Physical Sciences and Mathematics Commons^™

Generalized Differentiable Neural Architecture Search With Performance And Stability Improvements, Emily J. Herron

Doctoral Dissertations

This work introduces improvements to the stability and generalizability of Cyclic DARTS (CDARTS). CDARTS is a Differentiable Architecture Search (DARTS)-based approach to neural architecture search (NAS) that uses a cyclic feedback mechanism to train search and evaluation networks concurrently, thereby optimizing the search process by enforcing that the networks produce similar outputs. However, the dissimilarity between the loss functions used by the evaluation networks during the search and retraining phases results in a search-phase evaluation network, a sub-optimal proxy for the final evaluation network utilized during retraining. ICDARTS, a revised algorithm that reformulates the search phase loss functions to ensure …

Generative Adversarial Game With Tailored Quantum Feature Maps For Enhanced Classification, Anais Sandra Nguemto Guiawa

Doctoral Dissertations

In the burgeoning field of quantum machine learning, the fusion of quantum computing and machine learning methodologies has sparked immense interest, particularly with the emergence of noisy intermediate-scale quantum (NISQ) devices. These devices hold the promise of achieving quantum advantage, but they grapple with limitations like constrained qubit counts, limited connectivity, operational noise, and a restricted set of operations. These challenges necessitate a strategic and deliberate approach to crafting effective quantum machine learning algorithms.

This dissertation revolves around an exploration of these challenges, presenting innovative strategies that tailor quantum algorithms and processes to seamlessly integrate with commercial quantum platforms. A …

Enhancing The Performance Of The Mtcnn For The Classification Of Cancer Pathology Reports: From Data Annotation To Model Deployment, Kevin De Angeli

Doctoral Dissertations

Information contained in electronic health records (EHR) combined with the latest advances in machine learning (ML) have the potential to revolutionize the medical sciences. In particular, information contained in cancer pathology reports is essential to investigate cancer trends across the country. Unfortunately, large parts of information in EHRs are stored in the form of unstructured, free-text which limit their usability and research potential. To overcome this accessibility barrier, cancer registries depend on expert personnel who read, interpret, and extract relevant information. Naturally, as the number of stored pathology reports increases every day, depending on human experts presents scalability challenges. Recently, …

Transition Metal Computational Catalysis: Mechanistic Approaches And Development Of Novel Performance Metrics, Brett Anthony Smith

Doctoral Dissertations

Computational catalysis is an ever-growing field, thanks in part to the incredible progression of computational power and the efficiency offered by our current methodologies. Additionally, the accuracy of computation and the emergence of new methods that can decompose energetics and sterics into quantitative descriptors has allowed for researchers to begin to identify important structure-function relationships that predict the properties of unexplored subspaces within the overall chemical space. Catalytic descriptors have been used frequently in data driven high-throughput computational screenings. With the use of machine learning, a large portion of the chemical space an be predicted in matter of minutes or …

Better Understanding Genomic Architecture With The Use Of Applied Statistics And Explainable Artificial Intelligence, Jonathon C. Romero

Doctoral Dissertations

With the continuous improvements in biological data collection, new techniques are needed to better understand the complex relationships in genomic and other biological data sets. Explainable Artificial Intelligence (X-AI) techniques like Iterative Random Forest (iRF) excel at finding interactions within data, such as genomic epistasis. Here, the introduction of new methods to mine for these complex interactions is shown in a variety of scenarios. The application of iRF as a method for Genomic Wide Epistasis Studies shows that the method is robust in finding interacting sets of features in synthetic data, without requiring the exponentially increasing computation time of many …

Small Molecule Activation By Transition Metal Complexes: Studies With Quantum Mechanical And Machine Learning Methodologies, Justin Kyle Kirkland

Doctoral Dissertations

One of the largest areas of study in the fields of chemistry and engineering is that of activation of small molecules such as nitrogen, oxygen and methane. Herein we study the activation of such molecules by transition metal compounds using quantum mechanical methods in order to understand the complex chemistry behind these processes. By understanding these processes, we can design and propose novel catalytic species, and through the use of data-driven machine learning methods, we are able to accelerate materials discovery.

Machine Learning With Topological Data Analysis, Ephraim Robert Love

Doctoral Dissertations

Topological Data Analysis (TDA) is a relatively new focus in the fields of statistics and machine learning. Methods of exploiting the geometry of data, such as clustering, have proven theoretically and empirically invaluable. TDA provides a general framework within which to study topological invariants (shapes) of data, which are more robust to noise and can recover information on higher dimensional features than immediately apparent in the data. A common tool for conducting TDA is persistence homology, which measures the significance of these invariants. Persistence homology has prominent realizations in methods of data visualization, statistics and machine learning. Extending ML with …

Data Analysis Methods Using Persistence Diagrams, Andrew Marchese

Doctoral Dissertations

In recent years, persistent homology techniques have been used to study data and dynamical systems. Using these techniques, information about the shape and geometry of the data and systems leads to important information regarding the periodicity, bistability, and chaos of the underlying systems. In this thesis, we study all aspects of the application of persistent homology to data analysis. In particular, we introduce a new distance on the space of persistence diagrams, and show that it is useful in detecting changes in geometry and topology, which is essential for the supervised learning problem. Moreover, we introduce a clustering framework directly …

Quantitative Metrics For Comparison Of Hyper-Dimensional Lsa Spaces For Semantic Differences, John Christopher Martin

Doctoral Dissertations

Latent Semantic Analysis (LSA) is a mathematically based machine learning technology that has demonstrated success in numerous applications in text analytics and natural language processing. The construction of a large hyper-dimensional space, a LSA space, is central to the functioning of this technique, serving to define the relationships between the information items being processed. This hyper-dimensional space serves as a semantic mapping system that represents learned meaning derived from the input content. The meaning represented in an LSA space, and therefore the mappings that are generated and the quality of the results obtained from using the space, is completely dependent …

Neuron Clustering For Mitigating Catastrophic Forgetting In Supervised And Reinforcement Learning, Benjamin Frederick Goodrich

Doctoral Dissertations

Neural networks have had many great successes in recent years, particularly with the advent of deep learning and many novel training techniques. One issue that has affected neural networks and prevented them from performing well in more realistic online environments is that of catastrophic forgetting. Catastrophic forgetting affects supervised learning systems when input samples are temporally correlated or are non-stationary. However, most real-world problems are non-stationary in nature, resulting in prolonged periods of time separating inputs drawn from different regions of the input space.

Reinforcement learning represents a worst-case scenario when it comes to precipitating catastrophic forgetting in neural networks. …

Automating Large-Scale Simulation Calibration To Real-World Sensor Data, Richard Everett Edwards

Doctoral Dissertations

Many key decisions and design policies are made using sophisticated computer simulations. However, these sophisticated computer simulations have several major problems. The two main issues are 1) gaps between the simulation model and the actual structure, and 2) limitations of the modeling engine's capabilities. This dissertation's goal is to address these simulation deficiencies by presenting a general automated process for tuning simulation inputs such that simulation output matches real world measured data. The automated process involves the following key components -- 1) Identify a model that accurately estimates the real world simulation calibration target from measured sensor data; 2) Identify …