Mahantesh Halappanavar

Rounak Meyur, Hung Phan, Koby Hayashi et al.

The National Environment Policy Act (NEPA) stands as a foundational piece of environmental legislation in the United States, requiring federal agencies to consider the environmental impacts of their proposed actions. The primary mechanism for achieving this is through the preparation of Environmental Assessments (EAs) and, for significant impacts, comprehensive Environmental Impact Statements (EIS). Large Language Model (LLM)s' effectiveness in specialized domains like NEPA remains untested for adoption in federal decision-making processes. To address this gap, we present NEPA Question and Answering Dataset (NEPAQuAD), the first comprehensive benchmark derived from EIS documents, along with a modular and transparent evaluation pipeline, MAPLE, to assess LLM performance on NEPA-focused regulatory reasoning tasks. Our benchmark leverages actual EIS documents to create diverse question types, ranging from factual to complex problem-solving ones. We built a modular and transparent evaluation pipeline to test both closed- and open-source models in zero-shot or context-driven QA benchmarks. We evaluate five state-of-the-art LLMs using our framework to assess both their prior knowledge and their ability to process NEPA-specific information. The experimental results reveal that all the models consistently achieve their highest performance when provided with the gold passage as context. While comparing the other context-driven approaches for each model, Retrieval Augmented Generation (RAG)-based approaches substantially outperform PDF document contexts, indicating that neither model is well suited for long-context question-answering tasks. Our analysis suggests that NEPA-focused regulatory reasoning tasks pose a significant challenge for LLMs, particularly in terms of understanding the complex semantics and effectively processing the lengthy regulatory documents.

Sai Munikoti, Deepesh Agarwal, Laya Das et al.

Deep reinforcement learning (DRL) has empowered a variety of artificial intelligence fields, including pattern recognition, robotics, recommendation-systems, and gaming. Similarly, graph neural networks (GNN) have also demonstrated their superior performance in supervised learning for graph-structured data. In recent times, the fusion of GNN with DRL for graph-structured environments has attracted a lot of attention. This paper provides a comprehensive review of these hybrid works. These works can be classified into two categories: (1) algorithmic enhancement, where DRL and GNN complement each other for better utility; (2) application-specific enhancement, where DRL and GNN support each other. This fusion effectively addresses various complex problems in engineering and life sciences. Based on the review, we further analyze the applicability and benefits of fusing these two domains, especially in terms of increasing generalizability and reducing computational complexity. Finally, the key challenges in integrating DRL and GNN, and potential future research directions are highlighted, which will be of interest to the broader machine learning community.

Karthik Somayaji NS, Yu Wang, Malachi Schram et al.

Risk-sensitive reinforcement learning (RL) has garnered significant attention in recent years due to the growing interest in deploying RL agents in real-world scenarios. A critical aspect of risk awareness involves modeling highly rare risk events (rewards) that could potentially lead to catastrophic outcomes. These infrequent occurrences present a formidable challenge for data-driven methods aiming to capture such risky events accurately. While risk-aware RL techniques do exist, their level of risk aversion heavily relies on the precision of the state-action value function estimation when modeling these rare occurrences. Our work proposes to enhance the resilience of RL agents when faced with very rare and risky events by focusing on refining the predictions of the extreme values predicted by the state-action value function distribution. To achieve this, we formulate the extreme values of the state-action value function distribution as parameterized distributions, drawing inspiration from the principles of extreme value theory (EVT). This approach effectively addresses the issue of infrequent occurrence by leveraging EVT-based parameterization. Importantly, we theoretically demonstrate the advantages of employing these parameterized distributions in contrast to other risk-averse algorithms. Our evaluations show that the proposed method outperforms other risk averse RL algorithms on a diverse range of benchmark tasks, each encompassing distinct risk scenarios.

Sayak Mukherjee, Ján Drgoňa, Aaron Tuor et al.

We present a learning-based predictive control methodology using the differentiable programming framework with probabilistic Lyapunov-based stability guarantees. The neural Lyapunov differentiable predictive control (NLDPC) learns the policy by constructing a computational graph encompassing the system dynamics, state and input constraints, and the necessary Lyapunov certification constraints, and thereafter using the automatic differentiation to update the neural policy parameters. In conjunction, our approach jointly learns a Lyapunov function that certifies the regions of state-space with stable dynamics. We also provide a sampling-based statistical guarantee for the training of NLDPC from the distribution of initial conditions. Our offline training approach provides a computationally efficient and scalable alternative to classical explicit model predictive control solutions. We substantiate the advantages of the proposed approach with simulations to stabilize the double integrator model and on an example of controlling an aircraft model.

Ashutosh Dutta, Samrat Chatterjee, Arnab Bhattacharya et al.

Development of autonomous cyber system defense strategies and action recommendations in the real-world is challenging, and includes characterizing system state uncertainties and attack-defense dynamics. We propose a data-driven deep reinforcement learning (DRL) framework to learn proactive, context-aware, defense countermeasures that dynamically adapt to evolving adversarial behaviors while minimizing loss of cyber system operations. A dynamic defense optimization problem is formulated with multiple protective postures against different types of adversaries with varying levels of skill and persistence. A custom simulation environment was developed and experiments were devised to systematically evaluate the performance of four model-free DRL algorithms against realistic, multi-stage attack sequences. Our results suggest the efficacy of DRL algorithms for proactive cyber defense under multi-stage attack profiles and system uncertainties.

Ján Drgoňa, Sayak Mukherjee, Aaron Tuor et al.

The problem of synthesizing stochastic explicit model predictive control policies is known to be quickly intractable even for systems of modest complexity when using classical control-theoretic methods. To address this challenge, we present a scalable alternative called stochastic parametric differentiable predictive control (SP-DPC) for unsupervised learning of neural control policies governing stochastic linear systems subject to nonlinear chance constraints. SP-DPC is formulated as a deterministic approximation to the stochastic parametric constrained optimal control problem. This formulation allows us to directly compute the policy gradients via automatic differentiation of the problem's value function, evaluated over sampled parameters and uncertainties. In particular, the computed expectation of the SP-DPC problem's value function is backpropagated through the closed-loop system rollouts parametrized by a known nominal system dynamics model and neural control policy which allows for direct model-based policy optimization. We provide theoretical probabilistic guarantees for policies learned via the SP-DPC method on closed-loop stability and chance constraints satisfaction. Furthermore, we demonstrate the computational efficiency and scalability of the proposed policy optimization algorithm in three numerical examples, including systems with a large number of states or subject to nonlinear constraints.

Wenceslao Shaw Cortez, Jan Drgona, Aaron Tuor et al.

We develop a novel form of differentiable predictive control (DPC) with safety and robustness guarantees based on control barrier functions. DPC is an unsupervised learning-based method for obtaining approximate solutions to explicit model predictive control (MPC) problems. In DPC, the predictive control policy parametrized by a neural network is optimized offline via direct policy gradients obtained by automatic differentiation of the MPC problem. The proposed approach exploits a new form of sampled-data barrier function to enforce offline and online safety requirements in DPC settings while only interrupting the neural network-based controller near the boundary of the safe set. The effectiveness of the proposed approach is demonstrated in simulation.

Buddhika Nettasinghe, Samrat Chatterjee, Ramakrishna Tipireddy et al.

Conformal prediction is a widely used method to quantify the uncertainty of a classifier under the assumption of exchangeability (e.g., IID data). We generalize conformal prediction to the Hidden Markov Model (HMM) framework where the assumption of exchangeability is not valid. The key idea of the proposed method is to partition the non-exchangeable Markovian data from the HMM into exchangeable blocks by exploiting the de Finetti's Theorem for Markov Chains discovered by Diaconis and Freedman (1980). The permutations of the exchangeable blocks are viewed as randomizations of the observed Markovian data from the HMM. The proposed method provably retains all desirable theoretical guarantees offered by the classical conformal prediction framework in both exchangeable and Markovian settings. In particular, while the lack of exchangeability introduced by Markovian samples constitutes a violation of a crucial assumption for classical conformal prediction, the proposed method views it as an advantage that can be exploited to improve the performance further. Detailed numerical and empirical results that complement the theoretical conclusions are provided to illustrate the practical feasibility of the proposed method.

Sai Munikoti, Balasubramaniam Natarajan, Mahantesh Halappanavar

Influence maximization (IM) is a combinatorial problem of identifying a subset of nodes called the seed nodes in a network (graph), which when activated, provide a maximal spread of influence in the network for a given diffusion model and a budget for seed set size. IM has numerous applications such as viral marketing, epidemic control, sensor placement and other network-related tasks. However, the uses are limited due to the computational complexity of current algorithms. Recently, learning heuristics for IM have been explored to ease the computational burden. However, there are serious limitations in current approaches such as: (1) IM formulations only consider influence via spread and ignore self activation; (2) scalability to large graphs; (3) generalizability across graph families; (4) low computational efficiency with a large running time to identify seed sets for every test network. In this work, we address each of these limitations through a unique approach that involves (1) formulating a generic IM problem as a Markov decision process that handles both intrinsic and influence activations; (2) employing double Q learning to estimate seed nodes; (3) ensuring scalability via sub-graph based representations; and (4) incorporating generalizability via meta-learning across graph families. Extensive experiments are carried out in various standard networks to validate performance of the proposed Graph Meta Reinforcement learning (GraMeR) framework. The results indicate that GraMeR is multiple orders faster and generic than conventional approaches.

Rounak Meyur, Hung Phan, Sridevi Wagle et al.

Wind energy project assessments present significant challenges for decision-makers, who must navigate and synthesize hundreds of pages of environmental and scientific documentation. These documents often span different regions and project scales, covering multiple domains of expertise. This process traditionally demands immense time and specialized knowledge from decision-makers. The advent of Large Language Models (LLM) and Retrieval Augmented Generation (RAG) approaches offer a transformative solution, enabling rapid, accurate cross-document information retrieval and synthesis. As the landscape of Natural Language Processing (NLP) and text generation continues to evolve, benchmarking becomes essential to evaluate and compare the performance of different RAG-based LLMs. In this paper, we present a comprehensive framework to generate a domain relevant RAG benchmark. Our framework is based on automatic question-answer generation with Human (domain experts)-AI (LLM) teaming. As a case study, we demonstrate the framework by introducing WeQA, a first-of-its-kind benchmark on the wind energy domain which comprises of multiple scientific documents/reports related to environmental aspects of wind energy projects. Our framework systematically evaluates RAG performance using diverse metrics and multiple question types with varying complexity level, providing a foundation for rigorous assessment of RAG-based systems in complex scientific domains and enabling researchers to identify areas for improvement in domain-specific applications.

Haoyu Han, Yu Wang, Harry Shomer et al.

Retrieval-augmented generation (RAG) is a powerful technique that enhances downstream task execution by retrieving additional information, such as knowledge, skills, and tools from external sources. Graph, by its intrinsic "nodes connected by edges" nature, encodes massive heterogeneous and relational information, making it a golden resource for RAG in tremendous real-world applications. As a result, we have recently witnessed increasing attention on equipping RAG with Graph, i.e., GraphRAG. However, unlike conventional RAG, where the retriever, generator, and external data sources can be uniformly designed in the neural-embedding space, the uniqueness of graph-structured data, such as diverse-formatted and domain-specific relational knowledge, poses unique and significant challenges when designing GraphRAG for different domains. Given the broad applicability, the associated design challenges, and the recent surge in GraphRAG, a systematic and up-to-date survey of its key concepts and techniques is urgently desired. Following this motivation, we present a comprehensive and up-to-date survey on GraphRAG. Our survey first proposes a holistic GraphRAG framework by defining its key components, including query processor, retriever, organizer, generator, and data source. Furthermore, recognizing that graphs in different domains exhibit distinct relational patterns and require dedicated designs, we review GraphRAG techniques uniquely tailored to each domain. Finally, we discuss research challenges and brainstorm directions to inspire cross-disciplinary opportunities. Our survey repository is publicly maintained at https://github.com/Graph-RAG/GraphRAG/.

Maruti K. Mudunuru, James A. Ang, Mahantesh Halappanavar et al.

Recently, the U.S. Department of Energy (DOE), Office of Science, Biological and Environmental Research (BER), and Advanced Scientific Computing Research (ASCR) programs organized and held the Artificial Intelligence for Earth System Predictability (AI4ESP) workshop series. From this workshop, a critical conclusion that the DOE BER and ASCR community came to is the requirement to develop a new paradigm for Earth system predictability focused on enabling artificial intelligence (AI) across the field, lab, modeling, and analysis activities, called ModEx. The BER's `Model-Experimentation', ModEx, is an iterative approach that enables process models to generate hypotheses. The developed hypotheses inform field and laboratory efforts to collect measurement and observation data, which are subsequently used to parameterize, drive, and test model (e.g., process-based) predictions. A total of 17 technical sessions were held in this AI4ESP workshop series. This paper discusses the topic of the `AI Architectures and Co-design' session and associated outcomes. The AI Architectures and Co-design session included two invited talks, two plenary discussion panels, and three breakout rooms that covered specific topics, including: (1) DOE HPC Systems, (2) Cloud HPC Systems, and (3) Edge computing and Internet of Things (IoT). We also provide forward-looking ideas and perspectives on potential research in this co-design area that can be achieved by synergies with the other 16 session topics. These ideas include topics such as: (1) reimagining co-design, (2) data acquisition to distribution, (3) heterogeneous HPC solutions for integration of AI/ML and other data analytics like uncertainty quantification with earth system modeling and simulation, and (4) AI-enabled sensor integration into earth system measurements and observations. Such perspectives are a distinguishing aspect of this paper.

S M Shovan, Arindam Khanda, S M Ferdous et al.

Semi-supervised learning aims to infer class labels using only a small fraction of labeled data. In graph-based semi-supervised learning, this is typically achieved through label propagation to predict labels of unlabeled nodes. However, in real-world applications, data often arrive incrementally in batches. Each time a new batch appears, reapplying the traditional label propagation algorithm to recompute all labels is redundant, computationally intensive, and inefficient. To address the absence of an efficient label propagation update method, we propose DynLP, a novel GPU-centric Dynamic Batched Parallel Label Propagation algorithm that performs only the necessary updates, propagating changes to the relevant subgraph without requiring full recalculation. By exploiting GPU architectural optimizations, our algorithm achieves on average 13x and upto 102x speedup on large-scale datasets compared to state-of-the-art approaches.

Fabiana Ferracina, Payton Beeler, Mahantesh Halappanavar et al.

Aerosol effects on climate, weather, and air quality depend on characteristics of individual particles, which are tremendously diverse and change in time. Particle-resolved models are the only models able to capture this diversity in particle physiochemical properties, and these models are computationally expensive. As a strategy for accelerating particle-resolved microphysics models, we introduce Graph-based Learning of Aerosol Dynamics (GLAD) and use this model to train a surrogate of the particle-resolved model PartMC-MOSAIC. GLAD implements a Graph Network-based Simulator (GNS), a machine learning framework that has been used to simulate particle-based fluid dynamics models. In GLAD, each particle is represented as a node in a graph, and the evolution of the particle population over time is simulated through learned message passing. We demonstrate our GNS approach on a simple aerosol system that includes condensation of sulfuric acid onto particles composed of sulfate, black carbon, organic carbon, and water. A graph with particles as nodes is constructed, and a graph neural network (GNN) is then trained using the model output from PartMC-MOSAIC. The trained GNN can then be used for simulating and predicting aerosol dynamics over time. Results demonstrate the framework's ability to accurately learn chemical dynamics and generalize across different scenarios, achieving efficient training and prediction times. We evaluate the performance across three scenarios, highlighting the framework's robustness and adaptability in modeling aerosol microphysics and chemistry.

Yu Wang, Yuxuan Yin, Karthik Somayaji Nanjangud Suryanarayana et al.

Modeling dynamical systems is crucial for a wide range of tasks, but it remains challenging due to complex nonlinear dynamics, limited observations, or lack of prior knowledge. Recently, data-driven approaches such as Neural Ordinary Differential Equations (NODE) have shown promising results by leveraging the expressive power of neural networks to model unknown dynamics. However, these approaches often suffer from limited labeled training data, leading to poor generalization and suboptimal predictions. On the other hand, semi-supervised algorithms can utilize abundant unlabeled data and have demonstrated good performance in classification and regression tasks. We propose TS-NODE, the first semi-supervised approach to modeling dynamical systems with NODE. TS-NODE explores cheaply generated synthetic pseudo rollouts to broaden exploration in the state space and to tackle the challenges brought by lack of ground-truth system data under a teacher-student model. TS-NODE employs an unified optimization framework that corrects the teacher model based on the student's feedback while mitigating the potential false system dynamics present in pseudo rollouts. TS-NODE demonstrates significant performance improvements over a baseline Neural ODE model on multiple dynamical system modeling tasks.

Priyanka Gautam, Balasubramaniam Natarajan, Sai Munikoti et al.

In an age where information spreads rapidly across social media, effectively identifying influential nodes in dynamic networks is critical. Traditional influence maximization strategies often fail to keep up with rapidly evolving relationships and structures, leading to missed opportunities and inefficiencies. To address this, we propose a novel learning-based approach integrating Graph Neural Networks (GNNs) with Bidirectional Long Short-Term Memory (BiLSTM) models. This hybrid framework captures both structural and temporal dynamics, enabling accurate prediction of candidate nodes for seed set selection. The bidirectional nature of BiLSTM allows our model to analyze patterns from both past and future network states, ensuring adaptability to changes over time. By dynamically adapting to graph evolution at each time snapshot, our approach improves seed set calculation efficiency, achieving an average of 90% accuracy in predicting potential seed nodes across diverse networks. This significantly reduces computational overhead by optimizing the number of nodes evaluated for seed selection. Our method is particularly effective in fields like viral marketing and social network analysis, where understanding temporal dynamics is crucial.

Philip Wootaek Shin, Jack Sampson, Vijaykrishnan Narayanan et al.

Content generation and manipulation approaches based on deep learning methods have seen significant advancements, leading to an increased need for techniques to detect whether an image has been generated or edited. Another area of research focuses on the insertion and harmonization of objects within images. In this study, we explore the potential of using harmonization data in conjunction with a segmentation model to enhance the detection of edited image regions. These edits can be either manually crafted or generated using deep learning methods. Our findings demonstrate that this approach can effectively identify such edits. Existing forensic models often overlook the detection of harmonized objects in relation to the background, but our proposed Disharmony Network addresses this gap. By utilizing an aggregated dataset of harmonization techniques, our model outperforms existing forensic networks in identifying harmonized objects integrated into their backgrounds, and shows potential for detecting various forms of edits, including virtual try-on tasks.

Utkarsh Sahu, Zhisheng Qi, Mahantesh Halappanavar et al.

Large Language Models (LLMs) have been increasingly studied as neural knowledge bases for supporting knowledge-intensive applications such as question answering and fact checking. However, the structural organization of their knowledge remains unexplored. Inspired by cognitive neuroscience findings, such as semantic clustering and priming, where knowing one fact increases the likelihood of recalling related facts, we investigate an analogous knowledge homophily pattern in LLMs. To this end, we map LLM knowledge into a graph representation through knowledge checking at both the triplet and entity levels. After that, we analyze the knowledgeability relationship between an entity and its neighbors, discovering that LLMs tend to possess a similar level of knowledge about entities positioned closer in the graph. Motivated by this homophily principle, we propose a Graph Neural Network (GNN) regression model to estimate entity-level knowledgeability scores for triplets by leveraging their neighborhood scores. The predicted knowledgeability enables us to prioritize checking less well-known triplets, thereby maximizing knowledge coverage under the same labeling budget. This not only improves the efficiency of active labeling for fine-tuning to inject knowledge into LLMs but also enhances multi-hop path retrieval in reasoning-intensive question answering.

Philip Wootaek Shin, Jack Sampson, Vijaykrishnan Narayanan et al.

Vision language models (VLMs) show strong results on chart understanding, yet existing benchmarks assume clean figures and fact based queries. Real world charts often contain distortions and demand reasoning beyond simple matching. We evaluate ChatGPT 4o, Claude Sonnet 4, and Gemini 2.5 Pro, finding sharp performance drops under corruption or occlusion, with hallucinations such as value fabrication, trend misinterpretation, and entity confusion becoming more frequent. Models remain overconfident in degraded settings, generating plausible but unsupported explanations. To address this gap, we introduce CHART NOISe(Chart Hallucinations, Answers, and Reasoning Testing on Noisy and Occluded Input Selections), a dataset combining chart corruptions, occlusions, and exam style multiple choice questions inspired by Korea's CSAT English section. A key innovation is prompt reverse inconsistency, where models contradict themselves when asked to confirm versus deny the same statement. Our contributions are threefold: (1) benchmarking state of the art VLMs, exposing systematic vulnerabilities in chart reasoning; (2) releasing CHART NOISe, the first dataset unifying corruption, occlusion, and reverse inconsistency; and (3) proposing baseline mitigation strategies such as quality filtering and occlusion detection. Together, these efforts establish a rigorous testbed for advancing robustness and reliability in chart understanding.

Sayak Mukherjee, Ramij R. Hossain, Mahantesh Halappanavar

We analyze offline designs of linear quadratic regulator (LQR) strategies with uncertain disturbances. First, we consider the scenario where the exogenous variable can be estimated in a controlled environment, and subsequently, consider a more practical and challenging scenario where it is unknown in a stochastic setting. Our approach builds on the fundamental learning-based framework of adaptive dynamic programming (ADP), combined with a Lyapunov-based analytical methodology to design the algorithms and derive sample-based approximations motivated from the Markov decision process (MDP)-based approaches. For the scenario involving non-measurable disturbances, we further establish stability and convergence guarantees for the learned control gains under sample-based approximations. The overall methodology emphasizes simplicity while providing rigorous guarantees. Finally, numerical experiments focus on the intricacies and validations for the design of offline continuous-time LQR with exogenous disturbances.

Kazi Ashik Islam, Zakaria Mehrab, Mahantesh Halappanavar et al.

Coastal flooding poses increasing threats to communities worldwide, necessitating accurate and hyper-local inundation forecasting for effective emergency response. However, real-world deployment of forecasting systems is often constrained by sparse sensor networks, where only a limited subset of locations may have sensors due to budget constraints. To approach this challenge, we present DIFF -SPARSE, a masked conditional diffusion model designed for probabilistic coastal inundation forecasting from sparse sensor observations. DIFF -SPARSE primarily utilizes the inundation history of a location and its neighboring locations from a context time window as spatiotemporal context. The fundamental challenge of spatiotemporal prediction based on sparse observations in the context window is addressed by introducing a novel masking strategy during training. Digital elevation data and temporal co-variates are utilized as additional spatial and temporal contexts, respectively. A convolutional neural network and a conditional UNet architecture with cross-attention mechanism are employed to capture the spatiotemporal dynamics in the data. We trained and tested DIFF -SPARSE on coastal inundation data from the Eastern Shore of Virginia and systematically assessed the performance of DIFF -SPARSE across different sparsity levels 0%, 50%, 95% missing observations. Our experiment results show that DIFF -SPARSE achieves upto 62% improvement in terms of two forecasting performance metrics compared to existing methods, at 95% sparsity level. Moreover, our ablation studies reveal that digital elevation data becomes more useful at high sparsity levels compared to temporal co-variates.

Caleb Stam, Emily Saldanha, Mahantesh Halappanavar et al.

The emergence of the COVID-19 pandemic resulted in a significant rise in the spread of misinformation on online platforms such as Twitter. Oftentimes this growth is blamed on the idea of the "echo chamber." However, the behavior said to characterize these echo chambers exists in two dimensions. The first is in a user's social interactions, where they are said to stick with the same clique of like-minded users. The second is in the content of their posts, where they are said to repeatedly espouse homogeneous ideas. In this study, we link the two by using Twitter's network of retweets to study social interactions and topic modeling to study tweet content. In order to measure the diversity of a user's interactions over time, we develop a novel metric to track the speed at which they travel through the social network. The application of these analysis methods to misinformation-focused data from the pandemic demonstrates correlation between social behavior and tweet content. We believe this correlation supports the common intuition about how antisocial users behave, and further suggests that it holds even in subcommunities already rife with misinformation.

Fabiana Ferracina, Bala Krishnamoorthy, Mahantesh Halappanavar et al.

We explore the application of machine learning algorithms specifically to enhance the selection process of Russet potato clones in breeding trials by predicting their suitability for advancement. This study addresses the challenge of efficiently identifying high-yield, disease-resistant, and climate-resilient potato varieties that meet processing industry standards. Leveraging manually collected data from trials in the state of Oregon, we investigate the potential of a wide variety of state-of-the-art binary classification models. The dataset includes 1086 clones, with data on 38 attributes recorded for each clone, focusing on yield, size, appearance, and frying characteristics, with several control varieties planted consistently across four Oregon regions from 2013-2021. We conduct a comprehensive analysis of the dataset that includes preprocessing, feature engineering, and imputation to address missing values. We focus on several key metrics such as accuracy, F1-score, and Matthews correlation coefficient (MCC) for model evaluation. The top-performing models, namely a neural network classifier (Neural Net), histogram-based gradient boosting classifier (HGBC), and a support vector machine classifier (SVM), demonstrate consistent and significant results. To further validate our findings, we conduct a simulation study. By simulating different data-generating scenarios, we assess model robustness and performance through true positive, true negative, false positive, and false negative distributions, area under the receiver operating characteristic curve (AUC-ROC) and MCC. The simulation results highlight that non-linear models like SVM and HGBC consistently show higher AUC-ROC and MCC than logistic regression (LR), thus outperforming the traditional linear model across various distributions, and emphasizing the importance of model selection and tuning in agricultural trials.

Laya Das, Sai Munikoti, Nrushad Joshi et al.

We study the problem of learning features through self-supervision that are generalisable to multiple graphs. State-of-the-art graph self-supervision restricts training to only one graph, resulting in graph-specific models that are incompatible with different but related graphs. We hypothesize that training with more than one graph that belong to the same family can improve the quality of the learnt representations. However, learning universal features from disparate node/edge features in different graphs is non-trivial. To address this challenge, we first homogenise the disparate features with graph-specific encoders that transform the features into a common space. A universal representation learning module then learns generalisable features on this common space. We show that compared to traditional self-supervision with one graph, our approach results in (1) better performance on downstream node classification, (2) learning features that can be re-used for unseen graphs of the same family, (3) more efficient training and (4) compact yet generalisable models. We also show ability of the proposed framework to deliver these benefits for relatively larger graphs. In this paper, we present a principled way to design foundation graph models that learn from more than one graph in an end-to-end manner, while bridging the gap between self-supervised and supervised performance.

Jingbo Sun, Li Yang, Jiaxin Zhang et al.

Novelty detection aims to automatically identify out-of-distribution (OOD) data, without any prior knowledge of them. It is a critical step in data monitoring, behavior analysis and other applications, helping enable continual learning in the field. Conventional methods of OOD detection perform multi-variate analysis on an ensemble of data or features, and usually resort to the supervision with OOD data to improve the accuracy. In reality, such supervision is impractical as one cannot anticipate the anomalous data. In this paper, we propose a novel, self-supervised approach that does not rely on any pre-defined OOD data: (1) The new method evaluates the Mahalanobis distance of the gradients between the in-distribution and OOD data. (2) It is assisted by a self-supervised binary classifier to guide the label selection to generate the gradients, and maximize the Mahalanobis distance. In the evaluation with multiple datasets, such as CIFAR-10, CIFAR-100, SVHN and TinyImageNet, the proposed approach consistently outperforms state-of-the-art supervised and unsupervised methods in the area under the receiver operating characteristic (AUROC) and area under the precision-recall curve (AUPR) metrics. We further demonstrate that this detector is able to accurately learn one OOD class in continual learning.

Ján Drgoňa, Sayak Mukherjee, Jiaxin Zhang et al.

Deep Markov models (DMM) are generative models that are scalable and expressive generalization of Markov models for representation, learning, and inference problems. However, the fundamental stochastic stability guarantees of such models have not been thoroughly investigated. In this paper, we provide sufficient conditions of DMM's stochastic stability as defined in the context of dynamical systems and propose a stability analysis method based on the contraction of probabilistic maps modeled by deep neural networks. We make connections between the spectral properties of neural network's weights and different types of used activation functions on the stability and overall dynamic behavior of DMMs with Gaussian distributions. Based on the theory, we propose a few practical methods for designing constrained DMMs with guaranteed stability. We empirically substantiate our theoretical results via intuitive numerical experiments using the proposed stability constraints.

Siddhartha Shankar Das, Edoardo Serra, Mahantesh Halappanavar et al.

Weaknesses in computer systems such as faults, bugs and errors in the architecture, design or implementation of software provide vulnerabilities that can be exploited by attackers to compromise the security of a system. Common Weakness Enumerations (CWE) are a hierarchically designed dictionary of software weaknesses that provide a means to understand software flaws, potential impact of their exploitation, and means to mitigate these flaws. Common Vulnerabilities and Exposures (CVE) are brief low-level descriptions that uniquely identify vulnerabilities in a specific product or protocol. Classifying or mapping of CVEs to CWEs provides a means to understand the impact and mitigate the vulnerabilities. Since manual mapping of CVEs is not a viable option, automated approaches are desirable but challenging. We present a novel Transformer-based learning framework (V2W-BERT) in this paper. By using ideas from natural language processing, link prediction and transfer learning, our method outperforms previous approaches not only for CWE instances with abundant data to train, but also rare CWE classes with little or no data to train. Our approach also shows significant improvements in using historical data to predict links for future instances of CVEs, and therefore, provides a viable approach for practical applications. Using data from MITRE and National Vulnerability Database, we achieve up to 97% prediction accuracy for randomly partitioned data and up to 94% prediction accuracy in temporally partitioned data. We believe that our work will influence the design of better methods and training models, as well as applications to solve increasingly harder problems in cybersecurity.

Emilie Purvine, Eduardo Cotilla-Sanchez, Mahantesh Halappanavar et al.

Dynamic model reduction in power systems is necessary for improving computational efficiency. Traditional model reduction using linearized models or online analysis is not adequate to capture dynamic behaviors of the power system, especially with the new mix of intermittent generation and intelligent consumption making the power system more dynamic and non-linear. Real-time dynamic model reduction has emerged to fill this important need. This paper explores using clustering techniques to analyze real-time phasor measurements to identify groups of generators with similar behavior, as well as a representative generator from each group for dynamic model reduction. Two clustering techniques -- graph clustering and k-means -- are considered. These techniques are compared with a previously developed dynamic model reduction approach using Singular Value Decomposition. Two sample power grid data sets are used to test these different model reduction techniques. Based on the algorithms' relative performance, recommendations are provided for practical use.

Yu-Hong Yeung, Alex Pothen, Mahantesh Halappanavar et al.

We present AMPS, an augmented matrix approach to update the solution to a linear system of equations when the matrix is modified by a few elements within a principal submatrix. This problem arises in the dynamic security analysis of a power grid, where operators need to perform N - k contingency analysis, i.e., determine the state of the system when exactly k links from N fail. Our algorithms augment the matrix to account for the changes in it, and then compute the solution to the augmented system without refactoring the modified matrix. We provide two algorithms, a direct method, and a hybrid direct-iterative method for solving the augmented system. We also exploit the sparsity of the matrices and vectors to accelerate the overall computation. We analyze the time complexity of both algorithms, and show that it is bounded by the number of nonzeros in a subset of the columns of the Cholesky factor that are selected by the nonzeros in the sparse right-hand-side vector. Our algorithms are compared on three power grids with PARDISO, a parallel direct solver, and CHOLMOD, a direct solver with the ability to modify the Cholesky factors of the matrix. We show that our augmented algorithms outperform PARDISO (by two orders of magnitude), and CHOLMOD (by a factor of up to 5). Further, our algorithms scale better than CHOLMOD as the number of elements updated increases. The solutions are computed with high accuracy. Our algorithms are capable of computing N - k contingency analysis on a 778 thousand bus grid, updating a solution with k = 20 elements in 16 milliseconds on an Intel Xeon processor.

Mahantesh Halappanavar, Sutanay Choudhury, Emilie Hogan et al.

Networks-of-networks (NoN) is a graph-theoretic model of interdependent networks that have distinct dynamics at each network (layer). By adding special edges to represent relationships between nodes in different layers, NoN provides a unified mechanism to study interdependent systems intertwined in a complex relationship. While NoN based models have been proposed for cyber-physical systems, in this position paper we build towards a three-layered NoN model for an enterprise cyber system. Each layer captures a different facet of a cyber system. We present in-depth discussion for four major graph- theoretic applications to demonstrate how the three-layered NoN model can be leveraged for continuous system monitoring and mission assurance.

Chad Scherrer, Mahantesh Halappanavar, Ambuj Tewari et al.

We present a generic framework for parallel coordinate descent (CD) algorithms that includes, as special cases, the original sequential algorithms Cyclic CD and Stochastic CD, as well as the recent parallel Shotgun algorithm. We introduce two novel parallel algorithms that are also special cases---Thread-Greedy CD and Coloring-Based CD---and give performance measurements for an OpenMP implementation of these.