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ICLR 2026 — Graph Neural Networks

Graph Neural Networks

242 papers (0 oral)

One for Two: A Unified Framework for Imbalanced Graph Classification via Dynamic Balanced Prototype

Invisible Safety Threat: Malicious Finetuning for LLM via Steganography

Compactness and Consistency: A Conjoint Framework for Deep Graph Clustering

Actions Speak Louder than Prompts: A Large-Scale Study of LLMs for Graph Inference

Verifying Chain-of-Thought Reasoning via Its Computational Graph

Multi-Domain Riemannian Graph Gluing for Building Graph Foundation Models

Modality-free Graph In-context Alignment

Exchangeability of GNN Representations with Applications to Graph Retrieval

MomaGraph: State-Aware Unified Scene Graphs with Vision-Language Models for Embodied Task Planning

mCLM: A Modular Chemical Language Model that Generates Functional and Makeable Molecules

Query-Specific Causal Graph Pruning Under Tiered Knowledge

Multi-Scale Diffusion-Guided Graph Learning with Power-Smoothing Random Walk Contrast for Multi-View Clustering

Beyond Entity Correlations: Disentangling Event Causal Puzzles in Temporal Knowledge Graphs

FSD-CAP: Fractional Subgraph Diffusion with Class-Aware Propagation for Graph Feature Imputation

DAMR: Efficient and Adaptive Context-Aware Knowledge Graph Question Answering with LLM-Guided MCTS

Learning Dynamic Causal Graphs Under Parametric Uncertainty via Polynomial Chaos Expansions

GGBall: Graph Generative Model on Poincaré Ball

GraphOmni: A Comprehensive and Extensible Benchmark Framework for Large Language Models on Graph-theoretic Tasks

Multi-Scale Hypergraph Meets LLMs: Aligning Large Language Models for Time Series Analysis

GeoDiv: Framework for Measuring Geographical Diversity in Text-to-Image Models

Pairwise is Not Enough: Hypergraph Neural Networks for Multi-Agent Pathfinding

Learning from Historical Activations in Graph Neural Networks

Diverse and Sparse Mixture-of-Experts for Causal Subgraph–Based Out-of-Distribution Graph Learning

ODNet: Opinion Dynamics-Inspired Neural Message Passing for Graphs and Hypergraphs

433. Fair in Mind, Fair in Action? A Synchronous Benchmark for Understanding and Generation in UMLLMs

  • Topics: LLMs & Foundation Models, Data-centric & Curation

Early Signs of Steganographic Capabilities in Frontier LLMs

Towards All-Atom Foundation Models for Biomolecular Binding Affinity Prediction

Geometric Graph Neural Diffusion for Stable Molecular Dynamics Simulations

Unified Biomolecular Trajectory Generation via Pretrained Variational Bridge

Synergistic Benefits of Joint Molecule Generation and Property Prediction

538. Graph Random Features for Scalable Gaussian Processes

  • Topics: Graph Neural Networks, Graphs & Combinatorial

Lost in Tokenization: Context as the Key to Unlocking Biomolecular Understanding in Scientific LLMs

A Structured, Tagged, and Localized Visual Question Answering Dataset with Full Sentence Answers and Scene Graphs for Chest X-ray Images

Micro-Macro Coupled Koopman Modeling on Graph for Traffic Flow Prediction

ST-HHOL: Spatio-Temporal Hierarchical Hypergraph Online Learning for Crime Prediction

Youtu-GraphRAG: Vertically Unified Agents for Graph Retrieval-Augmented Complex Reasoning

Plan-Answer-Refine-on-Graph: Structured Planning and Self-Refinement for Large Language Model Reasoning on Knowledge Graphs

Evolving Graph Structured Programs for Circuit Generation with Large Language Models

Exposing Weaknesses of Large Reasoning Models through Graph Algorithm Problems

AdS-GNN - a Conformally Equivariant Graph Neural Network

Graph Representational Learning: When Does More Expressivity Hurt Generalization?

Theoretical Guarantees for Causal Discovery on Large Random Graphs

Graphon Cross-Validation: Assessing Models on Network Data

Structure-Aware Graph Hypernetworks for Neural Program Synthesis

DOPPLER: Dual-Policy Learning for Device Assignment in Asynchronous Dataflow Graphs

Birch SGD: A Tree Graph Framework for Local and Asynchronous SGD Methods

Graph Signal Processing Meets Mamba2: Adaptive Filter Bank via Delta Modulation

UniTrack: Differentiable Graph Representation Learning for Multi-Object Tracking

APT: Towards Universal Scene Graph Generation via Plug-in Adaptive Prompt Tuning

Generating Directed Graphs with Dual Attention and Asymmetric Encoding

Unpacking Human Preference for LLMs: Demographically Aware Evaluation with the HUMAINE Framework

Certified Evaluation of Model-Level Explanations for Graph Neural Networks

OwlEye: Zero-Shot Learner for Cross-Domain Graph Data Anomaly Detection

Low-Rank Few-Shot Node Classification by Node-Level Graph Diffusion

Directional Sheaf Hypergraph Networks: Unifying Learning on Directed and Undirected Hypergraphs

WATS: Wavelet-Aware Temperature Scaling for Reliable Graph Neural Networks

HYPER: A Foundation Model for Inductive Link Prediction with Knowledge Hypergraphs

Revisting Node Affinity Prediction In Temporal Graphs

Beyond Simple Graphs: Neural Multi-Objective Routing on Multigraphs

Fair Graph Machine Learning under Adversarial Missingness Processes

DAG-Math: Graph-of-Thought Guided Mathematical Reasoning in LLMs

Learning Adaptive Distribution Alignment with Neural Characteristic Function for Graph Domain Adaptation

Learning Structure-Semantic Evolution Trajectories for Graph Domain Adaptation

Reference-guided Policy Optimization for Molecular Optimization via LLM Reasoning

MarS-FM: Generative Modeling of Molecular Dynamics via Markov State Models

ATOM: A Pretrained Neural Operator for Multitask Molecular Dynamics

GAGA: Gaussianity-Aware Gaussian Approximation for Efficient 3D Molecular Generation

Learning from the Electronic Structure of Molecules across the Periodic Table

Iterative Distillation for Reward-Guided Fine-Tuning of Diffusion Models in Biomolecular Design

BioMD: All-atom Generative Model for Biomolecular Dynamics Simulation

Enhancing Diffusion-Based Sampling with Molecular Collective Variables

HSG-12M: A Large-Scale Benchmark of Spatial Multigraphs from the Energy Spectra of Non-Hermitian Crystals

BrowseNet: Graph-Based Associative Memory for Contextual Information Retrieval

Align Your Structures: Generating Trajectories with Structure Pretraining for Molecular Dynamics

I2Mole: Interaction-aware Invariant Molecular Learning For Generalizable Property Prediction

Flock: A Knowledge Graph Foundation Model via Learning on Random Walks

ASTGI: Adaptive Spatio-Temporal Graph Interactions for Irregular Multivariate Time Series Forecasting

ℓ1\ell_1 Latent Distance based Continuous-time Graph Representation

CreatiDesign: A Unified Multi-Conditional Diffusion Transformer for Creative Graphic Design

Generate Any Scene: Scene Graph Driven Data Synthesis for Visual Generation Training

Out-of-Distribution Graph Models Merging

CoMem: Compositional Concept-Graph Memory for Vision–Language Adaptation

FSOD-VFM: Few-Shot Object Detection with Vision Foundation Models and Graph Diffusion

Hierarchical Multi-Scale Molecular Conformer Generation

Structurally Human, Semantically Biased: Detecting LLM-Generated References with Embeddings and GNNs

Full-Graph vs. Mini-Batch Training: Comprehensive Analysis from a Batch Size and Fan-Out Size Perspective

Dynamic Multi-sample Mixup with Gradient Exploration for Open-set Graph Anomaly Detection

Adaptive Mixture of Disentangled Experts for Dynamic Graph Out-of-Distribution Generalization

Global-Recent Semantic Reasoning on Dynamic Text-Attributed Graphs with Large Language Models

Controllable Logical Hypothesis Generation for Abductive Reasoning in Knowledge Graphs

PolyGraph Discrepancy: a classifier-based metric for graph generation

Contraction and Hourglass Persistence for Learning on Graphs, Simplices, and Cells

TGM: A Modular and Efficient Library for Machine Learning on Temporal Graphs

Is Graph Unlearning Ready for Practice? A Benchmark on Efficiency, Utility, and Forgetting

Towards Quantifying Long-Range Interactions in Graph Machine Learning: a Large Graph Dataset and a Measurement

: One LLM Token for Explicit Graph Structural Understanding

Temporal Graph Thumbnail: Robust Representation Learning with Global Evolutionary Skeleton

Paradigm Shift of GNN Explainer from Label Space to Prototypical Representation Space

A Scalable Inter-edge Correlation Modeling in CopulaGNN for Link Sign Prediction

Rethinking the Gold Standard: Why Discrete Curvature Fails to Fully Capture Over-squashing in GNNs?

Oversmoothing, "Oversquashing'', Heterophily, Long-Range, and more: Demystifying Common Beliefs in Graph Machine Learning

A Graph Meta-Network for Learning on Kolmogorov–Arnold Networks

Federated Graph-Level Clustering Network with Dual Knowledge Separation

Relational Graph Transformer

Take Note: Your Molecular Dataset Is Probably Aligned

Learning Flexible Forward Trajectories for Masked Molecular Diffusion

Global and Local Topology-Aware Graph Generation via Dual Conditioning Diffusion

Learning Molecular Chirality via Chiral Determinant Kernels

Physically Valid Biomolecular Interaction Modeling with Gauss-Seidel Projection

GALAX: Graph-Augmented Language Model for Explainable Reinforcement-Guided Subgraph Reasoning in Precision Medicine

Si-GT: Fast Interconnect Signal Integrity Analysis for Integrated Circuit Design via Graph Transformers

Characterization and Learning of Causal Graphs with Latent Confounders and Post-treatment Selection from Interventional Data

HarmonyGNNs: Harmonizing Heterophily and Homophily in GNNs via Self-Supervised Node Encoding

Scaling Knowledge Graph Construction through Synthetic Data Generation and Distillation

Training-free Counterfactual Explanation for Temporal Graph Model Inference

3DCS: Datasets and Benchmark for Evaluating Conformational Sensitivity in Molecular Representations

Aria: an Agent for Retrieval and Iterative Auto-Formalization via Dependency Graph

Knowledge Reasoning Language Model: Unifying Knowledge and Language for Inductive Knowledge Graph Reasoning

GraphPlanner: Graph Memory-Augmented Agentic Routing for Multi-Agent LLMs

Robustness in Text-Attributed Graph Learning: Insights, Trade-offs, and New Defenses

Graph-of-Agents: A Graph-based Framework for Multi-Agent LLM Collaboration

On the identifiability of causal graphs with multiple environments

Confident Block Diagonal Structure-Aware Invariable Graph Completion for Incomplete Multi-view Clustering

HOG-Diff: Higher-Order Guided Diffusion for Graph Generation

Bures-Wasserstein Flow Matching for Graph Generation

TopoFormer: Topology Meets Attention for Graph Learning

LogicXGNN: Grounded Logical Rules for Explaining Graph Neural Networks

GNN Explanations that do not Explain and How to find Them

GNN-as-Judge: Unleashing the Power of LLMs for Graph Learning with GNN Feedback

DHG-Bench: A Comprehensive Benchmark for Deep Hypergraph Learning

UrbanGraph: Physics-Informed Spatio-Temporal Dynamic Heterogeneous Graphs for Urban Microclimate Prediction

On the trade-off between expressivity and privacy in graph representation learning

Topology of Reasoning: Retrieved Cell Complex-Augmented Generation for Textual Graph Question Answering

Minimax Sample Complexity of Graph Neural Networks: Lower Bounds and Structural Effects

ATEX-CF: Attack-Informed Counterfactual Explanations for Graph Neural Networks

G-Merging: Graph Models Merging for Parameter-Efficient Multi-Task Knowledge Consolidation

EvA: Evolutionary Attacks on Graphs

Bridging Input Feature Spaces Towards Graph Foundation Models

Can You Hear Me Now? A Benchmark for Long-Range Graph Propagation

LEAP: Local ECT-Based Learnable Positional Encodings for Graphs

Gelato: Graph Edit Distance via Autoregressive Neural Combinatorial Optimization

Rapid Training of Hamiltonian Graph Networks Using Random Features

GraphShield: Graph-Theoretic Modeling of Network-Level Dynamics for Robust Jailbreak Detection

Escaping the Homophily Trap: A Threshold-free Graph Outlier Detection Framework via Clustering-guided Edge Reweighting

VoG: Enhancing LLM Reasoning through Stepwise Verification on Knowledge Graphs

FragFM: Hierarchical Framework for Efficient Molecule Generation via Fragment-Level Discrete Flow Matching

h-MINT: Modeling Pocket-Ligand Binding with Hierarchical Molecular Interaction Network

KGOT: Unified Knowledge Graph and Optimal Transport Pseudo-Labeling for Molecule-Protein Interaction Prediction

Enhancing Molecular Property Predictions by Learning from Bond Modelling and Interactions

SubDyve: Subgraph-Driven Dynamic Propagation for Virtual Screening Enhancement Controlling False Positive

MolEditRL: Structure-Preserving Molecular Editing via Discrete Diffusion and Reinforcement Learning

TetraGT: Tetrahedral Geometry-Driven Explicit Token Interactions with Graph Transformer for Molecular Representation Learning

Improving Long-Range Interactions in Graph Neural Simulators via Hamiltonian Dynamics

FlowSymm: Physics–Aware, Symmetry–Preserving Graph Attention for Network Flow Completion

Graph-Theoretic Intrinsic Reward: Guiding RL with Effective Resistance

Learning Hierarchical and Geometry-Aware Graph Representations for Text-to-CAD

LinearRAG: Linear Graph Retrieval Augmented Generation on Large-scale Corpora

MolecularIQ: Characterizing Chemical Reasoning Capabilities Through Symbolic Verification on Molecular Graphs

SAGA: Structural Aggregation Guided Alignment with Dynamic View and Neighborhood Order Selection for Multiview Graph Domain Adaptation

CaTs and DAGs: Integrating Directed Acyclic Graphs with Transformers for Causally Constrained Predictions

Healthcare Insurance Fraud Detection via Continual Fiedler Vector Graph Model

BoGrape: Bayesian optimization over graphs with shortest-path encoded

Neural Graduated Assignment for Maximum Common Edge Subgraphs

Panoptic Pairwise Distortion Graph

Discrete Bayesian Sample Inference for Graph Generation

Graph homophily booster: Reimagining the role of discrete features in heterophilic graph learning

CheckMate! Watermarking Graph Diffusion Models in Polynomial Time

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

Efficient Learning on Large Graphs using a Densifying Regularity Lemma

Disrupting Hierarchical Reasoning: Adversarial Protection for Geographic Privacy in Multimodal Reasoning Models

On the Expressive Power of GNNs for Boolean Satisfiability

Learning from Algorithm Feedback: One-Shot SAT Solver Guidance with GNNs

HGNet: Scalable Foundation Model for Automated Knowledge Graph Generation from Scientific Literature

Adversarial Robustness of Graph Transformers

4040. Explainable Mixture Models through Differentiable Rule Learning

  • Topics: Interpretability & Mechanistic Interpretability

Inductive Reasoning for Temporal Knowledge Graphs with Emerging Entities

Non-Clashing Teaching in Graphs: Algorithms, Complexity, and Bounds

SigmaDock: Untwisting Molecular Docking with Fragment-Based SE(3) Diffusion

HEIST: A Graph Foundation Model for Spatial Transcriptomics and Proteomics Data

OpenPros: A Large-Scale Dataset for Limited View Prostate Ultrasound Computed Tomography

Temporally Detailed Hypergraph Neural ODE for Disease Progression Modeling

EGG-SR: Embedding Symbolic Equivalence into Symbolic Regression via Equality Graph

Safe Continuous-time Multi-Agent Reinforcement Learning via Epigraph Form

GTool: Graph Enhanced Tool Planning with Large Language Model

GPS: Graph-guided Proactive Information Seeking in Large Language Models

LINGOLY-TOO: Disentangling Reasoning from Knowledge with Templatised Orthographic Obfuscation

RPG: A Repository Planning Graph for Unified and Scalable Codebase Generation

A Brain Graph Foundation Model: Pre-Training and Prompt-Tuning across Broad Atlases and Disorders

Entropy-Guided Dynamic Tokens for Graph-LLM Alignment in Molecular Understanding

When to use Graphs in RAG: A Comprehensive Analysis for Graph Retrieval-Augmented Generation

SynCoGen: Synthesizable 3D Molecule Generation via Joint Reaction and Coordinate Modeling

CLAUSE: Agentic Neuro-Symbolic Knowledge Graph Reasoning via Dynamic Learnable Context Engineering

Graph-based Nearest Neighbors with Dynamic Updates via Random Walks

Lightweight Transformer for EEG Classification via Balanced Signed Graph Algorithm Unrolling

InfoDet: A Dataset for Infographic Element Detection

PoSh: Using Scene Graphs to Guide LLMs-as-a-Judge for Detailed Image Descriptions

Query-Aware Flow Diffusion for Graph-Based RAG with Retrieval Guarantees

FRIEDA: Benchmarking Multi-Step Cartographic Reasoning in Vision-Language Models

AtlasKV: Augmenting LLMs with Billion-Scale Knowledge Graphs in 20GB VRAM

DM4CT: Benchmarking Diffusion Models for Computed Tomography Reconstruction

Pisces: Cryptography-based Private Retrieval-Augmented Generation with Dual-Path Retrieval

ReLaSH: Reconstructing Joint Latent Spaces for Efficient Generation of Synthetic Hypergraphs with Hyperlink Attributes

Canonical Tree Cover Neural Networks for Expressive and Invariant Graph Learning

On the Universality and Complexity of GNN for Solving Second-order Cone Programs

DR-GGAD: Dual Residual Centering for Mitigating Anomaly Non‑Discriminativity in Generalist Graph Anomaly Detection

GraphUniverse: Synthetic Graph Generation for Evaluating Inductive Generalization

On The Expressive Power of GNN Derivatives

Low-pass Personalized Subgraph Federated Recommendation

LRIM: a Physics-Based Benchmark for Provably Evaluating Long-Range Capabilities in Graph Learning

Atomic HINs: Entity-Attribute Duality for Heterogeneous Graph Modeling

Forest-Based Graph Learning for Semi-Supervised Node Classification

Self-Consistency Improves the Trustworthiness of Self-Interpretable GNNs

Dyslexify: A Mechanistic Defense Against Typographic Attacks in CLIP

ProofFlow: A Dependency Graph Approach to Faithful Proof Autoformalization

ChartGalaxy: A Dataset for Infographic Chart Understanding and Generation

GDGB: A Benchmark for Generative Dynamic Text-Attributed Graph Learning

Graph Diffusion Transformers are In-Context Molecular Designers

A Genetic Algorithm for Navigating Synthesizable Molecular Spaces

MolLangBench: A Comprehensive Benchmark for Language-Prompted Molecular Structure Recognition, Editing, and Generation

A Function-Centric Graph Neural Network Approach for Predicting Electron Densities

Triangle Multiplication is All You Need for Biomolecular Structure Representations

Optimal transport unlocks end-to-end learning for single-molecule localization

SAGE: Spatial-visual Adaptive Graph Exploration for Efficient Visual Place Recognition

Routing Channel-Patch Dependencies in Time Series Forecasting with Graph Spectral Decomposition

GCGNet: Graph-Consistent Generative Network for Time Series Forecasting with Exogenous Variables

GARLIC: Graph Attention-based Relational Learning of Multivariate Time Series in Intensive Care

G-reasoner: Foundation Models for Unified Reasoning over Graph-structured Knowledge

Explore-on-Graph: Incentivizing Autonomous Exploration of Large Language Models on Knowledge Graphs with Path-refined Reward Modeling

Graph Tokenization for Bridging Graphs and Transformers

Topological Anomaly Quantification for Semi-supervised Graph Anomaly Detection

ODEBrain: Continuous-Time EEG Graph for Modeling Dynamic Brain Networks

From Large to Small: Transferring CUDA Optimization Expertise via Reasoning Graph

Are we measuring oversmoothing in graph neural networks correctly?

Can Vision–Language Models Assess Graphic Design Aesthetics? A Benchmark, Evaluation, and Dataset Perspective.

Neural Message-Passing on Attention Graphs for Hallucination Detection