Computational approaches to the visual validation of 3D virtual environments

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.

Projecting Computational Sense of Self: A Study of Transition in a Chronic Illness Online Community

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.

Computational design of cyclic nitroxides as efficient redox mediators for dye-sensitized solar cells

Cyclic nitroxide radicals represent promising alternatives to the iodine-based redox mediator commonly used in dye-sensitized solar cells (DSSCs). To date DSSCs with nitroxide-based redox mediators have achieved energy conversion efficiencies of just over 5 % but efficiencies of over 15 % might be achievable, given an appropriate mediator. The efficacy of the mediator depends upon two main factors: it must reversibly undergo one-electron oxidation and it must possess an oxidation potential in a range of 0.600-0.850 V (vs. a standard hydrogen electrode (SHE) in acetonitrile at 25 °C). Herein, we have examined the effect that structural modifications have on the value of the oxidation potential of cyclic nitroxides as well as the reversibility of the oxidation process. These included alterations to the N-containing skeleton (pyrrolidine, piperidine, isoindoline, azaphenalene, etc.), as well as the introduction of different substituents (alkyl-, methoxy-, amino-, carboxy-, etc.) to the ring. Standard oxidation potentials were calculated using high-level ab initio methodology that was demonstrated to be very accurate (with a mean absolute deviation from experimental values of only 16 mV). An optimal value of 1.45 for the electrostatic scaling factor for UAKS radii in acetonitrile solution was obtained. Established trends in the values of oxidation potentials were used to guide molecular design of stable nitroxides with desired E° ox and a number of compounds were suggested for potential use as enhanced redox mediators in DSSCs. Copyright © 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Computational fluid dynamic analysis of intracranial aneurysm bleb Formation (NS26P)

Purpose: The management of unruptured aneurysms remains controversial as treatment infers potential significant risk to the currently well patient. The decision to treat is based upon aneurysm location, size and abnormal morphology (e.g. bleb formation). A method to predict bleb formation would thus help stratify patient treatment. Our study aims to investigate possible associations between intra-aneurysmal flow dynamics and bleb formation within intracranial aneurysms. Competing theories on aetiology appear in the literature. Our purpose is to further clarify this issue. Methodology: We recruited data from 3D rotational angiograms (3DRA) of 30 patients with cerebral aneurysms and bleb formation. Models representing aneurysms pre-bleb formation were reconstructed by digitally removing the bleb, then computational fluid dynamics simulations were run on both pre and post bleb models. Pulsatile flow conditions and standard boundary conditions were imposed. Results: Aneurysmal flow structure, impingement regions, wall shear stress magnitude and gradients were produced for all models. Correlation of these parameters with bleb formation was sought. Certain CFD parameters show significant inter patient variability, making statistically significant correlation difficult on the partial data subset obtained currently. Conclusion: CFD models are readily producible from 3DRA data. Preliminary results indicate bleb formation appears to be related to regions of high wall shear stress and direct impingement regions of the aneurysm wall.

Computational experiments involving population size for FPGA-based implementation of a GA for the TSP

The feasibility of using an in-hardware implementation of a genetic algorithm (GA) to solve the computationally expensive travelling salesman problem (TSP) is explored, especially in regard to hardware resource requirements for problem and population sizes. We investigate via numerical experiments whether a small population size might prove sufficient to obtain reasonable quality solutions for the TSP, thereby permitting relatively resource efficient hardware implementation on field programmable gate arrays (FPGAs). Software experiments on two TSP benchmarks involving 48 and 532 cities were used to explore the extent to which population size can be reduced without compromising solution quality, and results show that a GA allowed to run for a large number of generations with a smaller population size can yield solutions of comparable quality to those obtained using a larger population. This finding is then used to investigate feasible problem sizes on a targeted Virtex-7 vx485T-2 FPGA platform via exploration of hardware resource requirements for memory and data flow operations.

V1-inspired features induce a weighted margin in SVMs

Image representations derived from simplified models of the primary visual cortex (V1), such as HOG and SIFT, elicit good performance in a myriad of visual classification tasks including object recognition/detection, pedestrian detection and facial expression classification. A central question in the vision, learning and neuroscience communities regards why these architectures perform so well. In this paper, we offer a unique perspective to this question by subsuming the role of V1-inspired features directly within a linear support vector machine (SVM). We demonstrate that a specific class of such features in conjunction with a linear SVM can be reinterpreted as inducing a weighted margin on the Kronecker basis expansion of an image. This new viewpoint on the role of V1-inspired features allows us to answer fundamental questions on the uniqueness and redundancies of these features, and offer substantial improvements in terms of computational and storage efficiency.

Preface to the proceedings of the 16th Computational Techniques and Applications Conference

CTAC2012 was the 16th biennial Computational Techniques and Applications Conference, and took place at Queensland University of Technology from 23 - 26 September, 2012. The ANZIAM Special Interest Group in Computational Techniques and Applications is responsible for the CTAC meetings, the first of which was held in 1981.

A web application to perform linkage disequilibrium and linkage analyses on a computational grid

Motivation: Unravelling the genetic architecture of complex traits requires large amounts of data, sophisticated models and large computational resources. The lack of user-friendly software incorporating all these requisites is delaying progress in the analysis of complex traits. Methods: Linkage disequilibrium and linkage analysis (LDLA) is a high-resolution gene mapping approach based on sophisticated mixed linear models, applicable to any population structure. LDLA can use population history information in addition to pedigree and molecular markers to decompose traits into genetic components. Analyses are distributed in parallel over a large public grid of computers in the UK. Results: We have proven the performance of LDLA with analyses of simulated data. There are real gains in statistical power to detect quantitative trait loci when using historical information compared with traditional linkage analysis. Moreover, the use of a grid of computers significantly increases computational speed, hence allowing analyses that would have been prohibitive on a single computer. © The Author 2009. Published by Oxford University Press. All rights reserved.

Dots versus antidots : computational exploration of structure, magnetism, and half-metallicity in boron−nitride nanostructures

Triangle-shaped nanohole, nanodot, and lattice antidot structures in hexagonal boron-nitride (h-BN) monolayer sheets are characterized with density functional theory calculations utilizing the local spin density approximation. We find that such structures may exhibit very large magnetic moments and associated spin splitting. N-terminated nanodots and antidots show strong spin anisotropy around the Fermi level, that is, half-metallicity. While B-terminated nanodots are shown to lack magnetism due to edge reconstruction, B-terminated nanoholes can retain magnetic character due to the enhanced structural stability of the surrounding two-dimensional matrix. In spite of significant lattice contraction due to the presence of multiple holes, antidot super lattices are predicted to be stable, exhibiting amplified magnetism as well as greatly enhanced half-metallicity. Collectively, the results indicate new opportunities for designing h-BNbased nanoscale devices with potential applications in the areas of spintronics, light emission, and photocatalysis.

Nitrogen removal from natural gas using solid boron : A first-principles computational study

Selective separation of nitrogen (N2) from methane (CH4) is highly significant in natural gas purification, and it is very challenging to achieve this because of their nearly identical size (the molecular diameters of N2 and CH4 are 3.64 Å and 3.80 Å, respectively). Here we theoretically study the adsorption of N2 and CH4 on B12 cluster and solid boron surfaces a-B12 and c-B28. Our results show that these electron-deficiency boron materials have higher selectivity in adsorbing and capturing N2 than CH4, which provides very useful information for experimentally exploiting boron materials for natural gas purification.

Chemically modified ribbon edge stimulated H2 dissociation: A first-principles computational study

First-principles computational studies indicate that (B, N, or O)-doped graphene ribbon edges can substantially reduce the energy barrier for H2 dissociative adsorption. The low barrier is competitive with many widely used metal or metal oxide catalysts. This suggests that suitably functionalized graphene architectures are promising metal-free alternatives for low-cost catalytic processes.

Cryptographic techniques for managing computational effort

Availability has become a primary goal of information security and is as significant as other goals, in particular, confidentiality and integrity. Maintaining availability of essential services on the public Internet is an increasingly difficult task in the presence of sophisticated attackers. Attackers may abuse limited computational resources of a service provider and thus managing computational costs is a key strategy for achieving the goal of availability. In this thesis we focus on cryptographic approaches for managing computational costs, in particular computational effort. We focus on two cryptographic techniques: computational puzzles in cryptographic protocols and secure outsourcing of cryptographic computations. This thesis contributes to the area of cryptographic protocols in the following ways. First we propose the most efficient puzzle scheme based on modular exponentiations which, unlike previous schemes of the same type, involves only a few modular multiplications for solution verification; our scheme is provably secure. We then introduce a new efficient gradual authentication protocol by integrating a puzzle into a specific signature scheme. Our software implementation results for the new authentication protocol show that our approach is more efficient and effective than the traditional RSA signature-based one and improves the DoSresilience of Secure Socket Layer (SSL) protocol, the most widely used security protocol on the Internet. Our next contributions are related to capturing a specific property that enables secure outsourcing of cryptographic tasks in partial-decryption. We formally define the property of (non-trivial) public verifiability for general encryption schemes, key encapsulation mechanisms (KEMs), and hybrid encryption schemes, encompassing public-key, identity-based, and tag-based encryption avors. We show that some generic transformations and concrete constructions enjoy this property and then present a new public-key encryption (PKE) scheme having this property and proof of security under the standard assumptions. Finally, we combine puzzles with PKE schemes for enabling delayed decryption in applications such as e-auctions and e-voting. For this we first introduce the notion of effort-release PKE (ER-PKE), encompassing the well-known timedrelease encryption and encapsulated key escrow techniques. We then present a security model for ER-PKE and a generic construction of ER-PKE complying with our security notion.

Computational study of methyl derivatives of ammonia borane for hydrogen storage

The structures and thermodynamic properties of methyl derivatives of ammonia–borane (BH3NH3, AB) have been studied with the frameworks of density functional theory and second-order Møller–Plesset perturbation theory. It is found that, with respect to pure AB, methyl ammonia–boranes show higher complexation energies and lower reaction enthalpies for the release of H2, together with a slight increment of the activation barrier. These results indicate that the methyl substitution can enhance the reversibility of the system and prevent the formation of BH3/NH3, but no enhancement of the release rate of H2 can be expected.

Addition of diazomethane to armchair single-walled carbon nanotubes and their reaction sequences : A computational study

The sidewall additions of diazomethane to (n, n), n = 3–10 armchair single-walled carbon nanotubes (SWCNTs) on two different orientations of C–C bonds have been studied using the ONIOM(B3LYP/6-31G(d):PM3) approach. The binding energies of SWCNTs complexes with CH2N2, CH2 and their transition-state structures were computed at the B3LYP/6-31G(d) level. The effects of diameters of armchair SWCNTs on their binding energies were studied. Relative reactivities of all the SWCNTs and their complexes based on their frontier orbital energies gaps are reported.

Automated proofs of computational indistinguishability

We present a tool for automatic analysis of computational indistinguishability between two strings of information. This is designed as a generic tool for proving cryptographic security based on a formalism that provides computational soundness preservation. The tool has been implemented and tested successfully with several cryptographic schemes.