Digital Commons Network^™

Cath-Ddg: Towards Robust Mutation Effect Prediction On Protein-Protein Interactions Out Of Cath Homologous Superfamily, Guanglei Yu, Xuehua Bi, Teng Ma, Yaohang Li, Jianxin Wang

Computer Science Faculty Publications

Motivation: Protein-protein interactions (PPIs) are fundamental aspects in understanding biological processes. Accurately predicting the effects of mutations on PPIs remains a critical requirement for drug design and disease mechanistic studies. Recently, deep learning models using protein 3D structures have become predominant for predicting mutation effects. However, significant challenges remain in practical applications, in part due to the considerable disparity in generalization capabilities between easy and hard mutations. Specifically, a hard mutation is defined as one with its maximum TM-score < 0.6 when compared to the training set. Additionally, compared to physics-based approaches, deep learning models may overestimate performance due to potential data leakage.

Results: We propose new training/test splits that mitigate data leakage according to the CATH homologous superfamily. Under the constraints of physical …

Uncertainty-Aware Deep Learning Framework For Forecasting Coastal Water Level In Virginia Beach, Md Mahmudul Hasan, Malachi Schram, Sridhar Katragadda, Diana Mcspadden, Alisa N. Udomvisawakul, Heather Richter, Frank Liu

Computer Science Faculty Publications

Coastal areas like Virginia Beach, USA, are increasingly vulnerable to flooding. To mitigate the impact of flooding, it is crucial for the City of Virginia Beach to have reliable 72-hour-ahead (3 days) forecasts of water levels at key gauge locations. To support this effort, several sensors have been installed throughout the city to monitor water levels and other environmental parameters such as wind speed, precipitation, and atmospheric pressure. Leveraging sensor data from one of these locations, we developed an uncertainty-aware deep learning model to forecast water levels. We employed deep quantile regression (DQR) to quantify variability in the predictions and …

Sting: A Stealthy Backdoor Attack On Gnn-Based Malicious Domain Detection Via Dns Perturbations, Muhammad Anan, Mahmoud Nazzal, Abdallah Khreishah, Issa Khalil, Nhathai Phan, Ahmad Sawalmeh

Computer Science Faculty Publications

Detecting malicious Internet domains is essential for safeguarding against various online threats. The current approach to detecting malicious domains (MDD) employs a graph neural network (GNN) method, which uses DNS logs to construct heterogeneous graphs for determining the maliciousness of unknown domains. Despite its success, this method is vulnerable to data poisoning attacks where an adversary can manipulate specific graph nodes to implant a backdoor into the model during training. To showcase the vulnerability, we propose a stealthy trigger injection attack on node features and graph structure in MDD, dubbed (STING). The attacker carefully manipulates selected features and edges of …

Normalizing Images In Various Weather And Lighting Conditions Using Colorpix2pix Generative Adversarial Network, Sanjida Tasnim, Ashif Mahmud Mostafa, Azmain Morshed, Namreen Shaiyaz, Shakib Mahmud Dipto, Saad Aloteibi, Mohammad Ali Moni, Md. Golam Rabiul Alam, Md. Ashraful Alam

Computer Science Faculty Publications

Autonomous vehicles (AVs) are widely regarded as the future of transportation due to their tremendous benefits and user comfort. However, the AVs have been struggling with very crucial challenges, such as achieving reliable accuracy in object detection as well as faster computation required for quick decision-making. In recent years, perception systems in driverless cars have been significantly enhanced, mainly due to advances in deep-learning-based object detection systems. However, these perception systems are still heavily affected by environmental variables, such as changes in illumination, refractive interference, and adverse weather conditions, which may compromise their reliability and safety. This research proposes an …

Coldstartcpi: Induced-Fit Theory-Guided Dti Predictive Model With Improved Generalization Performance, Qichang Zhao, Haochen Zhao, Linyuan Gao, Kai Zheng, Yajie Li, Qiao Ling, Jing Tang, Yaohang Li, Jianxin Wang

Computer Science Faculty Publications

Predicting compound-protein interactions (CPIs) plays a crucial role in drug discovery. Traditional methods, based on the key-lock theory and rigid docking, often fail with novel compounds and proteins due to their inability to account for molecular flexibility and the high sparsity of CPI data. Here, we introduce ColdstartCPI, a framework inspired by induced-fit theory, which leverages unsupervised pre-training features and a Transformer module to learn both compound and protein characteristics. ColdstartCPI treats proteins and compounds as flexible molecules during inference, aligning with biological insights. It outperforms state-of-the-art sequence-based models, particularly for unseen compounds and proteins, and shows strong generalization capability …

Insights In Adaptation: Examining Self-Reflection Strategies Of Job Seekers With Visual Impairments In India, Akshay Kolgar Nayak, Yash Prakash, Sampath Jayarathna, Hae-Na Lee, Vikas Ashok

Computer Science Faculty Publications

Significant changes in the digital employment landscape, driven by rapid technological advancements and the COVID-19 pandemic, have introduced new opportunities for blind and visually impaired (BVI) individuals in developing countries like India. However, a significant portion of the BVI population in India remains unemployed despite extensive accessibility advancements and job search interventions. Therefore, we conducted semi-structured interviews with 20 BVI persons who were either pursuing or recently sought employment in the digital industry. Our findings reveal that despite gaining digital literacy and extensive training, BVI individuals struggle to meet industry requirements for fulfilling job openings. While they engage in self-reflection …

From Philosophy To Nlu: Evolving Definitions With Research Hypotheses, Jian Wu, Sarah Rajtmajer

Computer Science Faculty Publications

Over the past decades, alongside advancements in natural language processing, significant attention has been paid to training models to automatically extract, understand, test, and generate hypotheses in open and scientific domains. However, interpretations of the term hypothesis for various natural language understanding (NLU) tasks have migrated from traditional definitions in the natural, social, and formal sciences. Even within NLU, we observe differences defining hypotheses across literature. In this paper, we overview and delineate various definitions of hypothesis. Especially, we discern the nuances of definitions across recently published NLU tasks. We highlight the importance of well-structured and well-defined hypotheses, particularly as …

From Philosophy To Nlu: Evolving Definitions Of Research Hypotheses, Jian Wu, Sarah Rajtmajer

Computer Science Faculty Publications

Over the past decades, alongside advancements in natural language processing, significant attention has been paid to training models to automatically extract, understand, test, and generate hypotheses in open and scientific domains. However, interpretations of the term hypothesis for various natural language understanding (NLU) tasks have migrated from traditional definitions in the natural, social, and formal sciences. Even within NLU, we observe differences defining hypotheses across literature. In this paper, we overview and delineate various definitions of hypothesis. Especially, we discern the nuances of definitions across recently published NLU tasks. We highlight the importance of well-structured and well-defined hypotheses, particularly as …

Optiselect And Enshap: Integrating Machine Learning And Game Theory For Ischemic Stroke Prediction, Pritam Chakraborty, Anjan Bandyopadhyay, Sricheta Parul, Sujata Swain, Partha Sarathy Banerjee, Tapas Si, Hong Qin, Saurav Mallik

Computer Science Faculty Publications

Stroke analysis using game theory and machine learning techniques. The study investigates the use of the Shapley value in predictive ischemic brain stroke analysis. Initially, preference algorithms identify the most important features in various machine learning models, including logistic regression, K-nearest neighbor, decision tree, support vector machine (linear kernel), support vector machine ( RBF kernel), neural networks, etc. For each sample, the top 3, 4, and 5 features are evaluated and selected to evaluate their performance. The Shapley value method was used to rank the models using their best four features based on their predictive capabilities. As a result, better-performing …

S²Il: Structurally Stable Incremental Learning, S. Balasubramanian, P. Yedu Krishna, Talasu Sai Sriram, M. Sai Subramaniam, Manepalli Pranav Phanindra Sai, Ravi Mukkamala

Computer Science Faculty Publications

Feature Distillation (FD) strategies are proven to be effective in mitigating Catastrophic Forgetting (CF) seen in Class Incremental Learning (CIL). However, current FD approaches enforce strict alignment of feature magnitudes and directions across incremental steps, limiting the model’s ability to adapt to new knowledge. In this paper, we propose Structurally Stable Incremental Learning (S²IL), a FD method for CIL that mitigates forgetting by focusing on preserving the overall spatial patterns of features which promote flexible (plasticity) yet stable representations that preserve old knowledge (stability). We also demonstrate that our proposed method S²IL achieves strong incremental accuracy and outperforms other FD …

Neural Topic Modeling Via Contextual And Graph Information Fusion, Jiyuan Liu, Jiaxing Yan, Chunjiang Zhu, Xingyu Liu, Qing Li, Yanghui Rao

Computer Science Faculty Publications

Topic modeling is a powerful unsupervised tool for knowledge discovery. However, existing work struggles with generating limited-quality topics that are uninformative and incoherent, which hindering interpretable insights from managing textual data. In this paper, we improve the original variational autoencoder framework by incorporating contextual and graph information to address the above issues. First, the encoder utilizes topic fusion techniques to combine contextual and bag-of-words information well, and meanwhile exploits the constraints of topic alignment and topic sharpening to generate informative topics. Second, we develop a simple word co-occurrence graph information fusion strategy that efficiently increases topic coherence. On three benchmark …

Energy-Based Deep Incomplete Multi-View Clustering, Ziyu Wang, Yiming Du, Rui Ning, Lusi Li

Computer Science Faculty Publications

Incomplete multi-view clustering (IMVC) deals with real-world scenarios where certain views are partially missing, posing significant challenges to effective clustering. Most existing IMVC approaches face a trade-off: imputation-free methods suffer from information bias and imbalance, while full-imputation methods risk introducing and propagating noise. To overcome these limitations, we propose Energy-Based Deep Incomplete Multi-View Clustering (Energy-DIMC), a novel selective-imputation framework that leverages energy-based models (EBMs) to guide reliable imputations and robust clustering. EBMs assess data compatibility by assigning lower energy to more coherent structures, effectively modeling complex inter-view and inter-sample dependencies. Inspired by EBMs, Energy-DIMC integrates four key components: 1) a …

Humans Vs. Llms On Open Domain Scientific Claim Verification: A Baseline Study, Benjamin Curtis, Stefania Dzhaman, Matthew Maisonave, Jian Wu

Computer Science Faculty Publications

Verifying scientific claims is challenging for the general public because most people lack domain knowledge. Manual verification by subject domain experts is accurate, but it is obviously not scalable to meet the rising number of scientific claims on the Web. Whether the emerging large language models and large reasoning models can be used for scientific claim verification, and how their performances compare to humans, are still research questions. To this end, we developed a new benchmark MSVEC2 that consists of 138 claims from credible fact verification websites and science news outlets. Two tasks were given to both human and LLM …

Privshap: A Finer-Granularity Network Linearization Method For Private Inference, Xiangrui Xu, Zhenzhen Wang, Rui Ning, Chunsheng Xiu, Hongyi Wu

Computer Science Faculty Publications

Private inference applies cryptographic techniques like homomorphic encryption, garble circuit and secret sharing to keep both sides privacy in a client-server setting during inference. It is often hindered by the high communication overheads, especially at non-linear activation layers such as ReLU. Hence ReLU pruning has been widely recognized as an efficient way to accelerate private inference. Existing approaches to ReLU pruning typically rely on coarse hypothesis, which assume an inverse correlation between the importance of ReLU and linear layers or shallow activation layers have less importance for universal models, to assign the budgets according to the layer while preserving the …

Position: Benchmarking Is Broken - Don't Let Ai Be Its Own Judge, Zerui Cheng, Stella Wohnig, Ruchika Gupta, Samiul Alam, Tassallah Abdullahi, João Alves Ribeiro, Christian Nielsen-Garcia, Saif Mir, Siran Li, Jason Orender, Seyed Ali Bahrainian, Daniel Kirste, Aaron Gokaslan, Carsten Eickhoff, Pramod Viswanath, Ruben Wolff

Computer Science Faculty Publications

The meteoric rise of Artificial Intelligence (AI), with its rapidly expanding market capitalization, presents both transformative opportunities and critical challenges. Chief among these is the urgent need for a new, unified paradigm for trustworthy evaluation, as current benchmarks increasingly reveal critical vulnerabilities. Issues like data contamination and selective reporting by model developers fuel hype, while inadequate data quality control can lead to biased evaluations that, even if unintentionally, may favor specific approaches. As a flood of participants enters the AI space, this "Wild West" of assessment makes distinguishing genuine progress from exaggerated claims exceptionally difficult. Such ambiguity blurs scientific signals …

Not Here, Go There: Analyzing Redirection Patterns On The Web, Kritika Garg, Sawood Alam, Dietrich Ayala, Michele C. Weigle, Michael L. Nelson

Computer Science Faculty Publications

URI redirections are integral to web management, supporting structural changes, SEO optimization, and security. However, their complexities affect usability, SEO performance, and digital preservation. This study analyzed 11 million unique redirecting URIs, following redirections up to 10 hops per URI, to uncover patterns and implications of redirection practices. Our findings revealed that 50% of the URIs terminated successfully, while 50% resulted in errors, including 0.06% exceeding 10 hops. Canonical redirects, such as HTTP to HTTPS transitions, were prevalent, reflecting adherence to SEO best practices. Non-canonical redirects, often involving domain or path changes, highlighted significant web migrations, rebranding, and security risks. …

Benchmarking Batch-Effect Correction Methods Towards The Construction Of A Triple-Negative Breast Cancer Cell Atlas, Peter Scheible, Amy H. Tang, Jing He, Jiangwen Sun

Computer Science Faculty Publications

Triple-negative breast cancer (TNBC) requires detailed cellular mapping given its aggressive nature, immense tumor heterogeneity and genetic diversity. We integrated 156,794 cells from six scRNA-seq datasets—including tumors, metastases, and cell lines—to build a TNBC scRNA cell atlas, focusing on batch effect mitigation while maintaining biological and molecular details. Preprocessing f ilters noise, normalizes data, and leverages PCA for integration readiness. We utilized scANVI, a semi-supervised tool, to align datasets, preserving TNBC’s complex tumor heterogeneity via marker annotations [1]. UMAPs demonstrate biological clustering in integrated data, contrasted with datasetdriven unintegrated patterns. Assessments verifying effective batch correction. This method aligns with NASA’s …

Human Perception Of Ai Capabilities At Classifying Perturbed Roadway Signs, Katherine R. Garcia, Jing Chen, Yanru Xiao, Scott Mishler, Cong Wang, Bin Hu

Computer Science Faculty Publications

Artificial Intelligence (AI) is crucial to numerous functions required for driving automation systems, including the computer vision techniques used to detect the roadway environment and make real-time decisions. However, the images used as inputs to the AI system may be maliciously perturbed, or manipulated, causing the AI system to make an incorrect classification. In this study, we examined humans’ perception of the AI’s computer vision capability of classifying various road sign images, including the original images, images with two different types of malicious attacks, and images that are scrambled randomly at the pixel level. Our results showed that participants rated …

A Real-Time Approach To Capture Ambient And Focal Attention In Visual Search, Gavindya Jayawardena, Yasith Jayawardana, Yasasi Abeysinghe, Bhanuka Mahanama, Sampath Jayarathna, Jacek Gwizdka

Computer Science Faculty Publications

During visual search, individuals’ attention shifts between ambient and focal states in response to task demands and stimuli. The ambient/focal coefficient K is a statistically validated measure of these states, computed offline from fixation duration and saccade amplitude data. While current methods compute K offline, real-time computation could enable applications such as monitoring user attention, creating attention-adaptive user interfaces, and optimizing graphics rendering. However, real-time computation of K requires stable estimates for the parameters of fixation duration and saccade amplitude distributions. Since these distributions are heavy-tailed, the real-time estimates exhibit high variance and slow convergence. To overcome this, we propose …

A Survey On Deep Learning For Drug-Target Binding Prediction: Models, Benchmarks, Evaluation, And Case Studies, Kusal Debnath, Pratip Rana, Preetam Ghosh

Computer Science Faculty Publications

Conventional drug discovery is expensive, time-consuming, and prone to failure. Artificial intelligence has become a potent substitute over the last decade, providing strong answers to challenging biological issues in this field. Among these difficulties, drug-target binding (DTB) is a key component of drug discovery techniques. In this context, drug-target affinity and drug–target interaction are complementary and essential frameworks that work together to improve our comprehension of DTB dynamics. In this work, we thoroughly analyze the most recent deep learning models, popular benchmark datasets, and assessment metrics for DTB prediction. We look at the paradigm shift in the development of drug …

Geometric Gnns For Charged Particle Tracking At Gluex, Ahmed Hossam Mohammed, Kishansingh Rajput, Simon Taylor, Denis Furletov, Sergey Furletov, Malachi Schram

Computer Science Faculty Publications

Nuclear physics experiments are aimed at uncovering the fundamental building blocks of matter. The experiments involve high-energy collisions that produce complex events with many particle trajectories. Tracking charged particles resulting from collisions in the presence of a strong magnetic field is critical to enable the reconstruction of particle trajectories and precise determination of interactions. It is traditionally achieved through combinatorial approaches that scale worse than linearly as the number of hits grows. Since particle hit data naturally form a point cloud and can be structured as graphs, graph neural networks (GNNs) emerge as an intuitive and effective choice for this …

Quickque: Enabling Quick Access To Information In User Reviews For Screen Reader Users, Mohan Sunkara, Akshay Kolgar Nayak, Sandeep Kalari, Yash Prakash, Sampath Jayarathna, Hae-Na Lee, Vikas Ashok

Computer Science Faculty Publications

Efficiently perusing online customer reviews is presently challenging for blind users, who rely on a screen reader that supports predominantly one-dimensional narration of content via keyboard shortcuts. To address this, with restaurant reviews as seminal case study, we developed QuickCue, a browser extension prototype that enables screen reader users to quickly obtain the positives and negatives regarding different aspects of a restaurant (e.g., food quality, hygiene, ambiance), without having to sift through numerous reviews containing redundant information. At its core, QuickCue utilizes a large language model to perform aspect and sentiment-based joint classification of reviews to group them based on …

Accessmenu: Enhancing Usability Of Online Restaurant Menus For Screen Reader Users, Nithiya Venkatraman, Akshay Kolgar Nayak, Suyog Dahal, Yash Prakash, Hae-Na Lee, Vikas Ashok

Computer Science Faculty Publications

Online food ordering has become commonplace due to its convenience. The wide variety of culinary choices, combined with fast and economical door-delivery services, encourages more people to order food online. To facilitate this process, food vendors, including restaurants, often provide full menus on their websites, typically in visual formats such as images or PDFs. While this is convenient for sighted users, blind and visually impaired (BVI) individuals face significant challenges accessing these visual menus with their screen reader assistive technology. An interview study with 12 BVI screen reader users revealed that present assistive tools do not adequately satisfy the needs …

Adapting Online Customer Reviews For Blind Users: A Case Study Of Restaurant Reviews, Mohan Sunkara, Akshay Kolgar Nayak, Sandeep Kalari, Yash Prakash, Sampath Jayarathna, Hae-Na Lee, Vikas Ashok

Computer Science Faculty Publications

Online reviews have become an integral aspect of consumer decision-making on e-commerce websites, especially in the restaurant industry. Unlike sighted users who can visually skim through the reviews, perusing reviews remains challenging for blind users, who rely on screen reader assistive technology that supports predominantly one-dimensional narration of content via keyboard shortcuts. In an interview study, we uncovered numerous pain points of blind screen reader users with online restaurant reviews, notably, the listening fatigue and frustration after going through only the first few reviews. To address these issues, we developed QuickCue assistive tool that performs aspect-focused sentiment-driven summarization to reorganize …

Decode The Workload: Training Deep Learning Models For Efficient Compute Cluster Representation, Ahmed Hossam Mohammed, Mark Jones, Diana Mcspadden, Malachi Schram, Bryan Hess, Kishansingh Rajput

Computer Science Faculty Publications

In this study, we address the mounting challenge of monitoring high throughput computing clusters running computationally intensive jobs, which increasingly strains system administrators. We develop autoencoders that analyze traces of Linux kernel CPU metrics to capture salient system features by producing robust compressed embeddings for various downstream tasks. In addition, we employ graph neural networks to incorporate contextual information from surrounding CPUs and assess their performance. We also demonstrate the enhanced job differentiation achieved by increasing the sampling rate of these traces. Our models are evaluated based on their ability to generate meaningful latent representations, detect anomalies, and distinguish between …

Deepssetracer 2.0: Improved Deep Learning Model Performance For Protein Secondary Structure Segmentation From Cryo-Em Maps, Bryan Hawickhorst, Thu Nguyen, Willy Wriggers, Jiangwen Sun, Jing He

Computer Science Faculty Publications

DeepSSETracer is a method for segmenting protein secondary structure from medium-resolution (5-10Å) cryogenic electron microscopy (cryo-EM) density maps. We conducted experiments and ablation studies to examine the effects of normalization methods, max-pooling, activation functions, and loss calculation region on DeepSSETracer. By combining multiple technical improvements, the performance of the new version, DeepSSETracer 2.0, was significantly enhanced compared to DeepSSETracer 1.1. On a set of 77 test cases, the weighted average per-voxel F1 score increased from 62.1% to 70.3% for helix detection, and from 47.8% to 62.5% for β-sheet detection. While each of the five modifications in the network enhanced the …

Effective Pii Extraction From Llms Through Augmented Few-Shot Learning, Shuai Cheng, Shu Meng, Haitao Xu, Haoran Zhang, Shuai Hao, Chuan Yue, Wenrui Ma, Meng Han, Fang Zhang, Zhao Li

Computer Science Faculty Publications

Large Language Models (LLMs) exhibit strong natural language processing capabilities but also pose significant privacy risks, particularly regarding the leakage of Personally Identifiable Information (PII) embedded in their training data. Existing PII extraction methods suffer from the limitations of low success rates or impracticality for large-scale PII extraction. In this study, we propose a novel PII extraction approach based on enhanced few-shot learning techniques, which achieves efficient and cost-effective PII retrieval without relying on fine-tuning or jailbreaking. We evaluated our approach on both open-source and closed-source LLMs. The experimental results demonstrate that, for non-targeted PII extraction, the attack success rate …

An Optimized Generalized Multi-Color Point Implicit Solver For Intel Gpus Using Oneapi Esimd, Joseph Wassell, Mohammad Zubair, Aaron Walden, Gabriel Nastac, Eric Nielsen, Timothée Ewart

Computer Science Faculty Publications

This paper presents an efficient implementation of a linear-solver kernel relevant to FUN3D, a suite of computational fluid dynamics software developed at NASA’s Langley Research Center. The linear solver is optimized for a range of block sizes commonly used in FUN3D. The implementation targets Aurora, the Argonne Leadership Computing Facility’s (ALCF) exascale machine featuring Intel Data Center Max 1550 GPUs. The linear solver’s performance is memory bandwidth-bound due to its low arithmetic intensity. The primary performance challenges stem from variable matrix row lengths and indirect memory access patterns inherent in unstructured-grid applications. Variable block sizes introduce additional complexity through differing …

Characterizing Language Use In Online Accessibility Discussion Forums, Nithiya Venkatraman, Anand Ravi Aiyer, Yash Prakash, Sampath Jayarathna, Hae-Na Lee, Vikas Ashok

Computer Science Faculty Publications

Discussion forums are one of the favored platforms for knowledge sharing. Given their popularity, copious research exists on understanding the linguistic and behavioral characteristics of forum conversations, so as to inform the design of many downstream applications including discourse visualization, sentiment analysis, and question answering. However, prior investigations have mainly focused on general forums designed primarily for sighted users, and as such the applicability of their findings to dedicated accessibility discussion forums frequented by blind screen reader users remains unanswered. To bridge this knowledge gap and facilitate the development of better-informed assistive technologies for blind people, we investigated language use …

Contextual Memory Recall: A Novel Metric For Class Incremental Learning, Balasubramanian S, Sai Subramaniam M., Sai Sriram Talasu, Yedu Krishna P., Pranav Phanindra Sai M., Darshan Gera, Ravi Mukkamala

Computer Science Faculty Publications

We propose a novel metric for class incremental learning (CIL) called Contextual Memory Recall (CMR), which evaluates how well a CIL model recalls previously learned classes when given relevant past cues. Inspired by human memory, CMR offers newer insights into continual aspects of a CIL model that were not addressed by previously proposed metrics for CIL. Specifically, the standard metric, average incremental accuracy (AIA), overlooks the quality of evolving feature representations, whereas our proposed CMR accounts for it. As a result, methods using feature distillation perform well under AIA but poorly under CMR, while those without feature distillation excel under …