Sourav Medya

Jaykumar Kakkad, Jaspal Jannu, Kartik Sharma et al.

Graph neural networks (GNNs) are powerful graph-based deep-learning models that have gained significant attention and demonstrated remarkable performance in various domains, including natural language processing, drug discovery, and recommendation systems. However, combining feature information and combinatorial graph structures has led to complex non-linear GNN models. Consequently, this has increased the challenges of understanding the workings of GNNs and the underlying reasons behind their predictions. To address this, numerous explainability methods have been proposed to shed light on the inner mechanism of the GNNs. Explainable GNNs improve their security and enhance trust in their recommendations. This survey aims to provide a comprehensive overview of the existing explainability techniques for GNNs. We create a novel taxonomy and hierarchy to categorize these methods based on their objective and methodology. We also discuss the strengths, limitations, and application scenarios of each category. Furthermore, we highlight the key evaluation metrics and datasets commonly used to assess the explainability of GNNs. This survey aims to assist researchers and practitioners in understanding the existing landscape of explainability methods, identifying gaps, and fostering further advancements in interpretable graph-based machine learning.

Mert Kosan, Zexi Huang, Sourav Medya et al.

Graph neural networks (GNNs) find applications in various domains such as computational biology, natural language processing, and computer security. Owing to their popularity, there is an increasing need to explain GNN predictions since GNNs are black-box machine learning models. One way to address this is counterfactual reasoning where the objective is to change the GNN prediction by minimal changes in the input graph. Existing methods for counterfactual explanation of GNNs are limited to instance-specific local reasoning. This approach has two major limitations of not being able to offer global recourse policies and overloading human cognitive ability with too much information. In this work, we study the global explainability of GNNs through global counterfactual reasoning. Specifically, we want to find a small set of representative counterfactual graphs that explains all input graphs. Towards this goal, we propose GCFExplainer, a novel algorithm powered by vertex-reinforced random walks on an edit map of graphs with a greedy summary. Extensive experiments on real graph datasets show that the global explanation from GCFExplainer provides important high-level insights of the model behavior and achieves a 46.9% gain in recourse coverage and a 9.5% reduction in recourse cost compared to the state-of-the-art local counterfactual explainers.

Jiayi Yang, Sourav Medya, Wei Ye

Graph Neural Networks (GNNs) often assume strong homophily for graph classification, seldom considering heterophily, which means connected nodes tend to have different class labels and dissimilar features. In real-world scenarios, graphs may have nodes that exhibit both homophily and heterophily. Failing to generalize to this setting makes many GNNs underperform in graph classification. In this paper, we address this limitation by identifying three effective designs and develop a novel GNN architecture called IHGNN (short for Incorporating Heterophily into Graph Neural Networks). These designs include the combination of integration and separation of the ego- and neighbor-embeddings of nodes, adaptive aggregation of node embeddings from different layers, and differentiation between different node embeddings for constructing the graph-level readout function. We empirically validate IHGNN on various graph datasets and demonstrate that it outperforms the state-of-the-art GNNs for graph classification.

Mert Kosan, Samidha Verma, Burouj Armgaan et al.

Numerous explainability methods have been proposed to shed light on the inner workings of GNNs. Despite the inclusion of empirical evaluations in all the proposed algorithms, the interrogative aspects of these evaluations lack diversity. As a result, various facets of explainability pertaining to GNNs, such as a comparative analysis of counterfactual reasoners, their stability to variational factors such as different GNN architectures, noise, stochasticity in non-convex loss surfaces, feasibility amidst domain constraints, and so forth, have yet to be formally investigated. Motivated by this need, we present a benchmarking study on perturbation-based explainability methods for GNNs, aiming to systematically evaluate and compare a wide range of explainability techniques. Among the key findings of our study, we identify the Pareto-optimal methods that exhibit superior efficacy and stability in the presence of noise. Nonetheless, our study reveals that all algorithms are affected by stability issues when faced with noisy data. Furthermore, we have established that the current generation of counterfactual explainers often fails to provide feasible recourses due to violations of topological constraints encoded by domain-specific considerations. Overall, this benchmarking study empowers stakeholders in the field of GNNs with a comprehensive understanding of the state-of-the-art explainability methods, potential research problems for further enhancement, and the implications of their application in real-world scenarios.

Rishi Shah, Krishnanshu Jain, Sahil Manchanda et al.

Graph partitioning aims to divide a graph into disjoint subsets while optimizing a specific partitioning objective. The majority of formulations related to graph partitioning exhibit NP-hardness due to their combinatorial nature. Conventional methods, like approximation algorithms or heuristics, are designed for distinct partitioning objectives and fail to achieve generalization across other important partitioning objectives. Recently machine learning-based methods have been developed that learn directly from data. Further, these methods have a distinct advantage of utilizing node features that carry additional information. However, these methods assume differentiability of target partitioning objective functions and cannot generalize for an unknown number of partitions, i.e., they assume the number of partitions is provided in advance. In this study, we develop NeuroCUT with two key innovations over previous methodologies. First, by leveraging a reinforcement learning-based framework over node representations derived from a graph neural network and positional features, NeuroCUT can accommodate any optimization objective, even those with non-differentiable functions. Second, we decouple the parameter space and the partition count making NeuroCUT inductive to any unseen number of partition, which is provided at query time. Through empirical evaluation, we demonstrate that NeuroCUT excels in identifying high-quality partitions, showcases strong generalization across a wide spectrum of partitioning objectives, and exhibits strong generalization to unseen partition count.

Samidha Verma, Burouj Armgaan, Sourav Medya et al.

Graph neural networks (GNNs) have various practical applications, such as drug discovery, recommendation engines, and chip design. However, GNNs lack transparency as they cannot provide understandable explanations for their predictions. To address this issue, counterfactual reasoning is used. The main goal is to make minimal changes to the input graph of a GNN in order to alter its prediction. While several algorithms have been proposed for counterfactual explanations of GNNs, most of them have two main drawbacks. Firstly, they only consider edge deletions as perturbations. Secondly, the counterfactual explanation models are transductive, meaning they do not generalize to unseen data. In this study, we introduce an inductive algorithm called INDUCE, which overcomes these limitations. By conducting extensive experiments on several datasets, we demonstrate that incorporating edge additions leads to better counterfactual results compared to the existing methods. Moreover, the inductive modeling approach allows INDUCE to directly predict counterfactual perturbations without requiring instance-specific training. This results in significant computational speed improvements compared to baseline methods and enables scalable counterfactual analysis for GNNs.

Zhu Wang, Sourav Medya, Sathya N. Ravi

Often, deep network models are purely inductive during training and while performing inference on unseen data. Thus, when such models are used for predictions, it is well known that they often fail to capture the semantic information and implicit dependencies that exist among objects (or concepts) on a population level. Moreover, it is still unclear how domain or prior modal knowledge can be specified in a backpropagation friendly manner, especially in large-scale and noisy settings. In this work, we propose an end-to-end vision and language model incorporating explicit knowledge graphs. We also introduce an interactive out-of-distribution (OOD) layer using implicit network operator. The layer is used to filter noise that is brought by external knowledge base. In practice, we apply our model on several vision and language downstream tasks including visual question answering, visual reasoning, and image-text retrieval on different datasets. Our experiments show that it is possible to design models that perform similarly to state-of-art results but with significantly fewer samples and training time.

Hasti Sharifi, Homaira Huda Shomee, Sourav Medya et al.

While high-quality technology support can assist older adults in using digital applications, many struggle to articulate their issues due to unfamiliarity with technical terminology and age-related cognitive changes. This study examines these communication challenges and explores AI-based approaches to mitigate them. We conducted a diary study with English-speaking, community-dwelling older adults to collect asynchronous, technology-related queries and used reflexive thematic analysis to identify communication barriers. To address these barriers, we evaluated how foundation models can paraphrase older adults' queries to improve solution accuracy. Two controlled experiments followed: one with younger adults evaluating AI-rephrased queries and another with older adults evaluating AI-generated solutions. We also developed a pipeline using large language models to generate the first synthetic dataset of how older adults request tech support (OATS). We identified four key communication challenges: verbosity, incompleteness, over-specification, and under-specification. Our prompt-chaining approach using the large language model, GPT-4o, elicited contextual details, paraphrased the original query, and generated a solution. AI-rephrased queries significantly improved solution accuracy (69% vs. 46%) and Google search results (69% vs. 35%). Younger adults better understood AI-rephrased queries (93.7% vs. 65.8%) and reported greater confidence and ease. Older adults reported high perceived ability to answer contextual questions (89.8%) and follow solutions (94.7%), with high confidence and ease. OATS demonstrated strong fidelity and face validity. This work shows how foundation models can enhance technology support for older adults by addressing age-related communication barriers. The OATS dataset offers a scalable resource for developing equitable AI systems that better serve aging populations.

Angelo Zangari, Peyman Baghershahi, Sourav Medya

Graph problems are fundamentally challenging for large language models (LLMs). While LLMs excel at processing unstructured text, graph tasks require reasoning over explicit structure, permutation invariance, and computationally complex relationships, creating a mismatch with the representations of text-based models. Our work investigates how LLMs can be effectively applied to graph problems despite these barriers. We introduce a human-interpretable structural encoding strategy for graph-to-text translation that injects graph structure directly into natural language prompts. Our method involves computing a variant of Weisfeiler-Lehman (WL) similarity classes and maps them to human-like color tokens rather than numeric labels. The key insight is that semantically meaningful and human-interpretable cues may be more effectively processed by LLMs than opaque symbolic encoding. Experimental results on multiple algorithmic and predictive graph tasks show the considerable improvements by our method on both synthetic and real-world datasets. By capturing both local and global-range dependencies, our method enhances LLM performance especially on graph tasks that require reasoning over global graph structure.

Xin Wang, Pietro Lodi Rizzini, Sourav Medya et al.

The Dragonfly network, with its high-radix and low-diameter structure, is a leading interconnect in high-performance computing. A major challenge is workload interference on shared network links. Parallel discrete event simulation (PDES) is commonly used to analyze workload interference. However, high-fidelity PDES is computationally expensive, making it impractical for large-scale or real-time scenarios. Hybrid simulation that incorporates data-driven surrogate models offers a promising alternative, especially for forecasting application runtime, a task complicated by the dynamic behavior of network traffic. We present \ourmodel, a surrogate model that combines graph neural networks (GNNs) and large language models (LLMs) to capture both spatial and temporal patterns from port level router data. \ourmodel outperforms existing statistical and machine learning baselines, enabling accurate runtime prediction and supporting efficient hybrid simulation of Dragonfly networks.

Weizhi Zhang, Liangwei Yang, Wooseong Yang et al.

Collaborative filtering (CF) is widely adopted in industrial recommender systems (RecSys) for modeling user-item interactions across numerous applications, but often struggles with cold-start and data-sparse scenarios. Recent advancements in pre-trained large language models (LLMs) with rich semantic knowledge, offer promising solutions to these challenges. However, deploying LLMs at scale is hindered by their significant computational demands and latency. In this paper, we propose a novel and scalable LLM-RecSys framework, LLMInit, designed to integrate pretrained LLM embeddings into CF models through selective initialization strategies. Specifically, we identify the embedding collapse issue observed when CF models scale and match the large embedding sizes in LLMs and avoid the problem by introducing efficient sampling methods, including, random, uniform, and variance-based selections. Comprehensive experiments conducted on multiple real-world datasets demonstrate that LLMInit significantly improves recommendation performance while maintaining low computational costs, offering a practical and scalable solution for industrial applications. To facilitate industry adoption and promote future research, we provide open-source access to our implementation at https://github.com/DavidZWZ/LLMInit.

Giuseppe Stracquadanio, Sourav Medya, Stefano Quer et al.

In recent years, there has been an exponential growth in the size and complexity of System-on-Chip designs targeting different specialized applications. The cost of an undetected bug in these systems is much higher than in traditional processor systems as it may imply the loss of property or life. The problem is further exacerbated by the ever-shrinking time-to-market and ever-increasing demand to churn out billions of devices. Despite decades of research in simulation and formal methods for debugging and verification, it is still one of the most time-consuming and resource intensive processes in contemporary hardware design cycle. In this work, we propose VeriBug, which leverages recent advances in deep learning to accelerate debugging at the Register-Transfer Level and generates explanations of likely root causes. First, VeriBug uses control-data flow graph of a hardware design and learns to execute design statements by analyzing the context of operands and their assignments. Then, it assigns an importance score to each operand in a design statement and uses that score for generating explanations for failures. Finally, VeriBug produces a heatmap highlighting potential buggy source code portions. Our experiments show that VeriBug can achieve an average bug localization coverage of 82.5% on open-source designs and different types of injected bugs.

Fangxin Wang, Kay Liu, Sourav Medya et al.

Graph self-training is a semi-supervised learning method that iteratively selects a set of unlabeled data to retrain the underlying graph neural network (GNN) model and improve its prediction performance. While selecting highly confident nodes has proven effective for self-training, this pseudo-labeling strategy ignores the combinatorial dependencies between nodes and suffers from a local view of the distribution. To overcome these issues, we propose BANGS, a novel framework that unifies the labeling strategy with conditional mutual information as the objective of node selection. Our approach -- grounded in game theory -- selects nodes in a combinatorial fashion and provides theoretical guarantees for robustness under noisy objective. More specifically, unlike traditional methods that rank and select nodes independently, BANGS considers nodes as a collective set in the self-training process. Our method demonstrates superior performance and robustness across various datasets, base models, and hyperparameter settings, outperforming existing techniques. The codebase is available on https://github.com/fangxin-wang/BANGS .

Md Aminul Islam, Ahmed Sayeed Faruk, Sourav Medya et al.

Collaborative filtering (CF) models based on graph neural networks (GNNs) achieve strong performance in recommender systems by propagating user-item signals over interaction graphs. However, they are highly susceptible to popularity bias, since skewed interaction distributions and repeated message passing across high-order neighborhoods amplify the influence of popular items while suppressing long-tail ones. Existing debiasing approaches, including re-weighting objectives, regularization, causal methods, and post-processing, are less effective in GNN-based settings because they do not directly counteract bias propagated through the aggregation process, and recent in-aggregation weighting methods often rely on static heuristics or unstable embedding estimates. We propose Debiasing Popularity Amplification in Aggregation (DPAA), a popularity debiasing framework for GNN-based CF that integrates adaptive, embedding-aware interaction weighting and layer-wise weighting directly into message passing. DPAA assigns interaction-level weights from a representation-aware popularity signal, stabilized by a smooth transition from pre-trained to evolving model embeddings during training. It further introduces a layer-wise weighting that amplifies higher-order neighborhoods, surfacing long-range interactions with diverse and underexposed items. Experiments on real-world and semi-synthetic datasets show that DPAA outperforms state-of-the-art popularity-bias correction methods for GNN-based CF.

Xing Wei, Chunchun Chen, Rui Fan et al.

Graph neural networks (GNNs) can efficiently process text-attributed graphs (TAGs) due to their message-passing mechanisms, but their training heavily relies on the human-annotated labels. Moreover, the complex and diverse local topologies of nodes of real-world TAGs make it challenging for a single mechanism to handle. Large language models (LLMs) perform well in zero-/few-shot learning on TAGs but suffer from a scalability challenge. Therefore, we propose a preference-driven knowledge distillation (PKD) framework to synergize the complementary strengths of LLMs and various GNNs for few-shot node classification. Specifically, we develop a GNN-preference-driven node selector that effectively promotes prediction distillation from LLMs to teacher GNNs. To further tackle nodes' intricate local topologies, we develop a node-preference-driven GNN selector that identifies the most suitable teacher GNN for each node, thereby facilitating tailored knowledge distillation from teacher GNNs to the student GNN. Extensive experiments validate the efficacy of our proposed framework in few-shot node classification on real-world TAGs. Our code is be available.

Homaira Huda Shomee, Suman Kalyan Maity, Sourav Medya

Large language models (LLMs) have emerged as transformative approaches in several important fields. This paper aims for a paradigm shift for patent writing by leveraging LLMs to overcome the tedious patent-filing process. In this work, we present PATENTWRITER, the first unified benchmarking framework for evaluating LLMs in patent abstract generation. Given the first claim of a patent, we evaluate six leading LLMs -- including GPT-4 and LLaMA-3 -- under a consistent setup spanning zero-shot, few-shot, and chain-of-thought prompting strategies to generate the abstract of the patent. Our benchmark PATENTWRITER goes beyond surface-level evaluation: we systematically assess the output quality using a comprehensive suite of metrics -- standard NLP measures (e.g., BLEU, ROUGE, BERTScore), robustness under three types of input perturbations, and applicability in two downstream patent classification and retrieval tasks. We also conduct stylistic analysis to assess length, readability, and tone. Experimental results show that modern LLMs can generate high-fidelity and stylistically appropriate patent abstracts, often surpassing domain-specific baselines. Our code and dataset are open-sourced to support reproducibility and future research.

Peyman Baghershahi, Fangxin Wang, Debmalya Mandal et al.

Conformal prediction (CP) provides a distribution-free approach to uncertainty quantification with finite-sample guarantees. However, applying CP to graph neural networks (GNNs) remains challenging as the combinatorial nature of graphs often leads to insufficiently certain predictions and indiscriminative embeddings. Existing methods primarily rely on embedding-space proximity for localization, which can be unreliable for graphs and yield inefficient prediction sets. We propose GRAPHLCP, a proximity-based localized CP framework that explicitly incorporates graph topology and inter-node dependencies into localization and weighting. Our approach introduces a feature-aware densification step to mitigate locality bias in sparse graphs, followed by a Personalized PageRank-based kernel computation to model structural proximity. This enables topology-dependent anchor sampling and calibration weighting that captures both local and long-range dependencies. Extensive experiments on several regression and classification datasets demonstrate that GRAPHLCP guarantees marginal coverage with finite samples while efficiently attaining favorable test conditional coverage across various conditioning scenarios.

Aritra Bhowmick, Mert Kosan, Zexi Huang et al.

Graph clustering is a fundamental and challenging task in the field of graph mining where the objective is to group the nodes into clusters taking into consideration the topology of the graph. It has several applications in diverse domains spanning social network analysis, recommender systems, computer vision, and bioinformatics. In this work, we propose a novel method, DGCluster, which primarily optimizes the modularity objective using graph neural networks and scales linearly with the graph size. Our method does not require the number of clusters to be specified as a part of the input and can also leverage the availability of auxiliary node level information. We extensively test DGCluster on several real-world datasets of varying sizes, across multiple popular cluster quality metrics. Our approach consistently outperforms the state-of-the-art methods, demonstrating significant performance gains in almost all settings.

Fangxin Wang, Yuqing Liu, Kay Liu et al.

Graph Neural Networks (GNNs) have been extensively used in various real-world applications. However, the predictive uncertainty of GNNs stemming from diverse sources such as inherent randomness in data and model training errors can lead to unstable and erroneous predictions. Therefore, identifying, quantifying, and utilizing uncertainty are essential to enhance the performance of the model for the downstream tasks as well as the reliability of the GNN predictions. This survey aims to provide a comprehensive overview of the GNNs from the perspective of uncertainty with an emphasis on its integration in graph learning. We compare and summarize existing graph uncertainty theory and methods, alongside the corresponding downstream tasks. Thereby, we bridge the gap between theory and practice, meanwhile connecting different GNN communities. Moreover, our work provides valuable insights into promising directions in this field.

Chirag Chhablani, Sarthak Jain, Akshay Channesh et al.

Graph Neural Networks (GNNs) have been a powerful tool for node classification tasks in complex networks. However, their decision-making processes remain a black-box to users, making it challenging to understand the reasoning behind their predictions. Counterfactual explanations (CFE) have shown promise in enhancing the interpretability of machine learning models. Prior approaches to compute CFE for GNNS often are learning-based approaches that require training additional graphs. In this paper, we propose a semivalue-based, non-learning approach to generate CFE for node classification tasks, eliminating the need for any additional training. Our results reveals that computing Banzhaf values requires lower sample complexity in identifying the counterfactual explanations compared to other popular methods such as computing Shapley values. Our empirical evidence indicates computing Banzhaf values can achieve up to a fourfold speed up compared to Shapley values. We also design a thresholding method for computing Banzhaf values and show theoretical and empirical results on its robustness in noisy environments, making it superior to Shapley values. Furthermore, the thresholded Banzhaf values are shown to enhance efficiency without compromising the quality (i.e., fidelity) in the explanations in three popular graph datasets.

Homaira Huda Shomee, Zhu Wang, Sathya N. Ravi et al.

Recent advances in Pretrained Language Models (PLMs) and Large Language Models (LLMs) have demonstrated transformative capabilities across diverse domains. The field of patent analysis and innovation is not an exception, where natural language processing (NLP) techniques presents opportunities to streamline and enhance important tasks -- such as patent classification and patent retrieval -- in the patent cycle. This not only accelerates the efficiency of patent researchers and applicants, but also opens new avenues for technological innovation and discovery. Our survey provides a comprehensive summary of recent NLP-based methods -- including multimodal ones -- in patent analysis. We also introduce a novel taxonomy for categorization based on tasks in the patent life cycle, as well as the specifics of the methods. This interdisciplinary survey aims to serve as a comprehensive resource for researchers and practitioners who work at the intersection of NLP, Multimodal AI, and patent analysis, as well as patent offices to build efficient patent systems.

Hao Tian, Sourav Medya, Wei Ye

Combinatorial Optimization (CO) problems over graphs appear routinely in many applications such as in optimizing traffic, viral marketing in social networks, and matching for job allocation. Due to their combinatorial nature, these problems are often NP-hard. Existing approximation algorithms and heuristics rely on the search space to find the solutions and become time-consuming when this space is large. In this paper, we design a neural method called COMBHelper to reduce this space and thus improve the efficiency of the traditional CO algorithms based on node selection. Specifically, it employs a Graph Neural Network (GNN) to identify promising nodes for the solution set. This pruned search space is then fed to the traditional CO algorithms. COMBHelper also uses a Knowledge Distillation (KD) module and a problem-specific boosting module to bring further efficiency and efficacy. Our extensive experiments show that the traditional CO algorithms with COMBHelper are at least 2 times faster than their original versions.

Peyman Baghershahi, Gregoire Fournier, Pranav Nyati et al.

Graph Neural Networks (GNNs) have emerged as powerful tools for learning over structured data, including text-attributed graphs, which are common in domains such as citation networks, social platforms, and knowledge graphs. GNNs are not inherently interpretable and thus, many explanation methods have been proposed. However, existing explanation methods often struggle to generate interpretable, fine-grained rationales, especially when node attributes include rich natural language. In this work, we introduce LOGIC, a lightweight, post-hoc framework that uses large language models (LLMs) to generate faithful and interpretable explanations for GNN predictions. LOGIC projects GNN node embeddings into the LLM embedding space and constructs hybrid prompts that interleave soft prompts with textual inputs from the graph structure. This enables the LLM to reason about GNN internal representations and produce natural language explanations along with concise explanation subgraphs. Our experiments across four real-world TAG datasets demonstrate that LOGIC achieves a favorable trade-off between fidelity and sparsity, while significantly improving human-centric metrics such as insightfulness. LOGIC sets a new direction for LLM-based explainability in graph learning by aligning GNN internals with human reasoning.

Pantea Habibi, Peyman Baghershahi, Sourav Medya et al.

Graph neural networks (GNNs) are powerful graph-based machine-learning models that are popular in various domains, e.g., social media, transportation, and drug discovery. However, owing to complex data representations, GNNs do not easily allow for human-intelligible explanations of their predictions, which can decrease trust in them as well as deter any collaboration opportunities between the AI expert and non-technical, domain expert. Here, we first discuss the two papers that aim to provide GNN explanations to domain experts in an accessible manner and then establish a set of design requirements for human-centered GNN explanations. Finally, we offer two example prototypes to demonstrate some of those proposed requirements.

Fangxin Wang, Peyman Baghershahi, Langzhou He et al.

Gradient-based data selection offers a principled framework for estimating sample utility in large language model (LLM) fine-tuning, but existing methods are mostly designed for offline settings. They are therefore less suited to online fine-tuning, where data arrives sequentially, sample utility is step-dependent, and the effective update geometry is shaped by adaptive optimizers. We propose an optimizer-aware framework for gradient-based online data selection and reweighting in LLM fine-tuning. Our key idea is to view online selection not as static sample ranking, but as shaping the next target-oriented update under the optimizer state. We formulate this as an optimizer-aware update-matching problem, establish its connection to second-order target utility, and show why subset-level construction must account for interactions and redundancy among selected samples. Based on this view, we develop a two-stage Filter-then-Weight algorithm that first filters geometrically useful candidates and then optimizes their coefficients. To make the framework practical for LLMs, we introduce a factorized outer-product gradient representation and optimized matrix computations for long-context data. Experiments show that our method consistently improves convergence and downstream performance over existing online data selection baselines under the same data budget.

Gregoire Fournier, Sourav Medya

Graph neural networks (GNNs) have been widely used in various domains such as social networks, molecular biology, or recommendation systems. Concurrently, different explanations methods of GNNs have arisen to complement its black-box nature. Explanations of the GNNs' predictions can be categorized into two types--factual and counterfactual. Given a GNN trained on binary classification into ''accept'' and ''reject'' classes, a global counterfactual explanation consists in generating a small set of ''accept'' graphs relevant to all of the input ''reject'' graphs. The transformation of a ''reject'' graph into an ''accept'' graph is called a recourse. A common recourse explanation is a small set of recourse, from which every ''reject'' graph can be turned into an ''accept'' graph. Although local counterfactual explanations have been studied extensively, the problem of finding common recourse for global counterfactual explanation remains unexplored, particularly for GNNs. In this paper, we formalize the common recourse explanation problem, and design an effective algorithm, COMRECGC, to solve it. We benchmark our algorithm against strong baselines on four different real-world graphs datasets and demonstrate the superior performance of COMRECGC against the competitors. We also compare the common recourse explanations to the graph counterfactual explanation, showing that common recourse explanations are either comparable or superior, making them worth considering for applications such as drug discovery or computational biology.

Shishir Adhikari, Sourav Medya, Elena Zheleva

In causal inference, interference refers to the phenomenon in which the actions of peers in a network can influence an individual's outcome. Peer effect refers to the difference in counterfactual outcomes of an individual for different levels of peer exposure, the extent to which an individual is exposed to the treatments, actions, or behaviors of peers. Estimating peer effects requires deciding how to represent peer exposure. Typically, researchers define an exposure mapping function that aggregates peer treatments and outputs peer exposure. Most existing approaches for defining exposure mapping functions assume peer exposure based on the number or fraction of treated peers. Recent studies have investigated more complex functions of peer exposure which capture that different peers can exert different degrees of influence. However, none of these works have explicitly considered the problem of automatically learning the exposure mapping function. In this work, we focus on learning this function for the purpose of estimating heterogeneous peer effects, where heterogeneity refers to the variation in counterfactual outcomes for the same peer exposure but different individual's contexts. We develop EgoNetGNN, a graph neural network (GNN)-based method, to automatically learn the appropriate exposure mapping function allowing for complex peer influence mechanisms that, in addition to peer treatments, can involve the local neighborhood structure and edge attributes. We show that GNN models that use peer exposure based on the number or fraction of treated peers or learn peer exposure naively face difficulty accounting for such influence mechanisms. Our comprehensive evaluation on synthetic and semi-synthetic network data shows that our method is more robust to different unknown underlying influence mechanisms when estimating heterogeneous peer effects when compared to state-of-the-art baselines.

Zhu Wang, Homaira Huda Shomee, Sathya N. Ravi et al.

In the field of design patent analysis, traditional tasks such as patent classification and patent image retrieval heavily depend on the image data. However, patent images -- typically consisting of sketches with abstract and structural elements of an invention -- often fall short in conveying comprehensive visual context and semantic information. This inadequacy can lead to ambiguities in evaluation during prior art searches. Recent advancements in vision-language models, such as CLIP, offer promising opportunities for more reliable and accurate AI-driven patent analysis. In this work, we leverage CLIP models to develop a unified framework DesignCLIP for design patent applications with a large-scale dataset of U.S. design patents. To address the unique characteristics of patent data, DesignCLIP incorporates class-aware classification and contrastive learning, utilizing generated detailed captions for patent images and multi-views image learning. We validate the effectiveness of DesignCLIP across various downstream tasks, including patent classification and patent retrieval. Additionally, we explore multimodal patent retrieval, which provides the potential to enhance creativity and innovation in design by offering more diverse sources of inspiration. Our experiments show that DesignCLIP consistently outperforms baseline and SOTA models in the patent domain on all tasks. Our findings underscore the promise of multimodal approaches in advancing patent analysis. The codebase is available here: https://anonymous.4open.science/r/PATENTCLIP-4661/README.md.

Peyman Baghershahi, Sourav Medya

Prompt tuning methods for Graph Neural Networks (GNNs) have become popular to address the semantic gap between pre-training and fine-tuning steps. However, existing GNN prompting methods rely on labeled data and involve lightweight fine-tuning for downstream tasks. Meanwhile, in-context learning methods for Large Language Models (LLMs) have shown promising performance with no parameter updating and no or minimal labeled data. Inspired by these approaches, in this work, we first introduce a challenging problem setup to evaluate GNN prompting methods. This setup encourages a prompting function to enhance a pre-trained GNN's generalization to a target dataset under covariate shift without updating the GNN's parameters and with no labeled data. Next, we propose a fully unsupervised prompting method based on consistency regularization through pseudo-labeling. We use two regularization techniques to align the prompted graphs' distribution with the original data and reduce biased predictions. Through extensive experiments under our problem setting, we demonstrate that our unsupervised approach outperforms the state-of-the-art prompting methods that have access to labels.

Qize Jiang, Linsey Pang, Alice Gatti et al.

Reinforcement Learning (RL) has proven to be a powerful tool for combinatorial optimization (CO) problems due to its ability to learn heuristics that can generalize across problem instances. However, integrating knowledge that will steer the RL framework for CO solutions towards domain appropriate outcomes remains a challenging task. In this paper, we propose RIDGECUT, the first RL framework that constrains the action space to enforce structure-aware partitioning in the Normalized Cut problem. Using transportation networks as a motivating example, we introduce a novel concept that leverages domain knowledge about urban road topology -- where natural partitions often take the form of concentric rings and radial wedges. Our method reshapes the graph into a linear or circular structure to simplify the partitioning task so that we can apply sequential transformers and enables efficient learning via Proximal Policy Optimization. The resulting partitions are not only aligned with expected spatial layouts but also achieve lower normalized cuts compared to existing methods. While we focus on traffic data, our approach is broadly applicable and offers a mechanism for embedding structural priors into RL for graph partitioning.

Rochana Chaturvedi, Peyman Baghershahi, Sourav Medya et al.

Temporal information extraction from unstructured text is essential for contextualizing events and deriving actionable insights, particularly in the medical domain. We address the task of extracting clinical events and their temporal relations using the well-studied I2B2 2012 Temporal Relations Challenge corpus. This task is inherently challenging due to complex clinical language, long documents, and sparse annotations. We introduce GRAPHTREX, a novel method integrating span-based entity-relation extraction, clinical large pre-trained language models (LPLMs), and Heterogeneous Graph Transformers (HGT) to capture local and global dependencies. Our HGT component facilitates information propagation across the document through innovative global landmarks that bridge distant entities. Our method improves the state-of-the-art with 5.5% improvement in the tempeval $F_1$ score over the previous best and up to 8.9% improvement on long-range relations, which presents a formidable challenge. We further demonstrate generalizability by establishing a strong baseline on the E3C corpus. This work not only advances temporal information extraction but also lays the groundwork for improved diagnostic and prognostic models through enhanced temporal reasoning.

Kartik Sharma, Samidha Verma, Sourav Medya et al.

Adversarial attacks on Graph Neural Networks (GNNs) reveal their security vulnerabilities, limiting their adoption in safety-critical applications. However, existing attack strategies rely on the knowledge of either the GNN model being used or the predictive task being attacked. Is this knowledge necessary? For example, a graph may be used for multiple downstream tasks unknown to a practical attacker. It is thus important to test the vulnerability of GNNs to adversarial perturbations in a model and task agnostic setting. In this work, we study this problem and show that GNNs remain vulnerable even when the downstream task and model are unknown. The proposed algorithm, TANDIS (Targeted Attack via Neighborhood DIStortion) shows that distortion of node neighborhoods is effective in drastically compromising prediction performance. Although neighborhood distortion is an NP-hard problem, TANDIS designs an effective heuristic through a novel combination of Graph Isomorphism Network with deep Q-learning. Extensive experiments on real datasets and state-of-the-art models show that, on average, TANDIS is up to 50% more effective than state-of-the-art techniques, while being more than 1000 times faster.

Rishabh Ranjan, Siddharth Grover, Sourav Medya et al.

Among various distance functions for graphs, graph and subgraph edit distances (GED and SED respectively) are two of the most popular and expressive measures. Unfortunately, exact computations for both are NP-hard. To overcome this computational bottleneck, neural approaches to learn and predict edit distance in polynomial time have received much interest. While considerable progress has been made, there exist limitations that need to be addressed. First, the efficacy of an approximate distance function lies not only in its approximation accuracy, but also in the preservation of its properties. To elaborate, although GED is a metric, its neural approximations do not provide such a guarantee. This prohibits their usage in higher order tasks that rely on metric distance functions, such as clustering or indexing. Second, several existing frameworks for GED do not extend to SED due to SED being asymmetric. In this work, we design a novel siamese graph neural network called GREED, which through a carefully crafted inductive bias, learns GED and SED in a property-preserving manner. Through extensive experiments across 10 real graph datasets containing up to 7 million edges, we establish that GREED is not only more accurate than the state of the art, but also up to 3 orders of magnitude faster. Even more significantly, due to preserving the triangle inequality, the generated embeddings are indexable and consequently, even in a CPU-only environment, GREED is up to 50 times faster than GPU-powered baselines for graph / subgraph retrieval.

Mert Kosan, Arlei Silva, Sourav Medya et al.

Event detection is a critical task for timely decision-making in graph analytics applications. Despite the recent progress towards deep learning on graphs, event detection on dynamic graphs presents particular challenges to existing architectures. Real-life events are often associated with sudden deviations of the normal behavior of the graph. However, existing approaches for dynamic node embedding are unable to capture the graph-level dynamics related to events. In this paper, we propose DyGED, a simple yet novel deep learning model for event detection on dynamic graphs. DyGED learns correlations between the graph macro dynamics -- i.e. a sequence of graph-level representations -- and labeled events. Moreover, our approach combines structural and temporal self-attention mechanisms to account for application-specific node and time importances effectively. Our experimental evaluation, using a representative set of datasets, demonstrates that DyGED outperforms competing solutions in terms of event detection accuracy by up to 8.5% while being more scalable than the top alternatives. We also present case studies illustrating key features of our model.

Debajyoti Kar, Mert Kosan, Debmalya Mandal et al.

Ensuring fairness in machine learning algorithms is a challenging and essential task. We consider the problem of clustering a set of points while satisfying fairness constraints. While there have been several attempts to capture group fairness in the $k$-clustering problem, fairness at an individual level is relatively less explored. We introduce a new notion of individual fairness in $k$-clustering based on features not necessarily used for clustering. We show that this problem is NP-hard and does not admit a constant factor approximation. Therefore, we design a randomized algorithm that guarantees approximation both in terms of minimizing the clustering distance objective and individual fairness under natural restrictions on the distance metric and fairness constraints. Finally, our experimental results against six competing baselines validate that our algorithm produces individually fairer clusters than the fairest baseline by 12.5% on average while also being less costly in terms of the clustering objective than the best baseline by 34.5% on average.

Debmalya Mandal, Sourav Medya, Brian Uzzi et al.

Graph Neural Networks (GNNs), a generalization of deep neural networks on graph data have been widely used in various domains, ranging from drug discovery to recommender systems. However, GNNs on such applications are limited when there are few available samples. Meta-learning has been an important framework to address the lack of samples in machine learning, and in recent years, researchers have started to apply meta-learning to GNNs. In this work, we provide a comprehensive survey of different meta-learning approaches involving GNNs on various graph problems showing the power of using these two approaches together. We categorize the literature based on proposed architectures, shared representations, and applications. Finally, we discuss several exciting future research directions and open problems.

Yu-Wen Chen, Sourav Medya, Yi-Chun Chen

Tropospheric ozone (O3) is a greenhouse gas which can absorb heat and make the weather even hotter during extreme heatwaves. Besides, it is an influential ground-level air pollutant which can severely damage the environment. Thus evaluating the importance of various factors related to the O3 formation process is essential. However, O3 simulated by the available climate models exhibits large variance in different places, indicating the insufficiency of models in explaining the O3 formation process correctly. In this paper, we aim to identify and understand the impact of various factors on O3 formation and predict the O3 concentrations under different pollution-reduced and climate change scenarios. We employ six supervised methods to estimate the observed O3 using fourteen meteorological and chemical variables. We find that the deep neural network (DNN) and long short-term memory (LSTM) based models can predict O3 concentrations accurately. We also demonstrate the importance of several variables in this prediction task. The results suggest that while Nitrogen Oxides negatively contributes to predicting O3, solar radiation makes a significantly positive contribution. Furthermore, we apply our two best models on O3 prediction under different global warming and pollution reduction scenarios to improve the policy-making decisions in the O3 reduction.

Sahil Manchanda, Akash Mittal, Anuj Dhawan et al.

There has been an increased interest in discovering heuristics for combinatorial problems on graphs through machine learning. While existing techniques have primarily focused on obtaining high-quality solutions, scalability to billion-sized graphs has not been adequately addressed. In addition, the impact of budget-constraint, which is necessary for many practical scenarios, remains to be studied. In this paper, we propose a framework called GCOMB to bridge these gaps. GCOMB trains a Graph Convolutional Network (GCN) using a novel probabilistic greedy mechanism to predict the quality of a node. To further facilitate the combinatorial nature of the problem, GCOMB utilizes a Q-learning framework, which is made efficient through importance sampling. We perform extensive experiments on real graphs to benchmark the efficiency and efficacy of GCOMB. Our results establish that GCOMB is 100 times faster and marginally better in quality than state-of-the-art algorithms for learning combinatorial algorithms. Additionally, a case-study on the practical combinatorial problem of Influence Maximization (IM) shows GCOMB is 150 times faster than the specialized IM algorithm IMM with similar quality.