arXiv subjects

Megha Khosla

Publications and source records attributed to Megha Khosla.

At least 19 recordsLinked to original sources

arXiv2026

A Network Science Perspective on Evaluating Deep Graph Generative Models

Traditional network models from network science, such as the Erdos-Renyi and configuration models, generate random networks that reproduce few selected topological properties observed in real-world networks. Deep graph generative models emerge as a data-driven approach, leveraging deep neural network architectures to learn complex structural distributions directly from real-world networks to generate more realistic synthetic networks. Because real social contact networks cannot be shared due to privacy risks, synthetic networks serve as an alternative for developing and evaluating epidemic mitigation strategies. In this work, we evaluate deep graph generative models as well as the configuration from a network science perspective by assessing both the topological similarity between generated and real-world networks and their utility in identifying effective node immunization strategies to sup- press epidemic/misinformation spreading. It is found that two deep graph generative models produce synthetic networks that closely resemble the structural properties of real-world networks, enabling them to identify effective immunization strategies.

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arXiv2026

Impact of Graph Structure on Membership-Inference Risk for Graph Neural Networks

Graph neural networks (GNNs) are widely used for tasks such as node classification and link prediction, but their use in sensitive settings raises concerns about training-data leakage. Prior work on privacy leakage in GNNs largely borrows assumptions from non-graph domains, overlooking the role of graph structure. We argue for a graph-specific analysis of privacy risk and study how graph structure affects node-level membership inference. We formalize membership inference (MI) over node-neighborhood tuples and investigate two important dimensions: (i) training-graph construction and (ii) inference-time edge access. We compare snowball sampling, a structure-aware procedure, with uniform random node sampling for constructing training graphs. Our experiments show that snowball sampling often hurts generalization relative to random sampling due to its coverage bias. In contrast, allowing access to inter-train-test edges at inference improves test accuracy, reduces the train-test gap, while also having a strong and setting-dependent effect on membership advantage. These results show that graph structure directly shapes privacy risk. We further show that the generalization gap, measured as the performance difference between training and test nodes, is an incomplete proxy for membership inference risk: membership advantage can rise or fall independently of changes in this gap, with inference-time edge access often playing a crucial role. Theoretically, we show that for node-level tasks, standard privacy-auditing results based on membership inference do not directly carry over to inductive graph settings, because training and test nodes are structurally dependent rather than interchangeable. We release the code and data at https://github.com/PriXAI/GraphStructurePrivacyAnalysis-public.

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arXiv2026

Bayesian Membership Privacy for Graph Neural Networks

Existing privacy analyses for Graph Neural Networks (GNNs) largely inherit assumptions from non-graph settings, overlooking structural correlations and stochastic training-graph sampling. In particular, node-dependent priors make type-I and type-II errors alone insufficient to characterize the best membership inference test. To address this, we introduce Bayesian Membership Privacy (BMP), a sampling-aware formulation of node-level membership privacy that incorporates node-dependent priors and treats graph sampling probabilities as part of the adversary's knowledge. BMP casts membership inference as a Bayesian hypothesis test and accordingly quantifies membership privacy in terms of posterior membership probability. We explore theoretical properties of BMP in relation to the existing definitions in the literature. We further propose a practical, sampling-aware auditing mechanism to estimate the parameters of BMP as a measure of node-level privacy leakage in GNNs. We conduct experiments on benchmark graph datasets and show that BMP yields fine-grained privacy insights that are not visible through global attack accuracy alone.

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arXiv2026

Fine-tuning Pocket-Aware Diffusion Models via Denoising Policy Optimization

Structure-based drug design has been accelerated by pocket-aware 3D generative models, yet most methods primarily fit the training distribution and may fall short of satisfying multiple properties required in real-world therapeutic drug discovery. Recently, increasing attention has focused on structure-based molecule optimization (SBMO), which targets fine-grained control over multiple specified molecular properties. In this paper, we present DEPPA, a novel SBMO approach building upon Denoising Diffusion Policy Optimization for fine-tuning a pre-trained pocket-aware diffusion model via reinforcement learning. DEPPA enables optimization over multiple properties, including binding affinity, drug-likeness, synthesizability and diversity. We formulate the reverse denoising process of the pretrained pocket-aware diffusion model as a multi-step Markov Decision Process, where the desired properties that serve as reward signals are evaluated on the final generated ligand molecules. DEPPA incorporates a coarse denoising scheduler during the RL fine-tuning to achieve efficient and effective molecule optimization. Experimental results on the CrossDocked2020 benchmark demonstrate that DEPPA outperforms baselines in binding affinity (Vina Score -8.5 kcal/mol), drug-likeness and diversity while exhibiting competitive performance in synthesizability. The source code is available at https://github.com/xy9485/DePPA .

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arXiv2026

Population-Scale Network Embeddings Expose Educational Divides in Network Structure Related to Right-Wing Populist Voting

Administrative registry data can be used to construct population-scale networks whose ties reflect shared social contexts between persons. With machine learning, such networks can be encoded into numerical representations -- embeddings -- that automatically capture an individual's position within the network. We created embeddings for all persons in the Dutch population from a population-scale network that represents five shared contexts: neighborhood, work, family, household, and school. To assess the informativeness of these embeddings, we used them to predict right-wing populist voting. Embeddings alone predicted right-wing populist voting above chance-level but performed worse than individual characteristics. Combining the best subset of embeddings with individual characteristics only slightly improved predictions. After transforming the embeddings to make their dimensions more sparse and orthogonal, we found that one embedding dimension was strongly associated with the outcome. Mapping this dimension back to the population network revealed that differences in educational ties and attainment corresponded to distinct network structures associated with right-wing populist voting. Our study contributes methodologically by demonstrating how population-scale network embeddings can be made interpretable, and substantively by linking structural network differences in education to right-wing populist voting.

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arXiv2025

Disentangled and Self-Explainable Node Representation Learning

Node representations, or embeddings, are low-dimensional vectors that capture node properties, typically learned through unsupervised structural similarity objectives or supervised tasks. While recent efforts have focused on explaining graph model decisions, the interpretability of unsupervised node embeddings remains underexplored. To bridge this gap, we introduce DiSeNE (Disentangled and Self-Explainable Node Embedding), a framework that generates self-explainable embeddings in an unsupervised manner. Our method employs disentangled representation learning to produce dimension-wise interpretable embeddings, where each dimension is aligned with distinct topological structure of the graph. We formalize novel desiderata for disentangled and interpretable embeddings, which drive our new objective functions, optimizing simultaneously for both interpretability and disentanglement. Additionally, we propose several new metrics to evaluate representation quality and human interpretability. Extensive experiments across multiple benchmark datasets demonstrate the effectiveness of our approach.

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arXiv2025

Draw a Portrait of Your Graph Data: An Instance-Level Profiling Framework for Graph-Structured Data

Graph machine learning models often achieve similar overall performance yet behave differently at the node level, failing on different subsets of nodes with varying reliability. Standard evaluation metrics such as accuracy obscure these fine grained differences, making it difficult to diagnose when and where models fail. We introduce NodePro, a node profiling framework that enables fine-grained diagnosis of model behavior by assigning interpretable profile scores to individual nodes. These scores combine data-centric signals, such as feature dissimilarity, label uncertainty, and structural ambiguity, with model-centric measures of prediction confidence and consistency during training. By aligning model behavior with these profiles, NodePro reveals systematic differences between models, even when aggregate metrics are indistinguishable. We show that node profiles generalize to unseen nodes, supporting prediction reliability without ground-truth labels. Finally, we demonstrate the utility of NodePro in identifying semantically inconsistent or corrupted nodes in a structured knowledge graph, illustrating its effectiveness in real-world settings.

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arXiv2024

GNN-MultiFix: Addressing the pitfalls for GNNs for multi-label node classification

Graph neural networks (GNNs) have emerged as powerful models for learning representations of graph data showing state of the art results in various tasks. Nevertheless, the superiority of these methods is usually supported by either evaluating their performance on small subset of benchmark datasets or by reasoning about their expressive power in terms of certain graph isomorphism tests. In this paper we critically analyse both these aspects through a transductive setting for the task of node classification. First, we delve deeper into the case of multi-label node classification which offers a more realistic scenario and has been ignored in most of the related works. Through analysing the training dynamics for GNN methods we highlight the failure of GNNs to learn over multi-label graph datasets even for the case of abundant training data. Second, we show that specifically for transductive node classification, even the most expressive GNN may fail to learn in absence of node attributes and without using explicit label information as input. To overcome this deficit, we propose a straightforward approach, referred to as GNN-MultiFix, that integrates the feature, label, and positional information of a node. GNN-MultiFix demonstrates significant improvement across all the multi-label datasets. We release our code at https://anonymous.4open.science/r/Graph-MultiFix-4121.

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arXiv2024

A data-centric approach for assessing progress of Graph Neural Networks

Graph Neural Networks (GNNs) have achieved state-of-the-art results in node classification tasks. However, most improvements are in multi-class classification, with less focus on the cases where each node could have multiple labels. The first challenge in studying multi-label node classification is the scarcity of publicly available datasets. To address this, we collected and released three real-world biological datasets and developed a multi-label graph generator with tunable properties. We also argue that traditional notions of homophily and heterophily do not apply well to multi-label scenarios. Therefore, we define homophily and Cross-Class Neighborhood Similarity for multi-label classification and investigate $9$ collected multi-label datasets. Lastly, we conducted a large-scale comparative study with $8$ methods across nine datasets to evaluate current progress in multi-label node classification. We release our code at \url{https://github.com/Tianqi-py/MLGNC}.

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arXiv2024

AGALE: A Graph-Aware Continual Learning Evaluation Framework

In recent years, continual learning (CL) techniques have made significant progress in learning from streaming data while preserving knowledge across sequential tasks, particularly in the realm of euclidean data. To foster fair evaluation and recognize challenges in CL settings, several evaluation frameworks have been proposed, focusing mainly on the single- and multi-label classification task on euclidean data. However, these evaluation frameworks are not trivially applicable when the input data is graph-structured, as they do not consider the topological structure inherent in graphs. Existing continual graph learning (CGL) evaluation frameworks have predominantly focussed on single-label scenarios in the node classification (NC) task. This focus has overlooked the complexities of multi-label scenarios, where nodes may exhibit affiliations with multiple labels, simultaneously participating in multiple tasks. We develop a graph-aware evaluation (\agale) framework that accommodates both single-labeled and multi-labeled nodes, addressing the limitations of previous evaluation frameworks. In particular, we define new incremental settings and devise data partitioning algorithms tailored to CGL datasets. We perform extensive experiments comparing methods from the domains of continual learning, continual graph learning, and dynamic graph learning (DGL). We theoretically analyze \agale and provide new insights about the role of homophily in the performance of compared methods. We release our framework at https://github.com/Tianqi-py/AGALE.

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arXiv2024

Model Selection with Model Zoo via Graph Learning

Pre-trained deep learning (DL) models are increasingly accessible in public repositories, i.e., model zoos. Given a new prediction task, finding the best model to fine-tune can be computationally intensive and costly, especially when the number of pre-trained models is large. Selecting the right pre-trained models is crucial, yet complicated by the diversity of models from various model families (like ResNet, Vit, Swin) and the hidden relationships between models and datasets. Existing methods, which utilize basic information from models and datasets to compute scores indicating model performance on target datasets, overlook the intrinsic relationships, limiting their effectiveness in model selection. In this study, we introduce TransferGraph, a novel framework that reformulates model selection as a graph learning problem. TransferGraph constructs a graph using extensive metadata extracted from models and datasets, while capturing their inherent relationships. Through comprehensive experiments across 16 real datasets, both images and texts, we demonstrate TransferGraph's effectiveness in capturing essential model-dataset relationships, yielding up to a 32% improvement in correlation between predicted performance and the actual fine-tuning results compared to the state-of-the-art methods.

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arXiv2024

Multi-label Node Classification On Graph-Structured Data

Graph Neural Networks (GNNs) have shown state-of-the-art improvements in node classification tasks on graphs. While these improvements have been largely demonstrated in a multi-class classification scenario, a more general and realistic scenario in which each node could have multiple labels has so far received little attention. The first challenge in conducting focused studies on multi-label node classification is the limited number of publicly available multi-label graph datasets. Therefore, as our first contribution, we collect and release three real-world biological datasets and develop a multi-label graph generator to generate datasets with tunable properties. While high label similarity (high homophily) is usually attributed to the success of GNNs, we argue that a multi-label scenario does not follow the usual semantics of homophily and heterophily so far defined for a multi-class scenario. As our second contribution, we define homophily and Cross-Class Neighborhood Similarity for the multi-label scenario and provide a thorough analyses of the collected $9$ multi-label datasets. Finally, we perform a large-scale comparative study with $8$ methods and $9$ datasets and analyse the performances of the methods to assess the progress made by current state of the art in the multi-label node classification scenario. We release our benchmark at https://github.com/Tianqi-py/MLGNC.

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arXiv2023

Releasing Graph Neural Networks with Differential Privacy Guarantees

With the increasing popularity of graph neural networks (GNNs) in several sensitive applications like healthcare and medicine, concerns have been raised over the privacy aspects of trained GNNs. More notably, GNNs are vulnerable to privacy attacks, such as membership inference attacks, even if only black-box access to the trained model is granted. We propose PrivGNN, a privacy-preserving framework for releasing GNN models in a centralized setting. Assuming an access to a public unlabeled graph, PrivGNN provides a framework to release GNN models trained explicitly on public data along with knowledge obtained from the private data in a privacy preserving manner. PrivGNN combines the knowledge-distillation framework with the two noise mechanisms, random subsampling, and noisy labeling, to ensure rigorous privacy guarantees. We theoretically analyze our approach in the Renyi differential privacy framework. Besides, we show the solid experimental performance of our method compared to several baselines adapted for graph-structured data. Our code is available at https://github.com/iyempissy/privGnn.

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arXiv2023

Efficient Neural Ranking using Forward Indexes and Lightweight Encoders

Dual-encoder-based dense retrieval models have become the standard in IR. They employ large Transformer-based language models, which are notoriously inefficient in terms of resources and latency. We propose Fast-Forward indexes -- vector forward indexes which exploit the semantic matching capabilities of dual-encoder models for efficient and effective re-ranking. Our framework enables re-ranking at very high retrieval depths and combines the merits of both lexical and semantic matching via score interpolation. Furthermore, in order to mitigate the limitations of dual-encoders, we tackle two main challenges: Firstly, we improve computational efficiency by either pre-computing representations, avoiding unnecessary computations altogether, or reducing the complexity of encoders. This allows us to considerably improve ranking efficiency and latency. Secondly, we optimize the memory footprint and maintenance cost of indexes; we propose two complementary techniques to reduce the index size and show that, by dynamically dropping irrelevant document tokens, the index maintenance efficiency can be improved substantially. We perform evaluation to show the effectiveness and efficiency of Fast-Forward indexes -- our method has low latency and achieves competitive results without the need for hardware acceleration, such as GPUs.

cs.IR↗

arXiv2023

Private Graph Extraction via Feature Explanations

Privacy and interpretability are two important ingredients for achieving trustworthy machine learning. We study the interplay of these two aspects in graph machine learning through graph reconstruction attacks. The goal of the adversary here is to reconstruct the graph structure of the training data given access to model explanations. Based on the different kinds of auxiliary information available to the adversary, we propose several graph reconstruction attacks. We show that additional knowledge of post-hoc feature explanations substantially increases the success rate of these attacks. Further, we investigate in detail the differences between attack performance with respect to three different classes of explanation methods for graph neural networks: gradient-based, perturbation-based, and surrogate model-based methods. While gradient-based explanations reveal the most in terms of the graph structure, we find that these explanations do not always score high in utility. For the other two classes of explanations, privacy leakage increases with an increase in explanation utility. Finally, we propose a defense based on a randomized response mechanism for releasing the explanations, which substantially reduces the attack success rate. Our code is available at https://github.com/iyempissy/graph-stealing-attacks-with-explanation

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arXiv2023

DINE: Dimensional Interpretability of Node Embeddings

Graphs are ubiquitous due to their flexibility in representing social and technological systems as networks of interacting elements. Graph representation learning methods, such as node embeddings, are powerful approaches to map nodes into a latent vector space, allowing their use for various graph tasks. Despite their success, only few studies have focused on explaining node embeddings locally. Moreover, global explanations of node embeddings remain unexplored, limiting interpretability and debugging potentials. We address this gap by developing human-understandable explanations for dimensions in node embeddings. Towards that, we first develop new metrics that measure the global interpretability of embedding vectors based on the marginal contribution of the embedding dimensions to predicting graph structure. We say that an embedding dimension is more interpretable if it can faithfully map to an understandable sub-structure in the input graph - like community structure. Having observed that standard node embeddings have low interpretability, we then introduce DINE (Dimension-based Interpretable Node Embedding), a novel approach that can retrofit existing node embeddings by making them more interpretable without sacrificing their task performance. We conduct extensive experiments on synthetic and real-world graphs and show that we can simultaneously learn highly interpretable node embeddings with effective performance in link prediction.

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arXiv2023

Does Black-box Attribute Inference Attacks on Graph Neural Networks Constitute Privacy Risk?

Graph neural networks (GNNs) have shown promising results on real-life datasets and applications, including healthcare, finance, and education. However, recent studies have shown that GNNs are highly vulnerable to attacks such as membership inference attack and link reconstruction attack. Surprisingly, attribute inference attacks has received little attention. In this paper, we initiate the first investigation into attribute inference attack where an attacker aims to infer the sensitive user attributes based on her public or non-sensitive attributes. We ask the question whether black-box attribute inference attack constitutes a significant privacy risk for graph-structured data and their corresponding GNN model. We take a systematic approach to launch the attacks by varying the adversarial knowledge and assumptions. Our findings reveal that when an attacker has black-box access to the target model, GNNs generally do not reveal significantly more information compared to missing value estimation techniques. Code is available.

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arXiv2022

Privacy and Transparency in Graph Machine Learning: A Unified Perspective

Graph Machine Learning (GraphML), whereby classical machine learning is generalized to irregular graph domains, has enjoyed a recent renaissance, leading to a dizzying array of models and their applications in several domains. With its growing applicability to sensitive domains and regulations by governmental agencies for trustworthy AI systems, researchers have started looking into the issues of transparency and privacy of graph learning. However, these topics have been mainly investigated independently. In this position paper, we provide a unified perspective on the interplay of privacy and transparency in GraphML. In particular, we describe the challenges and possible research directions for a formal investigation of privacy-transparency tradeoffs in GraphML.

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