Data Science Commons^™

Molecular Quantum Particle Algorithm (Mqpa): Hybrid Quantum-Classical Learning For Molecular Property Prediction, Jessica T. Mcphaul, Bivin Sadler Ph.D.

SMU Data Science Review

Classical machine learning models and quantum kernel methods often struggle to capture quantum-coherent molecular features under the constraints of noisy intermediate-scale quantum (NISQ) hardware, limiting both predictive accuracy and scalability.

This paper introduces the Molecular Quantum Particle Algorithm (MQPA), a hybrid quantum–classical framework designed to achieve chemically accurate property prediction by integrating handcrafted molecular descriptors with parameterized quantum circuits. Molecular inputs, expressed as SMILES strings, are processed via RDKit and encoded through angle-based quantum gates with entangling layers in Qiskit [1]. Quantum parameters are optimized using simultaneous perturbation stochastic approximation (SPSA) [2], while classical regression layers leverage Adam [3] with …

Mapping Responsible Workflows For Geospatial Data Science: Developing The I-Guide Data Ethics Toolkit, Peter T. Darch, Kyra M. Abrams, Ivan Y M Kong

I-GUIDE Forum

AI workflows in geospatial data science offer significant societal benefits but raise ethical, transparency, and reproducibility challenges. Current ethical frameworks and tools are often hard to integrate into daily research practice. This paper introduces the I-GUIDE Data Ethics Toolkit (DET), a lightweight suite designed for users of the NSF-funded Institute for Geospatial Understanding through an Integrative Discovery Environment (I-GUIDE). Based on a longitudinal mixed-methods study, including surveys, interviews, and observations, we identified five design priorities: usability, anticipatory planning, distributed responsibility, comprehensive coverage, and policy compliance. We integrated existing AI and data research lifecycles into an eight-stage I-GUIDE Research Lifecycle, serving …

Machine Learning-Based Variance Analysis Of Brightness Temperature In Simulated Satellite Footprints, Chhaya R. Kulkarni, Nikki Prive, Vandana P. Janeja

I-GUIDE Forum

This study investigates the variance in brightness temperature (BT) within simulated satellite footprints for Observing System Simulation Experiments (OSSE), focusing specifically on Channels 5 and 11 of the Advanced Microwave Sounding Unit (AMSU-A). High-resolution atmospheric simulations from the DYnamics of the Atmospheric general circulation Modeled On Non-hydrostatic Domains (DYAMOND) dataset were utilized to generate brightness temperature data using the Python interface for the Community Radiative Transfer Model (PyCRTM). A computational design map incorporating Random Forest and Association Rule Mining was employed to identify and validate key atmospheric variables influencing BT variance. This ensemble approach facilitated a deeper understanding of atmospheric …

Topic Shift Detection And Triggering In Natural Dialogue Systems: A Lightweight Approach, Rohith Perumandla

College of Computing and Digital Media Dissertations

This research address a key challenge in dialogue system: enabling the proactive, human-like shifting using lightweight approaching using MobileBERT (~25M) model was proposed and fine-tuned for topic shift detection, augmented with liguistic featuers for for topic trigger detection. Despite its smaller size (~25M parameters), the MobileBERT-based system achieved competitive results (F1 = 74.16%,) compared to the much larger XLNet model (~110M parameters, F1 = 79.95%), while offering greater efficiency. The topic trigger module, combining MobileBERT with linguistic features, further demonstrated effective performance (F1 = 71.61%).

Early Diagnosis And Detection Of Skin Cancer Using Deep Neural Network Models And Feature Extraction From Pre-Trained Cnns, Sahil Khanna

Harrisburg University Dissertations and Theses

Skin cancer is one of the most common and lethal cancer types. While accurate diagnosis at an early stage is essential for skin cancer treatment it remains difficult to achieve in many regions due to lack of sufficient dermatologists and proper diagnostic equipment. Prior studies show Convolutional Neural Network (CNN) models excel at skin lesion classification and consistently achieve better results than standard diagnostic practices. However, the focus of many studies remains confined to image-based learning while neglecting useful patient metadata that could improve prediction accuracy. This research project created a specialized CNN model to classify skin lesions and evaluated …

A Comparative Study Of Neural Networks And Xgboost Models For Flight Time Prediction, Ioannis Paraschos, Taryn E. Trimble, Eshna Bhargava, Jake Klingler, Benjamin R. Nicolai

Beyond: Undergraduate Research Journal

Flight time prediction plays a crucial role in modern air travel, benefiting airlines and passengers alike. Accurate predictions enable airlines to optimize schedules, allocate resources effectively, and ensure passenger safety and satisfaction. In recent years, machine learning models, such as neural networks and XGBoost, have gained popularity for predicting flight times. This study aims to compare the performance of neural network and XGBoost models in predicting flight times, considering factors such as weather conditions, air traffic control, and aircraft performance. The results indicate that both models are effective, with XGBoost achieving slightly higher accuracy. However, neural networks offer advantages in …

Data Sonification: The Art Of Exploring Space Through Sound, Jessica Cotturone

Music: Student Scholarship & Creative Works

Data sonification is a cutting-edge, interdisciplinary field that involves the transformation of data into sound. As the amount of data collected in today’s world continues to rise exponentially, new collaborations between scientists, mathematicians, and musicians are exploring the potential applications of sonification. Turning data into sound can create new avenues for interpretation and can increase accessibility for visually-impaired populations. The sonic renderings produced by this practice exist on a spectrum from sound to music and vary in their levels of objectivity and expressivity. One of the major areas where data sonification is providing a new scientific and artistic perspective is …

Keynote - Data? We Don't Have Time For Data: A Realistic Look At Law Enforcement Use Of And Need For Human Trafficking Data, Doug Gilmer Phd

SMU Human Trafficking Data Conference

Drawing on over 35 years of law enforcement experience (25 years with the Department of Homeland Security), Dr. Gilmer will speak from a government and law enforcement perspective on the need and use for human trafficking data. Some agencies and components of the U.S. government, and individual states, are heavily invested in collecting data to satisfy their reporting requirements. From a law enforcement perspective, however, big human trafficking data sets are rarely examined. Data science in law enforcement is a relatively new phenomenon, and most law enforcement officers do not have the time, resources, or background to collect or analyze …

Comparative Analysis Of Matrix Factorization And Neural Collaborative Filtering For Movie Recommendation Systems, Mahyar Alinejad

Data Science and Data Mining

This paper presents a comparative study of two recommendation system approaches for predicting movie ratings: Matrix Factorization with Stochastic Gradient Descent (SGD) optimization and Neural Collaborative Filtering (NCF) using Tensor Flow. The study aims to evaluate the effectiveness of these methods in recommending movies to users based on the MovieLens 100K dataset. The Matrix Factorization approach utilizes latent features to model user preferences and item characteristics, optimizing parameters through SGD. On the other hand, NCF integrates traditional collaborative filtering with neural networks to capture complex user-item interactions. Experimental results demonstrate the performance of both models in terms of Root Mean …

Temporal Modeling And Forecasting Of Blood Glucose Dynamics In Individuals With Diabetes Mellitus, Mj Ruff

University Honors Theses

People living with Diabetes Mellitus face significant health risks, including an increased likelihood of heart disease, stroke, and fluctuations in blood glucose levels. The unpredictable nature of glucose levels can lead to dangerous conditions such as ketoacidosis and hypoglycemia. This study employs advanced time series analysis tools to forecast the glucose levels for an individual diagnosed with Type 1 Diabetes Mellitus.

Detecting Physical Activity Using Wearable Sensor Data, Dipok Deb

Data Science and Data Mining

This study focuses on detecting physical activity using wearable sensor data, specifically distinguishing between walking and running. A dataset comprising accelerometer and gyroscope readings is used to train and evaluate various machine learning models, including logistic regression, random forest, k-nearest neighbors, naïve Bayes, and XGBoost. Extensive preprocessing, such as creating lag features and rolling statistics, is performed to enhance temporal data representation. The models are evaluated using metrics like accuracy, precision, recall, and F1 score. Incorporating lag and rolling features significantly improves model performance, with logistic regression achieving perfect scores across all metrics. These findings demonstrate the effectiveness of enhanced …

Financial Data Stewardship: A Librarian's Approach To Data Discovery And A Call For Coding As A Path To Data Comprehension And Verification, Lip Hwe Tee

Research Collection Library

This conference presentation calls to advocate and emphasise coding as a means to understand datasets, to be able to correctly interpret table structure and relevant fields to extract the correct data, to ensure accuracy and relevance.

A Decision Support System For Conference Session Selection Using Natural Language Processing, Tillman E. Erb

Master's Theses

Conference attendees are faced with selecting from hundreds to thousands of presentations and sessions in pursuit of new findings and methods relevant to their area of interest, an overwhelming amount of information from which to clearly make a decision. To address this, we developed a decision support system leveraging natural language processing (NLP) techniques such as semantic matching. By creating and matching embeddings of conference presentation abstracts and titles, the application provides improved query matching compared to keyword searching. We introduce Session Scout, a novel conference decision support system built upon a semantic retrieval framework. Session Scout is designed to …

Density-Based And Model-Based Clustering With Tidyclust In R, Brendan S. Callender

Master's Theses

Clustering is a fundamental technique in unsupervised learning that can be used to find hidden patterns and structures within unlabeled data. The tidyclust package in R provides a unified interface for applying various clustering techniques to data. This paper outlines the addition of density-based clustering with DBSCAN, and model-based clustering using Gaussian mixture models (GMMs) to the tidyclust package. DBSCAN can be performed using the db_clust() function and makes use of the dbscan package implementation as its engine. GMMs can be fit using the gm_clust() function which makes use of the mclust package implementation. This paper highlights the changes made …

Opening The Black Box With Regal: A Novel Explainable Ai Approach To Uncover Key Predictors In Search And Rescue Success, Brandon Hyunjun Kim

Master's Theses

The outcome of a search and rescue (SAR) operation is influenced by a complex, non-linear interplay among numerous factors, including geographic context, subject-specific characteristics, and environmental conditions. The high dimensionality and intricate dependencies among these variables pose significant challenges to traditional exploratory modeling approaches, limiting their ability to uncover meaningful patterns and relationships associated with mission success. This study introduces Rules Based Explanations for Generated neighborhoods Around Localized cases (REGAL), a novel adaptation of the Local Interpretable Model-agnostic Explanations (LIME) framework to explain deep multimodal neural networks and what key features it assesses to determine search and rescue success. REGAL …

Property Testing Ai: An Efficient Frontier, Paul Sopher Lintilhac

Dartmouth College Ph.D Dissertations

In this dissertation, we take a step towards addressing the major problem of a lack of standardized and rigorous approaches to testing and evaluation of AI systems. Taking inspiration from both the fields of Property Testing and Property Based Testing (for programs), we develop a novel taxonomy of partially overlapping classes of properties of AI systems, including simple properties, compound properties, higher order properties, data relation properties, and architecture-utility properties. We argue that this taxonomy categorizes a diverse set of AI traits -- including accuracy, fairness, robustness, monotonicity, point-wise and global privacy properties, sensitivity, and more -- according to the …

Topodino: Self-Supervised Topological Representation Learning For Neuronal Morphologies, Yasser Binbisher

Master's Theses

Neuronal cell types are categorized by transcriptomic identity, yet their morphological heterogeneity defies this classification. In response, researchers have adopted unsupervised graph representation learning as a tool to reveal morphological variation within single-class transcriptomic types. However, the complex geometry of neuronal morphology—especially long axons and dense dendrites—challenges graph neural networks, which struggle with message propagation across extended structures. To mitigate this, current approaches enforce sub-sampling on neuronal graphs and omit axons entirely, sacrificing critical biological features for computational efficiency. To overcome this trade-off, this thesis introduces TopoDINO, a self-supervised, topology-aware representation learning model designed to preserve the full hierarchical organization …

Frequent Itemset Mining With Tidyclust In R, Andrew D. Kerr

Master's Theses

Unsupervised learning is closely associated with clustering, however other methods fall under this umbrella such as data mining. In R, the tidyclust package provides a unified interface for clustering models, yet lacks support for data mining. This thesis addresses this gap by introducing the Apriori and ECLAT algorithms into tidyclust, with a focus on frequent itemset mining. Unlike traditional clustering models, frequent itemsets produce groupings of column variables, rather than cluster labels or partitions of observations. To address this, a novel clustering approach is proposed: items (columns) are grouped based on their ”dominant” frequent itemset. A key contribution is a …

Transforming The Future Of Health: Building Learning Health Systems Across The Globe, Sandra Yankah, Robert Saunders, Mark L. Tykocinski, Claudia Salzberg, Jonathan Gonzalez-Smith, Rachel Bonesteel, Cameron Joyce, Charles Kahn, Mark Mcclellan, Eyal Zimlichman

Department of Pathology, Anatomy, and Cell Biology Faculty Papers

Health care has faced disruptions over the past 5 years, including a global pandemic, supply chain interruptions, workforce shifts, and the introduction of new artificial intelligence (AI) tools. Health care organizations continue to leverage the learning health system (LHS) concept to adapt to these challenges through iterative feedback loops. The Future of Health (FOH), an international community of over 50 senior health leaders that focuses on shared challenges across international health systems, collaborated with the Duke-Margolis Institute for Health Policy in a consensus-building process with FOH members to identify opportunities for action in an LHS. Key areas for action identified …

Computerized Diagnostic Decision Support Systems-Isabel Pro Versus Chatgpt-4 Part Ii, Joe M Bridges, Xiaoqian Jiang, Michael Ige, Oluwatoniloba Toyobo

Faculty, Staff and Student Publications

Objective: Does a Tree-of-Thought prompt and reconsideration of Isabel Pro's differential improve ChatGPT-4's accuracy; does increasing expert panel size improve ChatGPT-4's accuracy; does ChatGPT-4 produce consistent outputs in sequential requests; what is the frequency of fabricated references?

Materials and methods: Isabel Pro, a computerized diagnostic decision support system, and ChatGPT-4, a large language model. Using 201 cases from the New England Journal of Medicine, each system produced a differential diagnosis ranked by likelihood. Statistics were Mean Reciprocal Rank, Recall at Rank, Average Rank, Number of Correct Diagnoses, and Rank Improvement. For reproducibility, the study compared the initial expert panel run …

Data Driven Analysis Of Samara Seed Kinematics And Dynamics, Shashwat Sparsh

Master's Theses

Samara Seeds are a class of fruit most famously belonging to the Acer species and are characterized by their single-bladed geometry and their auto-rotation response during descent. This steady-state auto-rotation response is the subject of aerodynamic analysis which aim to quantify the performance. The period prior to the beginning of steady-state auto-rotation is classified as the transition regime and has not been the subject of intense scrutiny.

This thesis employs a data-driven approach to analyzing the kinematic and dynamic response of these seeds during both the transition and auto-rotation stages of flight to quantify the performance with respect to the …

Unpacking The Orders, Leonard J. Santos

Dissertations, Theses, and Capstone Projects

At the end of the first week of his presidency this year in 2025, Donald Trump signed a total of thirty-six executive orders. After only one month, that number had gone up to seventy-six. He is currently on track to sign the highest number of executive orders in his first year in office of any president in the last 50 years, and potentially even the last 100 years if he keeps moving at this rate. In the first 90 days of his term, Donald Trump has signed 159 executive orders, more than any other president in the history of the …

Machine Learning And Optimization For Intelligent Decision-Making, Elson Cibaku

Dissertations

This dissertation presents a series of innovative machine learning and optimization model designs that address complex operational challenges across logistics and power systems. By integrating advanced neural architectures with robust optimization techniques, the work delivers scalable solutions designed to improve efficiency, reliability, and decision-making in dynamic and real-world environments. The first study introduces a two-stage approach to effective vaccine distribution. This framework tackles the capacitated vehicle routing problem by combining adaptive clustering techniques with reinforcement learning and a simulated annealing pickup policy. Through extensive computational experiments, the approach demonstrates substantial improvements in routing efficiency, reducing both computational time and logistical …

Towards Explainable Ai On Graph Neural Networks: Xaig, Jiaxing Zhang

Dissertations

In the evolving landscape of artificial intelligence (AI), Graph Neural Networks (GNNs) have garnered growing prominence for their adeptness in processing graph-structured data. Despite this, the interpretability of their predictions often remains elusive. The demand for transparency and explainability in complex prediction models has reached unprecedented levels. To address this, post-hoc instance-level explanation techniques have emerged, aiming to unveil the rationale behind GNN predictions. These techniques endeavor to unearth substructures that elucidate the predictive behavior of trained GNNs.

This dissertation embarks on an exploration of Explainable AI (XAI) technologies within the realm of GNNs. Amid the challenges posed by the …

A Novel Framework For Dynamic Graph Representation Learning With Mamba, Ashish Pandey

Theses

Dynamic graph embedding is a key technique for modeling temporal dependencies in evolving networks. While transformer-based models perform well, their quadratic complexity limits scalability on long graph sequences. This thesis compares transformer approaches with the Mamba architecture-a linear-complexity state-space model—for temporal graph embedding.

Two frameworks are proposed: DG-Mamba and GDG-Mamba. DG-Mamba uses standard GCN-based spatial encoding, while GDG-Mamba incorporates domain-aware edge features using Graph Isomorphism Network with Edge Convolution (GraphGINE). Experiments on UCI, Reality Mining, Slashdot, Bitcoin-OTC, and SBM datasets show that Mamba-based models match or exceed transformer performance, especially on graphs with high temporal variability.

The thesis also applies …

Surface Characterization Of Asian Lacquers Using Surface Metrology And Data Science: Introducing The Roughness Spectrum, Ravines Patrick, H. David Sheets, Marianne Webb, Joy Mazurek, Michael R. Schilling, Herant Khanjian

Computer and Data Science Faculty Publications

No abstract provided.

Protein Word Detection Using Text Segmentation Techniques, Ashish V. Tendulkar, Sutanu Chakraborti, Ganesh Devi

Journal of Global Awareness

Literature in Molecular Biology is abundant with linguistic metaphors. There has been works in the past that attempt to draw parallels between linguistics and biology, driven by the fundamental premise that proteins have a language of their own. Since word detection is crucial to the decipherment of any unknown language, we attempt to establish a problem mapping from natural language text to protein sequences at the level of words. Towards this end, we explore the use of an unsupervised text segmentation algorithm for the task of extracting "biological words” from protein sequences. We demonstrate the effectiveness of using domain knowledge …

Mat 301 - Applied Statistics And Data Analysis, Eric Aragundi

Open Educational Resources

Data analysis using standard statistical methods and relevant computer software. Emphasis on real-world data, interpretation, and misinterpretation of computer output.

This syllabus contains open source notebook about data analysis content.

Dynamate: Leveraging Ai-Agents For Customized Research Workflows, Orlando A. Mendible-Barreto, Misael Díaz-Maldonado, Fernando J. Carmona Esteva, J. Emmanuel Torres, Ubaldo M. Córdova-Figueroa, Yamil J. Colón

Computer and Data Science Faculty Publications

No abstract provided.

A Complete Transfer Learning-Based Pipeline For Discriminating Between Select Pathogenic Yeasts From Microscopy Photographs, Ryan A. Parker, Danielle S. Hannagan, Jan H. Strydom, Christopher J. Boon, Jessica Fussell, Chelbie A. Mitchell, Katie L. Moerschel, Aura G. Valter-Franco, Christopher Cornelison

Faculty Articles

Pathogenic yeasts are an increasing concern in healthcare, with species like Candida auris often displaying drug resistance and causing high mortality in immunocompromised patients. The need for rapid and accessible diagnostic methods for accurate yeast identification is critical, especially in resource-limited settings. This study presents a convolutional neural network (CNN)-based approach for classifying pathogenic yeast species from microscopy images. Using transfer learning, we trained the model to identify six yeast species from simple micrographs, achieving high classification accuracy (93.91% at the patch level, 99.09% at the whole image level) and low misclassification rates across species, with the best performing model. …