21,755 research outputs found

    Graduate Catalog of Studies, 2023-2024

    Get PDF

    Computer-Aided Drug Design and Drug Discovery: A Prospective Analysis

    Get PDF
    In the dynamic landscape of drug discovery, Computer-Aided Drug Design (CADD) emerges as a transformative force, bridging the realms of biology and technology. This paper overviews CADDs historical evolution, categorization into structure-based and ligand-based approaches, and its crucial role in rationalizing and expediting drug discovery. As CADD advances, incorporating diverse biological data and ensuring data privacy become paramount. Challenges persist, demanding the optimization of algorithms and robust ethical frameworks. Integrating Machine Learning and Artificial Intelligence amplifies CADDs predictive capabilities, yet ethical considerations and scalability challenges linger. Collaborative efforts and global initiatives, exemplified by platforms like Open-Source Malaria, underscore the democratization of drug discovery. The convergence of CADD with personalized medicine offers tailored therapeutic solutions, though ethical dilemmas and accessibility concerns must be navigated. Emerging technologies like quantum computing, immersive technologies, and green chemistry promise to redefine the future of CADD. The trajectory of CADD, marked by rapid advancements, anticipates challenges in ensuring accuracy, addressing biases in AI, and incorporating sustainability metrics. This paper concludes by highlighting the need for proactive measures in navigating the ethical, technological, and educational frontiers of CADD to shape a healthier, brighter future in drug discovery

    Deep generative models for network data synthesis and monitoring

    Get PDF
    Measurement and monitoring are fundamental tasks in all networks, enabling the down-stream management and optimization of the network. Although networks inherently have abundant amounts of monitoring data, its access and effective measurement is another story. The challenges exist in many aspects. First, the inaccessibility of network monitoring data for external users, and it is hard to provide a high-fidelity dataset without leaking commercial sensitive information. Second, it could be very expensive to carry out effective data collection to cover a large-scale network system, considering the size of network growing, i.e., cell number of radio network and the number of flows in the Internet Service Provider (ISP) network. Third, it is difficult to ensure fidelity and efficiency simultaneously in network monitoring, as the available resources in the network element that can be applied to support the measurement function are too limited to implement sophisticated mechanisms. Finally, understanding and explaining the behavior of the network becomes challenging due to its size and complex structure. Various emerging optimization-based solutions (e.g., compressive sensing) or data-driven solutions (e.g. deep learning) have been proposed for the aforementioned challenges. However, the fidelity and efficiency of existing methods cannot yet meet the current network requirements. The contributions made in this thesis significantly advance the state of the art in the domain of network measurement and monitoring techniques. Overall, we leverage cutting-edge machine learning technology, deep generative modeling, throughout the entire thesis. First, we design and realize APPSHOT , an efficient city-scale network traffic sharing with a conditional generative model, which only requires open-source contextual data during inference (e.g., land use information and population distribution). Second, we develop an efficient drive testing system — GENDT, based on generative model, which combines graph neural networks, conditional generation, and quantified model uncertainty to enhance the efficiency of mobile drive testing. Third, we design and implement DISTILGAN, a high-fidelity, efficient, versatile, and real-time network telemetry system with latent GANs and spectral-temporal networks. Finally, we propose SPOTLIGHT , an accurate, explainable, and efficient anomaly detection system of the Open RAN (Radio Access Network) system. The lessons learned through this research are summarized, and interesting topics are discussed for future work in this domain. All proposed solutions have been evaluated with real-world datasets and applied to support different applications in real systems

    Flood dynamics derived from video remote sensing

    Get PDF
    Flooding is by far the most pervasive natural hazard, with the human impacts of floods expected to worsen in the coming decades due to climate change. Hydraulic models are a key tool for understanding flood dynamics and play a pivotal role in unravelling the processes that occur during a flood event, including inundation flow patterns and velocities. In the realm of river basin dynamics, video remote sensing is emerging as a transformative tool that can offer insights into flow dynamics and thus, together with other remotely sensed data, has the potential to be deployed to estimate discharge. Moreover, the integration of video remote sensing data with hydraulic models offers a pivotal opportunity to enhance the predictive capacity of these models. Hydraulic models are traditionally built with accurate terrain, flow and bathymetric data and are often calibrated and validated using observed data to obtain meaningful and actionable model predictions. Data for accurately calibrating and validating hydraulic models are not always available, leaving the assessment of the predictive capabilities of some models deployed in flood risk management in question. Recent advances in remote sensing have heralded the availability of vast video datasets of high resolution. The parallel evolution of computing capabilities, coupled with advancements in artificial intelligence are enabling the processing of data at unprecedented scales and complexities, allowing us to glean meaningful insights into datasets that can be integrated with hydraulic models. The aims of the research presented in this thesis were twofold. The first aim was to evaluate and explore the potential applications of video from air- and space-borne platforms to comprehensively calibrate and validate two-dimensional hydraulic models. The second aim was to estimate river discharge using satellite video combined with high resolution topographic data. In the first of three empirical chapters, non-intrusive image velocimetry techniques were employed to estimate river surface velocities in a rural catchment. For the first time, a 2D hydraulicvmodel was fully calibrated and validated using velocities derived from Unpiloted Aerial Vehicle (UAV) image velocimetry approaches. This highlighted the value of these data in mitigating the limitations associated with traditional data sources used in parameterizing two-dimensional hydraulic models. This finding inspired the subsequent chapter where river surface velocities, derived using Large Scale Particle Image Velocimetry (LSPIV), and flood extents, derived using deep neural network-based segmentation, were extracted from satellite video and used to rigorously assess the skill of a two-dimensional hydraulic model. Harnessing the ability of deep neural networks to learn complex features and deliver accurate and contextually informed flood segmentation, the potential value of satellite video for validating two dimensional hydraulic model simulations is exhibited. In the final empirical chapter, the convergence of satellite video imagery and high-resolution topographical data bridges the gap between visual observations and quantitative measurements by enabling the direct extraction of velocities from video imagery, which is used to estimate river discharge. Overall, this thesis demonstrates the significant potential of emerging video-based remote sensing datasets and offers approaches for integrating these data into hydraulic modelling and discharge estimation practice. The incorporation of LSPIV techniques into flood modelling workflows signifies a methodological progression, especially in areas lacking robust data collection infrastructure. Satellite video remote sensing heralds a major step forward in our ability to observe river dynamics in real time, with potentially significant implications in the domain of flood modelling science

    Computational Analyses of Metagenomic Data

    Get PDF
    Metagenomics studies the collective microbial genomes extracted from a particular environment without requiring the culturing or isolation of individual genomes, addressing questions revolving around the composition, functionality, and dynamics of microbial communities. The intrinsic complexity of metagenomic data and the diversity of applications call for efficient and accurate computational methods in data handling. In this thesis, I present three primary projects that collectively focus on the computational analysis of metagenomic data, each addressing a distinct topic. In the first project, I designed and implemented an algorithm named Mapbin for reference-free genomic binning of metagenomic assemblies. Binning aims to group a mixture of genomic fragments based on their genome origin. Mapbin enhances binning results by building a multilayer network that combines the initial binning, assembly graph, and read-pairing information from paired-end sequencing data. The network is further partitioned by the community-detection algorithm, Infomap, to yield a new binning result. Mapbin was tested on multiple simulated and real datasets. The results indicated an overall improvement in the common binning quality metrics. The second and third projects are both derived from ImMiGeNe, a collaborative and multidisciplinary study investigating the interplay between gut microbiota, host genetics, and immunity in stem-cell transplantation (SCT) patients. In the second project, I conducted microbiome analyses for the metagenomic data. The workflow included the removal of contaminant reads and multiple taxonomic and functional profiling. The results revealed that the SCT recipients' samples yielded significantly fewer reads with heavy contamination of the host DNA, and their microbiomes displayed evident signs of dysbiosis. Finally, I discussed several inherent challenges posed by extremely low levels of target DNA and high levels of contamination in the recipient samples, which cannot be rectified solely through bioinformatics approaches. The primary goal of the third project is to design a set of primers that can be used to cover bacterial flagellin genes present in the human gut microbiota. Considering the notable diversity of flagellins, I incorporated a method to select representative bacterial flagellin gene sequences, a heuristic approach based on established primer design methods to generate a degenerate primer set, and a selection method to filter genes unlikely to occur in the human gut microbiome. As a result, I successfully curated a reduced yet representative set of primers that would be practical for experimental implementation

    Applications of Deep Learning Models in Financial Forecasting

    Get PDF
    In financial markets, deep learning techniques sparked a revolution, reshaping conventional approaches and amplifying predictive capabilities. This thesis explored the applications of deep learning models to unravel insights and methodologies aimed at advancing financial forecasting. The crux of the research problem lies in the applications of predictive models within financial domains, characterised by high volatility and uncertainty. This thesis investigated the application of advanced deep-learning methodologies in the context of financial forecasting, addressing the challenges posed by the dynamic nature of financial markets. These challenges were tackled by exploring a range of techniques, including convolutional neural networks (CNNs), long short-term memory networks (LSTMs), autoencoders (AEs), and variational autoencoders (VAEs), along with approaches such as encoding financial time series into images. Through analysis, methodologies such as transfer learning, convolutional neural networks, long short-term memory networks, generative modelling, and image encoding of time series data were examined. These methodologies collectively offered a comprehensive toolkit for extracting meaningful insights from financial data. The present work investigated the practicality of a deep learning CNN-LSTM model within the Directional Change framework to predict significant DC events—a task crucial for timely decisionmaking in financial markets. Furthermore, the potential of autoencoders and variational autoencoders to enhance financial forecasting accuracy and remove noise from financial time series data was explored. Leveraging their capacity within financial time series, these models offered promising avenues for improved data representation and subsequent forecasting. To further contribute to financial prediction capabilities, a deep multi-model was developed that harnessed the power of pre-trained computer vision models. This innovative approach aimed to predict the VVIX, utilising the cross-disciplinary synergy between computer vision and financial forecasting. By integrating knowledge from these domains, novel insights into the prediction of market volatility were provided

    Multi-epoch machine learning for galaxy formation

    Get PDF
    In this thesis I utilise a range of machine learning techniques in conjunction with hydrodynamical cosmological simulations. In Chapter 2 I present a novel machine learning method for predicting the baryonic properties of dark matter only subhalos taken from N-body simulations. The model is built using a tree-based algorithm and incorporates subhalo properties over a wide range of redshifts as its input features. I train the model using a hydrodynamical simulation which enables it to predict black hole mass, gas mass, magnitudes, star formation rate, stellar mass, and metallicity. This new model surpasses the performance of previous models. Furthermore, I explore the predictive power of each input property by looking at feature importance scores from the tree-based model. By applying the method to the LEGACY N-body simulation I generate a large volume mock catalog of the quasar population at z=3. By comparing this mock catalog with observations, I demonstrate that the IllustrisTNG subgrid model for black holes is not accurately capturing the growth of the most massive objects. In Chapter 3 I apply my method to investigate the evolution of galaxy properties in different simulations, and in various environments within a single simulation. By comparing the Illustris, EAGLE, and TNG simulations I show that subgrid model physics plays a more significant role than the choice of hydrodynamics method. Using the CAMELS simulation suite I consider the impact of cosmological and astrophysical parameters on the buildup of stellar mass within the TNG and SIMBA models. In the final chapter I apply a combination of neural networks and symbolic regression methods to construct a semi-analytic model which reproduces the galaxy population from a cosmological simulation. The neural network based approach is capable of producing a more accurate population than a previous method of binning based on halo mass. The equations resulting from symbolic regression are found to be a good approximation of the neural network

    Faster inference from state space models via GPU computing

    Get PDF
    Funding: C.F.-J. is funded via a doctoral scholarship from the University of St Andrews, School of Mathematics and Statistics.Inexpensive Graphics Processing Units (GPUs) offer the potential to greatly speed up computation by employing their massively parallel architecture to perform arithmetic operations more efficiently. Population dynamics models are important tools in ecology and conservation. Modern Bayesian approaches allow biologically realistic models to be constructed and fitted to multiple data sources in an integrated modelling framework based on a class of statistical models called state space models. However, model fitting is often slow, requiring hours to weeks of computation. We demonstrate the benefits of GPU computing using a model for the population dynamics of British grey seals, fitted with a particle Markov chain Monte Carlo algorithm. Speed-ups of two orders of magnitude were obtained for estimations of the log-likelihood, compared to a traditional ‘CPU-only’ implementation, allowing for an accurate method of inference to be used where this was previously too computationally expensive to be viable. GPU computing has enormous potential, but one barrier to further adoption is a steep learning curve, due to GPUs' unique hardware architecture. We provide a detailed description of hardware and software setup, and our case study provides a template for other similar applications. We also provide a detailed tutorial-style description of GPU hardware architectures, and examples of important GPU-specific programming practices.Publisher PDFPeer reviewe
    corecore