Physical Sciences and Mathematics Commons^™

Extending The Convolution In Graph Neural Networks To Solve Materials Science And Node Classification Problems, Steph-Yves Mike Louis

Theses and Dissertations

The usage of graph to represent one's data in machine learning has grown in popularity in both academia and the industry due to its inherent benefits. With its flexible nature and immediate translation to real life observed objects, graph representation had a considerable contribution in advancing the state-of-the-art performance of machine learning in materials.

In this dissertation proposal, we discuss how machines can learn from graph encoded data and provide excellent results through graph neural networks (GNN). Notably, we focus our adaptation of graph neural networks on three tasks: predicting crystal materials properties, nullifying the negative impact of inferior graph …

Predicting Material Structures And Properties Using Deep Learning And Machine Learning Algorithms, Yuqi Song

Theses and Dissertations

Discovering new materials and understanding their crystal structures and chemical properties are critical tasks in the material sciences. Although computational methodologies such as Density Functional Theory (DFT), provide a convenient means for calculating certain properties of materials or predicting crystal structures when combined with search algorithms, DFT is computationally too demanding for structure prediction and property calculation for most material families, especially for those materials with a large number of atoms. This dissertation aims to address this limitation by developing novel deep learning and machine learning algorithms for effective prediction of material crystal structures and properties. Our data-driven machine learning …

Quadratic Neural Network Architecture As Evaluated Relative To Conventional Neural Network Architecture, Reid Taylor

Senior Theses

Current work in the field of deep learning and neural networks revolves around several variations of the same mathematical model for associative learning. These variations, while significant and exceptionally applicable in the real world, fail to push the limits of modern computational prowess. This research does just that: by leveraging high order tensors in place of 2nd order tensors, quadratic neural networks can be developed and can allow for substantially more complex machine learning models which allow for self-interactions of collected and analyzed data. This research shows the theorization and development of mathematical model necessary for such an idea to …

Deep Learning Based Generative Materials Design, Yong Zhao

Theses and Dissertations

Discovery of novel functional materials is playing an increasingly important role in many key industries such as lithium batteries for electric vehicles and cell phones. However experimental tinkering of existing materials or Density Functional Theory (DFT) based screening of known crystal structures, two of the major current materials design approaches, are both severely constrained by the limited scale (around 250,000 in ICSD database) and diversity of existing materials and the lack of a sufficient number of materials with annotated properties. How to generate a large number of physically feasible, stable, and synthesizable crystal materials and build accurate property prediction models …

Deep Learning Based Sound Event Detection And Classification, Alireza Nasiri

Theses and Dissertations

Hearing sense has an important role in our daily lives. During the recent years, there has been many studies to transfer this capability to the computers. In this dissertation, we design and implement deep learning based algorithms to improve the ability of the computers in recognizing the different sound events.

In the first topic, we investigate sound event detection, which identifies the time boundaries of the sound events in addition to the type of the events. For sound event detection, we propose a new method, AudioMask, to benefit from the object-detection techniques in computer vision. In this method, we convert …

Insider’S Misuse Detection: From Hidden Markov Model To Deep Learning, Ahmed Saaudi

Theses and Dissertations

Malicious insiders increasingly affect organizations by leaking classified data to unautho- rized entities. Detecting insiders’ misuses in computer systems is a challenging problem. In this dissertation, we propose two approaches to detect such threats: a probabilistic graph- ical model-based approach and a deep learning-based approach. We investigate the logs of computer-based activities to discover patterns of misuse. We model user’s behaviors as sequences of computer-based events.

For our probabilistic graphical model-based approach, we propose an unsupervised model for insider’s misuse detection. That is, we develop Stochastic Gradient Descent method to learn Hidden Markov Models (SGD-HMM) with the goal of analyzing …

Deep Learning: An Exposition, Ryan Kingery

Theses and Dissertations

In this paper we describe and survey the field of deep learning, a type of machine learning that has seen tremendous growth and popularity over the past decade for its ability to substantially outperform other learning methods at important tasks. We focus on the problem of supervised learning with feedforward neural networks. After describing what these are we give an overview of the essential algorithms of deep learning, backpropagation and stochastic gradient descent. We then survey some of the issues that occur when applying deep learning in practice. Last, we conclude with an important application of deep learning to the …