Research and Education in Computational Science and Engineering

Over the past two decades the field of computational science and engineering (CSE) has penetrated both basic and applied research in academia, industry, and laboratories to advance discovery, optimize systems, support decision-makers, and educate the scientific and engineering workforce. Informed by centuries of theory and experiment, CSE performs computational experiments to answer questions that neither theory nor experiment alone is equipped to answer. CSE provides scientists and engineers of all persuasions with algorithmic inventions and software systems that transcend disciplines and scales. Carried on a wave of digital technology, CSE brings the power of parallelism to bear on troves of data. Mathematics-based advanced computing has become a prevalent means of discovery and innovation in essentially all areas of science, engineering, technology, and society; and the CSE community is at the core of this transformation. However, a combination of disruptive developments---including the architectural complexity of extreme-scale computing, the data revolution that engulfs the planet, and the specialization required to follow the applications to new frontiers---is redefining the scope and reach of the CSE endeavor. This report describes the rapid expansion of CSE and the challenges to sustaining its bold advances. The report also presents strategies and directions for CSE research and education for the next decade.Comment: Major revision, to appear in SIAM Revie

Geometric modeling of non-rigid 3D shapes : theory and application to object recognition.

One of the major goals of computer vision is the development of flexible and efficient methods for shape representation. This is true, especially for non-rigid 3D shapes where a great variety of shapes are produced as a result of deformations of a non-rigid object. Modeling these non-rigid shapes is a very challenging problem. Being able to analyze the properties of such shapes and describe their behavior is the key issue in research. Also, considering photometric features can play an important role in many shape analysis applications, such as shape matching and correspondence because it contains rich information about the visual appearance of real objects. This new information (contained in photometric features) and its important applications add another, new dimension to the problem\u27s difficulty. Two main approaches have been adopted in the literature for shape modeling for the matching and retrieval problem, local and global approaches. Local matching is performed between sparse points or regions of the shape, while the global shape approaches similarity is measured among entire models. These methods have an underlying assumption that shapes are rigidly transformed. And Most descriptors proposed so far are confined to shape, that is, they analyze only geometric and/or topological properties of 3D models. A shape descriptor or model should be isometry invariant, scale invariant, be able to capture the fine details of the shape, computationally efficient, and have many other good properties. A shape descriptor or model is needed. This shape descriptor should be: able to deal with the non-rigid shape deformation, able to handle the scale variation problem with less sensitivity to noise, able to match shapes related to the same class even if these shapes have missing parts, and able to encode both the photometric, and geometric information in one descriptor. This dissertation will address the problem of 3D non-rigid shape representation and textured 3D non-rigid shapes based on local features. Two approaches will be proposed for non-rigid shape matching and retrieval based on Heat Kernel (HK), and Scale-Invariant Heat Kernel (SI-HK) and one approach for modeling textured 3D non-rigid shapes based on scale-invariant Weighted Heat Kernel Signature (WHKS). For the first approach, the Laplace-Beltrami eigenfunctions is used to detect a small number of critical points on the shape surface. Then a shape descriptor is formed based on the heat kernels at the detected critical points for different scales. Sparse representation is used to reduce the dimensionality of the calculated descriptor. The proposed descriptor is used for classification via the Collaborative Representation-based Classification with a Regularized Least Square (CRC-RLS) algorithm. The experimental results have shown that the proposed descriptor can achieve state-of-the-art results on two benchmark data sets. For the second approach, an improved method to introduce scale-invariance has been also proposed to avoid noise-sensitive operations in the original transformation method. Then a new 3D shape descriptor is formed based on the histograms of the scale-invariant HK for a number of critical points on the shape at different time scales. A Collaborative Classification (CC) scheme is then employed for object classification. The experimental results have shown that the proposed descriptor can achieve high performance on the two benchmark data sets. An important observation from the experiments is that the proposed approach is more able to handle data under several distortion scenarios (noise, shot-noise, scale, and under missing parts) than the well-known approaches. For modeling textured 3D non-rigid shapes, this dissertation introduces, for the first time, a mathematical framework for the diffusion geometry on textured shapes. This dissertation presents an approach for shape matching and retrieval based on a weighted heat kernel signature. It shows how to include photometric information as a weight over the shape manifold, and it also propose a novel formulation for heat diffusion over weighted manifolds. Then this dissertation presents a new discretization method for the weighted heat kernel induced by the linear FEM weights. Finally, the weighted heat kernel signature is used as a shape descriptor. The proposed descriptor encodes both the photometric, and geometric information based on the solution of one equation. Finally, this dissertation proposes an approach for 3D face recognition based on the front contours of heat propagation over the face surface. The front contours are extracted automatically as heat is propagating starting from a detected set of landmarks. The propagation contours are used to successfully discriminate the various faces. The proposed approach is evaluated on the largest publicly available database of 3D facial images and successfully compared to the state-of-the-art approaches in the literature. This work can be extended to the problem of dense correspondence between non-rigid shapes. The proposed approaches with the properties of the Laplace-Beltrami eigenfunction can be utilized for 3D mesh segmentation. Another possible application of the proposed approach is the view point selection for 3D objects by selecting the most informative views that collectively provide the most descriptive presentation of the surface

Support matrix machine: A review

Support vector machine (SVM) is one of the most studied paradigms in the realm of machine learning for classification and regression problems. It relies on vectorized input data. However, a significant portion of the real-world data exists in matrix format, which is given as input to SVM by reshaping the matrices into vectors. The process of reshaping disrupts the spatial correlations inherent in the matrix data. Also, converting matrices into vectors results in input data with a high dimensionality, which introduces significant computational complexity. To overcome these issues in classifying matrix input data, support matrix machine (SMM) is proposed. It represents one of the emerging methodologies tailored for handling matrix input data. The SMM method preserves the structural information of the matrix data by using the spectral elastic net property which is a combination of the nuclear norm and Frobenius norm. This article provides the first in-depth analysis of the development of the SMM model, which can be used as a thorough summary by both novices and experts. We discuss numerous SMM variants, such as robust, sparse, class imbalance, and multi-class classification models. We also analyze the applications of the SMM model and conclude the article by outlining potential future research avenues and possibilities that may motivate academics to advance the SMM algorithm

Computer-aided whole-cell design:taking a holistic approach by integrating synthetic with systems biology

Computer-aided design for synthetic biology promises to accelerate the rational and robust engineering of biological systems; it requires both detailed and quantitative mathematical and experimental models of the processes to (re)design, and software and tools for genetic engineering and DNA assembly. Ultimately, the increased precision in the design phase will have a dramatic impact on the production of designer cells and organisms with bespoke functions and increased modularity. Computer-aided design strategies require quantitative representations of cells, able to capture multiscale processes and link genotypes to phenotypes. Here, we present a perspective on how whole-cell, multiscale models could transform design-build-test-learn cycles in synthetic biology. We show how these models could significantly aid in the design and learn phases while reducing experimental testing by presenting case studies spanning from genome minimization to cell-free systems, and we discuss several challenges for the realization of our vision. The possibility to describe and build in silico whole-cells offers an opportunity to develop increasingly automatized, precise and accessible computer-aided design tools and strategies throughout novel interdisciplinary collaborations

Scaling Up Large-scale Sparse Learning and Its Application to Medical Imaging

abstract: Large-scale $\ell_1$-regularized loss minimization problems arise in high-dimensional applications such as compressed sensing and high-dimensional supervised learning, including classification and regression problems. In many applications, it remains challenging to apply the sparse learning model to large-scale problems that have massive data samples with high-dimensional features. One popular and promising strategy is to scaling up the optimization problem in parallel. Parallel solvers run multiple cores on a shared memory system or a distributed environment to speed up the computation, while the practical usage is limited by the huge dimension in the feature space and synchronization problems. In this dissertation, I carry out the research along the direction with particular focuses on scaling up the optimization of sparse learning for supervised and unsupervised learning problems. For the supervised learning, I firstly propose an asynchronous parallel solver to optimize the large-scale sparse learning model in a multithreading environment. Moreover, I propose a distributed framework to conduct the learning process when the dataset is distributed stored among different machines. Then the proposed model is further extended to the studies of risk genetic factors for Alzheimer's Disease (AD) among different research institutions, integrating a group feature selection framework to rank the top risk SNPs for AD. For the unsupervised learning problem, I propose a highly efficient solver, termed Stochastic Coordinate Coding (SCC), scaling up the optimization of dictionary learning and sparse coding problems. The common issue for the medical imaging research is that the longitudinal features of patients among different time points are beneficial to study together. To further improve the dictionary learning model, I propose a multi-task dictionary learning method, learning the different task simultaneously and utilizing shared and individual dictionary to encode both consistent and changing imaging features.Dissertation/ThesisDoctoral Dissertation Computer Science 201

Disease diagnosis in smart healthcare: Innovation, technologies and applications

To promote sustainable development, the smart city implies a global vision that merges artificial intelligence, big data, decision making, information and communication technology (ICT), and the internet-of-things (IoT). The ageing issue is an aspect that researchers, companies and government should devote efforts in developing smart healthcare innovative technology and applications. In this paper, the topic of disease diagnosis in smart healthcare is reviewed. Typical emerging optimization algorithms and machine learning algorithms are summarized. Evolutionary optimization, stochastic optimization and combinatorial optimization are covered. Owning to the fact that there are plenty of applications in healthcare, four applications in the field of diseases diagnosis (which also list in the top 10 causes of global death in 2015), namely cardiovascular diseases, diabetes mellitus, Alzheimer’s disease and other forms of dementia, and tuberculosis, are considered. In addition, challenges in the deployment of disease diagnosis in healthcare have been discussed

Going Deep in Medical Image Analysis: Concepts, Methods, Challenges and Future Directions

Medical Image Analysis is currently experiencing a paradigm shift due to Deep Learning. This technology has recently attracted so much interest of the Medical Imaging community that it led to a specialized conference in `Medical Imaging with Deep Learning' in the year 2018. This article surveys the recent developments in this direction, and provides a critical review of the related major aspects. We organize the reviewed literature according to the underlying Pattern Recognition tasks, and further sub-categorize it following a taxonomy based on human anatomy. This article does not assume prior knowledge of Deep Learning and makes a significant contribution in explaining the core Deep Learning concepts to the non-experts in the Medical community. Unique to this study is the Computer Vision/Machine Learning perspective taken on the advances of Deep Learning in Medical Imaging. This enables us to single out `lack of appropriately annotated large-scale datasets' as the core challenge (among other challenges) in this research direction. We draw on the insights from the sister research fields of Computer Vision, Pattern Recognition and Machine Learning etc.; where the techniques of dealing with such challenges have already matured, to provide promising directions for the Medical Imaging community to fully harness Deep Learning in the future