placed on optimizing a query language model by detecting and estimating the dependencies between the query and the observed terms occurring in the selected relevance feedback documents. In this paper, we propose a novel Aspect Language Modeling framework featuring term association acquisition, document segmentation, query decomposition, and an Aspect Model (AM) for parameter optimization. Through the proposed framework, we advance the theory and practice of applying high-order and context-sensitive term relationships to IR. We first decompose a query into subsets of query terms. Then we segment the relevance feedback documents into chunks using multiple sliding windows. Finally we discover the higher order term associations, that is, the terms in these chunks with high degree of association to the subsets of the query. In this process, we adopt an approach by combining the AM with the Association Rule (AR) mining. In our approach, the AM not only considers the subsets of a query as “hidden” states and estimates their prior distributions, but also evaluates the dependencies between the subsets of a query and the observed terms extracted from the chunks of feedback documents. The AR provides a reasonable initial estimation of the high-order term associations by discovering the associated rules from the document chunks. Experimental results on various TREC collections verify the effectiveness of our approach, which significantly outperforms a baseline language model and two state-of-the-art query language models namely the Relevance Model and the Information Flow model

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Background: Access to cardiac services is essential for appropriate implementation of evidence-based therapies to improve outcomes. The Cardiac Accessibility and Remoteness Index for Australia (Cardiac ARIA) aimed to derive an objective, geographic measure reflecting access to cardiac services. Methods: An expert panel defined an evidence-based clinical pathway. Using Geographic Information Systems (GIS), a numeric/alpha index was developed at two points along the continuum of care. The acute category (numeric) measured the time from the emergency call to arrival at an appropriate medical facility via road ambulance. The aftercare category (alpha) measured access to four basic services (family doctor, pharmacy, cardiac rehabilitation, and pathology services) when a patient returned to their community. Results: The numeric index ranged from 1 (access to principle referral center with cardiac catheterization service ≤ 1 hour) to 8 (no ambulance service, > 3 hours to medical facility, air transport required). The alphabetic index ranged from A (all 4 services available within 1 hour drive-time) to E (no services available within 1 hour). 13.9 million (71%) Australians resided within Cardiac ARIA 1A locations (hospital with cardiac catheterization laboratory and all aftercare within 1 hour). Those outside Cardiac 1A were over-represented by people aged over 65 years (32%) and Indigenous people (60%). Conclusion: The Cardiac ARIA index demonstrated substantial inequity in access to cardiac services in Australia. This methodology can be used to inform cardiology health service planning and the methodology could be applied to other common disease states within other regions of the world.

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This paper studies the missing covariate problem which is often encountered in survival analysis. Three covariate imputation methods are employed in the study, and the effectiveness of each method is evaluated within the hazard prediction framework. Data from a typical engineering asset is used in the case study. Covariate values in some time steps are deliberately discarded to generate an incomplete covariate set. It is found that although the mean imputation method is simpler than others for solving missing covariate problems, the results calculated by it can differ largely from the real values of the missing covariates. This study also shows that in general, results obtained from the regression method are more accurate than those of the mean imputation method but at the cost of a higher computational expensive. Gaussian Mixture Model (GMM) method is found to be the most effective method within these three in terms of both computation efficiency and predication accuracy.