Artificial intelligence for porous organic cages

Porous organic cages are a novel class of molecules with many promising applications, including in separation, sensing, catalysis and gas storage. Despite great promise, discovery of these materials is hampered by a lack of computational tools for exploring their chemical space, and significant expense associated with prediction of their properties. This results in significant synthetic effort being directed toward molecules which do not have targeted properties. This thesis presents multiple computational tools which can aid the discovery and design of these materials by increasing the number of synthetic candidates which are likely to exhibit desired, targeted properties. Firstly, a broadly applicable methodology for the construction of computational models of materials is presented. This facilitates the automated modelling and screening of materials that would otherwise have to be carried out in a more labour-intensive way. Secondly, an evolutionary algorithm is implemented and applied to the design of porous organic cages. The algorithm is capable of producing cages closely matching user-defined design criteria, and its implementation is designed to allow future applications in other fields of material design. Finally, machine learning is used to accurately predict properties of porous organic cages, orders of magnitude faster than has been possible with traditional, simulation-based approaches.Open Acces

Palmprint Identification Based on Generalization of IrisCode

The development of accurate and reliable security systems is a matter of wide interest, and in this context biometrics is seen as a highly effective automatic mechanism for personal identification. Among biometric technologies, IrisCode developed by Daugman in 1993 is regarded as a highly accurate approach, being able to support real-time personal identification of large databases. Since 1993, on the top of IrisCode, different coding methods have been proposed for iris and fingerprint identification. In this research, I extend and generalize IrisCode for real-time secure palmprint identification. PalmCode, the first coding method for palmprint identification developed by me in 2002, directly applied IrisCode to extract phase information of palmprints as features. However, I observe that the PalmCodes from the different palms are similar, having many 45o streaks. Such structural similarities in the PalmCodes of different palms would reduce the individuality of PalmCodes and the performance of palmprint identification systems. To reduce the correlation between PalmCodes, in this thesis, I employ multiple elliptical Gabor filters with different orientations to compute different PalmCodes and merge them to produce a single feature, called Fusion Code. Experimental results demonstrate that Fusion Code performs better than PalmCode. Based on the results of Fusion Code, I further identify that the orientation fields of palmprints are powerful features. Consequently, Competitive Code, which uses real parts of six Gabor filters to estimate the orientation fields, is developed. To embed the properties of IrisCode, such as high speed matching, in Competitive Code, a novel coding scheme and a bitwise angular distance are proposed. Experimental results demonstrate that Competitive Code is much more effective than other palmprint algorithms. Although many coding methods have been developed based on IrisCode for iris and palmprint identification, we lack a detailed analysis of IrisCode. One of the aims of this research is to provide such analysis as a way of better understanding IrisCode, extending the coarse phase representation to a precise phase representation, and uncovering the relationship between IrisCode and other coding methods. This analysis demonstrates that IrisCode is a clustering process with four prototypes; the locus of a Gabor function is a two-dimensional ellipse with respect to a phase parameter and the bitwise hamming distance can be regarded as a bitwise angular distance. In this analysis, I also point out that the theoretical evidence of the imposter binomial distribution of IrisCode is incomplete. I use this analysis to develop a precise phase representation which can enhance iris recognition accuracy and to relate IrisCode and other coding methods. By making use of this analysis, principal component analysis and simulated annealing, near optimal filters for palmprint identification are sought. The near optimal filters perform better than Competitive Code in term of d’ index. Identical twins having the closest genetics-based relationship are expected to have maximum similarity in their biometrics. Classifying identical twins is a challenging problem for some automatic biometric systems. Palmprint has been studied for personal identification for many years. However, genetically identical palmprints have not been studied. I systemically examine Competitive Code on genetically identical palmprints for automatic personal identification and to uncover the genetically related palmprint features. The experimental results show that the three principal lines and some portions of weak lines are genetically related features but our palms still contain rich genetically unrelated features for classifying identical twins. As biometric systems are vulnerable to replay, database and brute-force attacks, such potential attacks must be analyzed before they are massively deployed in security systems. I propose projected multinomial distribution for studying the probability of successfully using brute-force attacks to break into a palmprint system based on Competitive Code. The proposed model indicates that it is computationally infeasible to break into the palmprint system using brute-force attacks. In addition to brute-force attacks, I address the other three security issues: template re-issuances, also called cancellable biometrics, replay attacks, and database attacks. A random orientation filter bank (ROFB) is used to generate cancellable Competitive Codes for templates re-issuances. Secret messages are hidden in templates to prevent replay and database attacks. This technique can be regarded as template watermarking. A series of analyses is provided to evaluate the security levels of the measures

Palmprint Identification Based on Generalization of IrisCode

The development of accurate and reliable security systems is a matter of wide interest, and in this context biometrics is seen as a highly effective automatic mechanism for personal identification. Among biometric technologies, IrisCode developed by Daugman in 1993 is regarded as a highly accurate approach, being able to support real-time personal identification of large databases. Since 1993, on the top of IrisCode, different coding methods have been proposed for iris and fingerprint identification. In this research, I extend and generalize IrisCode for real-time secure palmprint identification. PalmCode, the first coding method for palmprint identification developed by me in 2002, directly applied IrisCode to extract phase information of palmprints as features. However, I observe that the PalmCodes from the different palms are similar, having many 45o streaks. Such structural similarities in the PalmCodes of different palms would reduce the individuality of PalmCodes and the performance of palmprint identification systems. To reduce the correlation between PalmCodes, in this thesis, I employ multiple elliptical Gabor filters with different orientations to compute different PalmCodes and merge them to produce a single feature, called Fusion Code. Experimental results demonstrate that Fusion Code performs better than PalmCode. Based on the results of Fusion Code, I further identify that the orientation fields of palmprints are powerful features. Consequently, Competitive Code, which uses real parts of six Gabor filters to estimate the orientation fields, is developed. To embed the properties of IrisCode, such as high speed matching, in Competitive Code, a novel coding scheme and a bitwise angular distance are proposed. Experimental results demonstrate that Competitive Code is much more effective than other palmprint algorithms. Although many coding methods have been developed based on IrisCode for iris and palmprint identification, we lack a detailed analysis of IrisCode. One of the aims of this research is to provide such analysis as a way of better understanding IrisCode, extending the coarse phase representation to a precise phase representation, and uncovering the relationship between IrisCode and other coding methods. This analysis demonstrates that IrisCode is a clustering process with four prototypes; the locus of a Gabor function is a two-dimensional ellipse with respect to a phase parameter and the bitwise hamming distance can be regarded as a bitwise angular distance. In this analysis, I also point out that the theoretical evidence of the imposter binomial distribution of IrisCode is incomplete. I use this analysis to develop a precise phase representation which can enhance iris recognition accuracy and to relate IrisCode and other coding methods. By making use of this analysis, principal component analysis and simulated annealing, near optimal filters for palmprint identification are sought. The near optimal filters perform better than Competitive Code in term of d’ index. Identical twins having the closest genetics-based relationship are expected to have maximum similarity in their biometrics. Classifying identical twins is a challenging problem for some automatic biometric systems. Palmprint has been studied for personal identification for many years. However, genetically identical palmprints have not been studied. I systemically examine Competitive Code on genetically identical palmprints for automatic personal identification and to uncover the genetically related palmprint features. The experimental results show that the three principal lines and some portions of weak lines are genetically related features but our palms still contain rich genetically unrelated features for classifying identical twins. As biometric systems are vulnerable to replay, database and brute-force attacks, such potential attacks must be analyzed before they are massively deployed in security systems. I propose projected multinomial distribution for studying the probability of successfully using brute-force attacks to break into a palmprint system based on Competitive Code. The proposed model indicates that it is computationally infeasible to break into the palmprint system using brute-force attacks. In addition to brute-force attacks, I address the other three security issues: template re-issuances, also called cancellable biometrics, replay attacks, and database attacks. A random orientation filter bank (ROFB) is used to generate cancellable Competitive Codes for templates re-issuances. Secret messages are hidden in templates to prevent replay and database attacks. This technique can be regarded as template watermarking. A series of analyses is provided to evaluate the security levels of the measures

Recent Application in Biometrics

In the recent years, a number of recognition and authentication systems based on biometric measurements have been proposed. Algorithms and sensors have been developed to acquire and process many different biometric traits. Moreover, the biometric technology is being used in novel ways, with potential commercial and practical implications to our daily activities. The key objective of the book is to provide a collection of comprehensive references on some recent theoretical development as well as novel applications in biometrics. The topics covered in this book reflect well both aspects of development. They include biometric sample quality, privacy preserving and cancellable biometrics, contactless biometrics, novel and unconventional biometrics, and the technical challenges in implementing the technology in portable devices. The book consists of 15 chapters. It is divided into four sections, namely, biometric applications on mobile platforms, cancelable biometrics, biometric encryption, and other applications. The book was reviewed by editors Dr. Jucheng Yang and Dr. Norman Poh. We deeply appreciate the efforts of our guest editors: Dr. Girija Chetty, Dr. Loris Nanni, Dr. Jianjiang Feng, Dr. Dongsun Park and Dr. Sook Yoon, as well as a number of anonymous reviewers

An orientation field approach to modelling fibre-generated spatial point processes

This thesis introduces a new approach to analysing spatial point data clustered along or around a system of curves or fibres with additional background noise. Such data arise in catalogues of galaxy locations, recorded locations of earthquakes, aerial images of minefields, and pore patterns on fingerprints. Finding the underlying curvilinear structure of these point-pattern data sets may not only facilitate a better understanding of how they arise but also aid reconstruction of missing data. We base the space of fibres on the set of integral lines of an orientation field. Using an empirical Bayes approach, we estimate the field of orientations from anisotropic features of the data. The orientation field estimation draws on ideas from tensor field theory (an area recently motivated by the study of magnetic resonance imaging scans), using symmetric positive-definite matrices to estimate local anisotropies in the point pattern through the tensor method. We also propose a new measure of anisotropy, the modified square Fractional Anisotropy, whose statistical properties are estimated for tensors calculated via the tensor method. A continuous-time Markov chain Monte Carlo algorithm is used to draw samples from the posterior distribution of fibres, exploring models with different numbers of clusters, and fitting fibres to the clusters as it proceeds. The Bayesian approach permits inference on various properties of the clusters and associated fibres, and the resulting algorithm performs well on a number of very different curvilinear structures

Imaging and engineering optical localized modes at the nanoscale

In this thesis we experimentally developed high-resolution groundbreaking imaging techniques and novel methods suitable for nanophotonics materials. The experimental results are carefully supported by theory and numerical calculations. We engineered the propagation of light by exploiting devices that strongly localize electromagnetic fields at the nanoscale. The proposed techniques have a large field of application. We deeply investigated ordered and disordered based single and coupled nano-resonators, called photonicmolecules, and develop a laser-assisted local oxidation of the dielectric environment. These results put the basis for an unprecedented investigation of light behaviour in optical nano-resonators. Therefore, they would pave the way for novel devices that exploit the strong coupling regime between single light emitters and localized optical modes

An orientation field approach to modelling fibre-generated spatial point processes

This thesis introduces a new approach to analysing spatial point data clustered along or around a system of curves or fibres with additional background noise. Such data arise in catalogues of galaxy locations, recorded locations of earthquakes, aerial images of minefields, and pore patterns on fingerprints. Finding the underlying curvilinear structure of these point-pattern data sets may not only facilitate a better understanding of how they arise but also aid reconstruction of missing data. We base the space of fibres on the set of integral lines of an orientation field. Using an empirical Bayes approach, we estimate the field of orientations from anisotropic features of the data. The orientation field estimation draws on ideas from tensor field theory (an area recently motivated by the study of magnetic resonance imaging scans), using symmetric positive-definite matrices to estimate local anisotropies in the point pattern through the tensor method. We also propose a new measure of anisotropy, the modified square Fractional Anisotropy, whose statistical properties are estimated for tensors calculated via the tensor method. A continuous-time Markov chain Monte Carlo algorithm is used to draw samples from the posterior distribution of fibres, exploring models with different numbers of clusters, and fitting fibres to the clusters as it proceeds. The Bayesian approach permits inference on various properties of the clusters and associated fibres, and the resulting algorithm performs well on a number of very different curvilinear structures.EThOS - Electronic Theses Online ServiceAarhus universitet. Matematisk institutGBUnited Kingdo

An orientation field approach to modelling fibre-generated spatial point processes

This thesis introduces a new approach to analysing spatial point data clustered along or around a system of curves or fibres with additional background noise. Such data arise in catalogues of galaxy locations, recorded locations of earthquakes, aerial images of minefields, and pore patterns on fingerprints. Finding the underlying curvilinear structure of these point-pattern data sets may not only facilitate a better understanding of how they arise but also aid reconstruction of missing data. We base the space of fibres on the set of integral lines of an orientation field. Using an empirical Bayes approach, we estimate the field of orientations from anisotropic features of the data. The orientation field estimation draws on ideas from tensor field theory (an area recently motivated by the study of magnetic resonance imaging scans), using symmetric positive-definite matrices to estimate local anisotropies in the point pattern through the tensor method. We also propose a new measure of anisotropy, the modified square Fractional Anisotropy, whose statistical properties are estimated for tensors calculated via the tensor method. A continuous-time Markov chain Monte Carlo algorithm is used to draw samples from the posterior distribution of fibres, exploring models with different numbers of clusters, and fitting fibres to the clusters as it proceeds. The Bayesian approach permits inference on various properties of the clusters and associated fibres, and the resulting algorithm performs well on a number of very different curvilinear structures.EThOS - Electronic Theses Online ServiceAarhus universitet. Matematisk institutGBUnited Kingdo