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Danai Koutra

Publications and source records attributed to Danai Koutra.

At least 19 recordsLinked to original sources
arXiv2026

When GNNs Fail: Quantifying and Overcoming Temporal Correlation Volatility in Time Series

Modeling multivariate time series by representing them as graphs, where individual series act as nodes and pairwise temporal corre- lations serve as edges, has gained significant traction. Recent advances in Graph Neural Networks (GNNs) have demonstrated strong perfor- mance by assuming a static graph topology and aggregating information from neighboring series. In this work, we investigate the representa- tional power of GNNs for forecasting under both static and dynamic settings (i.e., when pairwise correlations evolve drastically over time) and identify critical limitations in current architectures. To formalize this, we first propose Temporal Correlation Volatility (TCV), a model- agnostic metric designed to quantify the distributional evolution of these latent structures. We establish a clear connection between TCV and performance degradation, demonstrating that many popular models, including Transformers, generalize poorly in high-TCV settings and are often outperformed by simple structure-agnostic baselines. To address these limitations, we propose Graph Layer for Inference in Dynamic En- vironments (GLIDE), a novel GNN layer enhanced by two theoretically grounded design mechanisms: (D1) Path-based Message Passing, which captures path-based neighborhoods and (D2) Static and Dynamic Propagation Separation, which identifies optimal dynamics via local static approximation. These components significantly improve learning under dynamic topology while preserving robustness in static scenarios. Ex- tensive experiments on synthetic and real-world benchmarks show that GLIDE improves average performance by up to 45.6% across static and dynamic settings, with the largest gain reaching 85.7%. The source code is available at https://github.com/ChenS676/GLIDE.

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arXiv2026

Preserving Item Semantics for Free: Rethinking Token Initialization in LLM-Based Generative Recommendation

Recent advances in generative recommendation (GR) leverage large language models (LLMs) as recommender backbones, enabling LLMs to directly generate recommendations conditioned on item-interaction histories. In these systems, items are often represented through semantic IDs (SIDs) added to the LLM vocabulary as special tokens. Ideally, SIDs imbue item token representations with semantic priors, thereby improving model generalization. However, standard vocabulary expansion typically initializes these tokens as random Gaussian vectors, discarding the SIDs' underlying continuous geometry and forcing the LLM to relearn token relationships from interaction data. To demonstrate the consequences of this design, we first show that training from this initialization tends to organize SID embeddings around item popularity rather than semantics. We further show that, despite partially reducing the reliance on popularity and improving cold item performance, the computationally expensive process of continual pretraining (CPT) fails to reliably recover the original semantic geometry. To address these findings, we propose a simple, parameter-free intervention that initializes SID token embeddings directly from their corresponding centroids in the semantic embedding space. Requiring only a few lines of code and no additional training or inference overhead, this drop-in approach improves pure-SFT Recall@5 by up to 16%, reaches peak performance with up to 40% fewer SFT steps, and improves cold-item Recall@5 by up to 60%. Moreover, on datasets that benefit from additional CPT, centroid initialization reaches comparable performance while requiring half as many CPT epochs. Together, our findings show that preserving SID geometry, beyond shared-prefix structure, provides a simple and effective semantic prior for LLM-based GR.

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arXiv2026

Formalizing and Mitigating Structural Distortion in LLM Attention for Graph Reasoning

Large Language Models (LLMs) have shown promise for reasoning over Text-Attributed Graphs (TAGs). However, applying LLMs to graphs requires linearizing their structure into sequences, introducing distortion rooted in the graph bandwidth problem. While this distortion has been shown to degrade performance, it is often attributed to prompt design or model scale, leaving the underlying mechanism unclear. In this work, we show \textit{how} rotary positional embeddings turn graph linearization into bandwidth-dependent attention decay, suppressing attention between graph-adjacent nodes that are forced far apart in the serialized sequence. This shifts the focus of LLM-based graph reasoning from prompt engineering and scaling toward correcting attention misalignment. Motivated by this analysis, we propose \textbf{G}raph-\textbf{a}ligned \textbf{L}anguage \textbf{A}ttention (\textbf{GaLA}), a lightweight, inference-time modification for LLMs. GaLA biases attention toward graph-adjacent nodes while preserving the LLM's sequential inductive biases. Across TAG benchmarks, GaLA improves performance with negligible overhead, demonstrating that distortion is a correctable bottleneck in LLM-based graph reasoning.

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arXiv2026

Experiment-as-Code Labs: A Declarative Stack for AI-Driven Scientific Discovery

To unleash the full potential of AI for Science, we must untether the agents from a purely digital environment. The agent's ability to control and explore in real-world labs is essential because the physical lab remains foundational to scientific discovery. While some tasks can be performed on a computer (e.g., data analysis, running simulated experiments), Eureka moments could occur at any time while operating lab instruments (e.g., when a scientist notices unexpected clues, intuition may prompt a real-time course change). Although autonomous labs are on the rise, which expose programmable APIs to control scientific instruments via software, bridging the gap between increasingly powerful AI agents and automated lab equipment requires innovation that draws insights from computer systems. We propose a new paradigm called ``Experiment-as-Code (EaC) Labs,'' where a core concept is to encode experiments as declarative configurations that can be compiled down to device-level APIs. AI agents come up with hypotheses and experiments, written as an ensemble of declarative configurations. The systems layer performs program analysis, safety checks, resource assignment, and job orchestration. Finally, programmatic experimentation occurs via actuating the device APIs. This is a general stack that is science-, lab-, and instrument-independent, representing a novel synthesis across the physical, systems, and intelligence layers to unleash the next breakthrough in AI for Science.

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arXiv2026

AgentDR: Dynamic Recommendation with Implicit Item-Item Relations via LLM-based Agents

Recent agent-based recommendation frameworks aim to simulate user behaviors by incorporating memory mechanisms and prompting strategies, but they struggle with hallucinating non-existent items and full-catalog ranking. Besides, a largely underexplored opportunity lies in leveraging LLMs'commonsense reasoning to capture user intent through substitute and complement relationships between items, which are usually implicit in datasets and difficult for traditional ID-based recommenders to capture. In this work, we propose a novel LLM-agent framework, AgenDR, which bridges LLM reasoning with scalable recommendation tools. Our approach delegates full-ranking tasks to traditional models while utilizing LLMs to (i) integrate multiple recommendation outputs based on personalized tool suitability and (ii) reason over substitute and complement relationships grounded in user history. This design mitigates hallucination, scales to large catalogs, and enhances recommendation relevance through relational reasoning. Through extensive experiments on three public grocery datasets, we show that our framework achieves superior full-ranking performance, yielding on average a twofold improvement over its underlying tools. We also introduce a new LLM-based evaluation metric that jointly measures semantic alignment and ranking correctness.

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arXiv2025

GRAPHTEXTACK: A Realistic Black-Box Node Injection Attack on LLM-Enhanced GNNs

Text-attributed graphs (TAGs), which combine structural and textual node information, are ubiquitous across many domains. Recent work integrates Large Language Models (LLMs) with Graph Neural Networks (GNNs) to jointly model semantics and structure, resulting in more general and expressive models that achieve state-of-the-art performance on TAG benchmarks. However, this integration introduces dual vulnerabilities: GNNs are sensitive to structural perturbations, while LLM-derived features are vulnerable to prompt injection and adversarial phrasing. While existing adversarial attacks largely perturb structure or text independently, we find that uni-modal attacks cause only modest degradation in LLM-enhanced GNNs. Moreover, many existing attacks assume unrealistic capabilities, such as white-box access or direct modification of graph data. To address these gaps, we propose GRAPHTEXTACK, the first black-box, multi-modal{, poisoning} node injection attack for LLM-enhanced GNNs. GRAPHTEXTACK injects nodes with carefully crafted structure and semantics to degrade model performance, operating under a realistic threat model without relying on model internals or surrogate models. To navigate the combinatorial, non-differentiable search space of connectivity and feature assignments, GRAPHTEXTACK introduces a novel evolutionary optimization framework with a multi-objective fitness function that balances local prediction disruption and global graph influence. Extensive experiments on five datasets and two state-of-the-art LLM-enhanced GNN models show that GRAPHTEXTACK significantly outperforms 12 strong baselines.

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arXiv2025

Random Search Neural Networks for Efficient and Expressive Graph Learning

Random walk neural networks (RWNNs) have emerged as a promising approach for graph representation learning, leveraging recent advances in sequence models to process random walks. However, under realistic sampling constraints, RWNNs often fail to capture global structure even in small graphs due to incomplete node and edge coverage, limiting their expressivity. To address this, we propose \textit{random search neural networks} (RSNNs), which operate on random searches, each of which guarantees full node coverage. Theoretically, we demonstrate that in sparse graphs, only $O(\log |V|)$ searches are needed to achieve full edge coverage, substantially reducing sampling complexity compared to the $O(|V|)$ walks required by RWNNs (assuming walk lengths scale with graph size). Furthermore, when paired with universal sequence models, RSNNs are universal approximators. We lastly show RSNNs are probabilistically invariant to graph isomorphisms, ensuring their expectation is an isomorphism-invariant graph function. Empirically, RSNNs consistently outperform RWNNs on molecular and protein benchmarks, achieving comparable or superior performance with up to 16$\times$ fewer sampled sequences. Our work bridges theoretical and practical advances in random walk based approaches, offering an efficient and expressive framework for learning on sparse graphs.

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arXiv2025

Glance for Context: Learning When to Leverage LLMs for Node-Aware GNN-LLM Fusion

Learning on text-attributed graphs has motivated the use of Large Language Models (LLMs) for graph learning. However, most fusion strategies are applied uniformly across all nodes and attain only small overall performance gains. We argue this result stems from aggregate metrics that obscure when LLMs provide benefit, inhibiting actionable signals for new strategies. In this work, we reframe LLM-GNN fusion around nodes where GNNs typically falter. We first show that performance can significantly differ between GNNs and LLMs, with each excelling on distinct structural patterns, such as local homophily. To leverage this finding, we propose GLANCE (GNN with LLM Assistance for Neighbor- and Context-aware Embeddings), a framework that invokes an LLM to refine a GNN's prediction. GLANCE employs a lightweight router that, given inexpensive per-node signals, decides whether to query the LLM. Since the LLM calls are non-differentiable, the router is trained with an advantage-based objective that compares the utility of querying the LLM against relying solely on the GNN. Across multiple benchmarks, GLANCE achieves the best performance balance across node subgroups, achieving significant gains on heterophilous nodes (up to $+13\%$) while simultaneously achieving top overall performance. Our findings highlight the value of adaptive, node-aware GNN-LLM architectures, where selectively invoking the LLM enables scalable deployment on large graphs without incurring high computational costs.

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arXiv2025

Understanding and Scaling Collaborative Filtering Optimization from the Perspective of Matrix Rank

Collaborative Filtering (CF) methods dominate real-world recommender systems given their ability to learn high-quality, sparse ID-embedding tables that effectively capture user preferences. These tables scale linearly with the number of users and items, and are trained to ensure high similarity between embeddings of interacted user-item pairs, while maintaining low similarity for non-interacted pairs. Despite their high performance, encouraging dispersion for non-interacted pairs necessitates expensive regularization (e.g., negative sampling), hurting runtime and scalability. Existing research tends to address these challenges by simplifying the learning process, either by reducing model complexity or sampling data, trading performance for runtime. In this work, we move beyond model-level modifications and study the properties of the embedding tables under different learning strategies. Through theoretical analysis, we find that the singular values of the embedding tables are intrinsically linked to different CF loss functions. These findings are empirically validated on real-world datasets, demonstrating the practical benefits of higher stable rank, a continuous version of matrix rank which encodes the distribution of singular values. Based on these insights, we propose an efficient warm-start strategy that regularizes the stable rank of the user and item embeddings. We show that stable rank regularization during early training phases can promote higher-quality embeddings, resulting in training speed improvements of up to 66%. Additionally, stable rank regularization can act as a proxy for negative sampling, allowing for performance gains of up to 21% over loss functions with small negative sampling ratios. Overall, our analysis unifies current CF methods under a new perspective, their optimization of stable rank, motivating a flexible regularization method.

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arXiv2025

On the Role of Weight Decay in Collaborative Filtering: A Popularity Perspective

Collaborative filtering (CF) enables large-scale recommendation systems by encoding information from historical user-item interactions into dense ID-embedding tables. However, as embedding tables grow, closed-form solutions become impractical, often necessitating the use of mini-batch gradient descent for training. Despite extensive work on designing loss functions to train CF models, we argue that one core component of these pipelines is heavily overlooked: weight decay. Attaining high-performing models typically requires careful tuning of weight decay, regardless of loss, yet its necessity is not well understood. In this work, we question why weight decay is crucial in CF pipelines and how it impacts training. Through theoretical and empirical analysis, we surprisingly uncover that weight decay's primary function is to encode popularity information into the magnitudes of the embedding vectors. Moreover, we find that tuning weight decay acts as a coarse, non-linear knob to influence preference towards popular or unpopular items. Based on these findings, we propose PRISM (Popularity-awaRe Initialization Strategy for embedding Magnitudes), a straightforward yet effective solution to simplify the training of high-performing CF models. PRISM pre-encodes the popularity information typically learned through weight decay, eliminating its necessity. Our experiments show that PRISM improves performance by up to 4.77% and reduces training times by 38.48%, compared to state-of-the-art training strategies. Additionally, we parameterize PRISM to modulate the initialization strength, offering a cost-effective and meaningful strategy to mitigate popularity bias.

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arXiv2025

Tackling Size Generalization of Graph Neural Networks on Biological Data from a Spectral Perspective

We address the key challenge of size-induced distribution shifts in graph neural networks (GNNs) and their impact on the generalization of GNNs to larger graphs. Existing literature operates under diverse assumptions about distribution shifts, resulting in varying conclusions about the generalizability of GNNs. In contrast to prior work, we adopt a data-driven approach to identify and characterize the types of size-induced distribution shifts and explore their impact on GNN performance from a spectral standpoint, a perspective that has been largely underexplored. Leveraging the significant variance in graph sizes in real biological datasets, we analyze biological graphs and find that spectral differences, driven by subgraph patterns (e.g., average cycle length), strongly correlate with GNN performance on larger, unseen graphs. Based on these insights, we propose three model-agnostic strategies to enhance GNNs' awareness of critical subgraph patterns, identifying size-intensive attention as the most effective approach. Extensive experiments with six GNN architectures and seven model-agnostic strategies across five datasets show that our size-intensive attention strategy significantly improves graph classification on test graphs 2 to 10 times larger than the training graphs, boosting F1 scores by up to 8% over strong baselines.

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arXiv2025

Understanding GNNs and Homophily in Dynamic Node Classification

Homophily, as a measure, has been critical to increasing our understanding of graph neural networks (GNNs). However, to date this measure has only been analyzed in the context of static graphs. In our work, we explore homophily in dynamic settings. Focusing on graph convolutional networks (GCNs), we demonstrate theoretically that in dynamic settings, current GCN discriminative performance is characterized by the probability that a node's future label is the same as its neighbors' current labels. Based on this insight, we propose dynamic homophily, a new measure of homophily that applies in the dynamic setting. This new measure correlates with GNN discriminative performance and sheds light on how to potentially design more powerful GNNs for dynamic graphs. Leveraging a variety of dynamic node classification datasets, we demonstrate that popular GNNs are not robust to low dynamic homophily. Going forward, our work represents an important step towards understanding homophily and GNN performance in dynamic node classification.

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arXiv2025

Learning Laplacian Positional Encodings for Heterophilous Graphs

In this work, we theoretically demonstrate that current graph positional encodings (PEs) are not beneficial and could potentially hurt performance in tasks involving heterophilous graphs, where nodes that are close tend to have different labels. This limitation is critical as many real-world networks exhibit heterophily, and even highly homophilous graphs can contain local regions of strong heterophily. To address this limitation, we propose Learnable Laplacian Positional Encodings (LLPE), a new PE that leverages the full spectrum of the graph Laplacian, enabling them to capture graph structure on both homophilous and heterophilous graphs. Theoretically, we prove LLPE's ability to approximate a general class of graph distances and demonstrate its generalization properties. Empirically, our evaluation on 12 benchmarks demonstrates that LLPE improves accuracy across a variety of GNNs, including graph transformers, by up to 35% and 14% on synthetic and real-world graphs, respectively. Going forward, our work represents a significant step towards developing PEs that effectively capture complex structures in heterophilous graphs.

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arXiv2025

TouchUp-G: Improving Feature Representation through Graph-Centric Finetuning

How can we enhance the node features acquired from Pretrained Models (PMs) to better suit downstream graph learning tasks? Graph Neural Networks (GNNs) have become the state-of-the-art approach for many high-impact, real-world graph applications. For feature-rich graphs, a prevalent practice involves utilizing a PM directly to generate features, without incorporating any domain adaptation techniques. Nevertheless, this practice is suboptimal because the node features extracted from PM are graph-agnostic and prevent GNNs from fully utilizing the potential correlations between the graph structure and node features, leading to a decline in GNNs performance. In this work, we seek to improve the node features obtained from a PM for downstream graph tasks and introduce TOUCHUP-G, which has several advantages. It is (a) General: applicable to any downstream graph task, including link prediction which is often employed in recommender systems; (b) Multi-modal: able to improve raw features of any modality (e.g. images, texts, audio); (c) Principled: it is closely related to a novel metric, feature homophily, which we propose to quantify the potential correlations between the graph structure and node features and we show that TOUCHUP-G can effectively shrink the discrepancy between the graph structure and node features; (d) Effective: achieving state-of-the-art results on four real-world datasets spanning different tasks and modalities.

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arXiv2025

Mosaic of Modalities: A Comprehensive Benchmark for Multimodal Graph Learning

Graph machine learning has made significant strides in recent years, yet the integration of visual information with graph structure and its potential for improving performance in downstream tasks remains an underexplored area. To address this critical gap, we introduce the Multimodal Graph Benchmark (MM-GRAPH), a pioneering benchmark that incorporates both visual and textual information into graph learning tasks. MM-GRAPH extends beyond existing text-attributed graph benchmarks, offering a more comprehensive evaluation framework for multimodal graph learning Our benchmark comprises seven diverse datasets of varying scales (ranging from thousands to millions of edges), designed to assess algorithms across different tasks in real-world scenarios. These datasets feature rich multimodal node attributes, including visual data, which enables a more holistic evaluation of various graph learning frameworks in complex, multimodal environments. To support advancements in this emerging field, we provide an extensive empirical study on various graph learning frameworks when presented with features from multiple modalities, particularly emphasizing the impact of visual information. This study offers valuable insights into the challenges and opportunities of integrating visual data into graph learning.

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arXiv2025

Beyond Unimodal Boundaries: Generative Recommendation with Multimodal Semantics

Generative recommendation (GR) has become a powerful paradigm in recommendation systems that implicitly links modality and semantics to item representation, in contrast to previous methods that relied on non-semantic item identifiers in autoregressive models. However, previous research has predominantly treated modalities in isolation, typically assuming item content is unimodal (usually text). We argue that this is a significant limitation given the rich, multimodal nature of real-world data and the potential sensitivity of GR models to modality choices and usage. Our work aims to explore the critical problem of Multimodal Generative Recommendation (MGR), highlighting the importance of modality choices in GR nframeworks. We reveal that GR models are particularly sensitive to different modalities and examine the challenges in achieving effective GR when multiple modalities are available. By evaluating design strategies for effectively leveraging multiple modalities, we identify key challenges and introduce MGR-LF++, an enhanced late fusion framework that employs contrastive modality alignment and special tokens to denote different modalities, achieving a performance improvement of over 20% compared to single-modality alternatives.

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arXiv2025

GT2Vec: Large Language Models as Multi-Modal Encoders for Text and Graph-Structured Data

Graph-structured information offers rich contextual information that can enhance language models by providing structured relationships and hierarchies, leading to more expressive embeddings for various applications such as retrieval, question answering, and classification. However, existing methods for integrating graph and text embeddings, often based on Multi-layer Perceptrons (MLPs) or shallow transformers, are limited in their ability to fully exploit the heterogeneous nature of these modalities. To overcome this, we propose GT2Vec, a simple yet effective framework that leverages Large Language Models (LLMs) to jointly encode text and graph data. Specifically, GT2Vec employs an MLP adapter to project graph embeddings into the same space as text embeddings, allowing the LLM to process both modalities jointly. Unlike prior work, we also introduce contrastive learning to align the graph and text spaces more effectively, thereby improving the quality of learned joint embeddings. Empirical results across six datasets spanning three tasks, knowledge graph-contextualized question answering, graph-text pair classification, and retrieval, demonstrate that GT2Vec consistently outperforms existing baselines, achieving significant improvements across multiple datasets. These results highlight GT2Vec's effectiveness in integrating graph and text data. Ablation studies further validate the effectiveness of our method.

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arXiv2024

Accurate and Scalable Estimation of Epistemic Uncertainty for Graph Neural Networks

While graph neural networks (GNNs) are widely used for node and graph representation learning tasks, the reliability of GNN uncertainty estimates under distribution shifts remains relatively under-explored. Indeed, while post-hoc calibration strategies can be used to improve in-distribution calibration, they need not also improve calibration under distribution shift. However, techniques which produce GNNs with better intrinsic uncertainty estimates are particularly valuable, as they can always be combined with post-hoc strategies later. Therefore, in this work, we propose G-$Δ$UQ, a novel training framework designed to improve intrinsic GNN uncertainty estimates. Our framework adapts the principle of stochastic data centering to graph data through novel graph anchoring strategies, and is able to support partially stochastic GNNs. While, the prevalent wisdom is that fully stochastic networks are necessary to obtain reliable estimates, we find that the functional diversity induced by our anchoring strategies when sampling hypotheses renders this unnecessary and allows us to support G-$Δ$UQ on pretrained models. Indeed, through extensive evaluation under covariate, concept and graph size shifts, we show that G-$Δ$UQ leads to better calibrated GNNs for node and graph classification. Further, it also improves performance on the uncertainty-based tasks of out-of-distribution detection and generalization gap estimation. Overall, our work provides insights into uncertainty estimation for GNNs, and demonstrates the utility of G-$Δ$UQ in obtaining reliable estimates.

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