Graph Neural Networks

Also known as GNN

Follow this topic Ask about this topic

Latest papers 686

88 papers in the last four weeks, up 31% on the four weeks before. 0.5% of all new papers.

All topics

MolGraphBench: A Benchmark of GNN Architectures for Molecular Regression Tasks
Feb 24, 2026Rajan, Ishaan GuptaGraph Neural Networks Molecular Property Prediction
School of Interdisciplinary Research (SIRe), IIT Delhi, New Delhi-110016, India · Department of Biochemical Engineering and Biotechnology (DBEB), IIT Delhi, New Delhi-110016, India
CITED: A Decision Boundary-Aware Signature for GNNs Towards Model Extraction Defense
Feb 23, 2026Bolin Shen, Md Shamim Seraj, Zhan Cheng +2Model Extraction Attacks Graph Neural Networks
Department of Computer Science, Florida State University, Tallahassee, Florida, United States · Department of Mathematics, University of Wisconsin, Madison, Wisconsin, United States
Spiking Graph Predictive Coding for Reliable OOD Generalization
Feb 22, 2026Jing Ren, Jiapeng Du, Bowen Li +6OOD Generalization Graph Neural Networks
RMIT University, Melbourne, Australia · University of Auckland, Auckland, New Zealand · CSIRO’s Data61, Melbourne, Australia +1
Training-Free Cross-Architecture Merging for Graph Neural Networks
Feb 22, 2026Rishabh Bhattacharya, Vikaskumar Kalsariya, Naresh ManwaniModel Merging Graph Neural Networks
International Institute of Information Technology, Hyderabad, India
CTS-Bench: Benchmarking Graph Coarsening Trade-offs for GNNs in Clock Tree Synthesis
Feb 22, 2026Barsat Khadka, Kawsher Roxy, Md Rubel AhmedGraph Coarsening Electronic Design Automation
The University of Southern Mississippi, Hattiesburg, Mississippi, USA · Intel Corporation, Hillsboro, Oregon, USA · Louisiana Tech University, Ruston, Louisiana, USA
Pavement Missing Condition Data Imputation through Collective Learning-Based Graph Neural Networks
Feb 22, 2026Ke Yu, Lu GaoIncomplete Data Imputation Graph Neural Networks
School of Computing and Information, University of Pittsburgh · Department of Civil & Environmental Engineering, University of Houston
Unifying approach to uniform expressivity of graph neural networks
Feb 20, 2026Huan Luo, Jonni VirtemaGraph Neural Networks GNN Expressivity
School of Computer Science, University of Sheffield, UK · School of Computing Science, University of Glasgow, UK
Generating adversarial inputs for a graph neural network model of AC power flow
Feb 20, 2026Robert ParkerNeural Surrogate Modeling Graph Neural Networks
Los Alamos National Laboratory, Los Alamos, NM, USA
Optimizing Graph Causal Classification Models: Estimating Causal Effects and Addressing Confounders
Feb 20, 2026Simi Job, Xiaohui Tao, Taotao Cai +3Graph Neural Networks Causal Inference
School of Mathematics, Physics, and Computing, University of Southern Queensland, Australia · School of Data Science, Lingnan University, Hong Kong · School of Business, University of Southern Queensland, Australia +1
COMBA: Cross Batch Aggregation for Learning Large Graphs with Context Gating State Space Models
Feb 19, 2026Jiajun Shen, Yufei Jin, Yi He +1Graph Representation Learning Graph Neural Networks
Florida Atlantic University · William & Mary
A Benchmark Analysis of Graph and Non-Graph Methods for Caenorhabditis Elegans Neuron Classification
Feb 19, 2026Jingqi Lu, Keqi Han, Yun Wang +2Classification Node Classification
Department of Computer Science, Emory University, USA · Department of Biomedical Informatics, Emory University, USA · College of AI, Tsinghua University, China
Semi-Supervised Learning on Graphs using Graph Neural Networks
Feb 19, 2026Juntong Chen, Claire Donnat, Olga Klopp +1Graph Neural Networks Graph-Based Semi-Supervised Learning
School of Mathematical Sciences, Xiamen University · Department of Statistics, University of Chicago · ESSEC Business School +1
A Locality Radius Framework for Understanding Relational Inductive Bias in Database Learning
Feb 19, 2026Aadi Joshi, Kavya BhandRelational Deep Learning Graph Neural Networks
Dept. of Computer Engineering, Vishwakarma Institute of Technology, Pune, India.
AdvSynGNN: Structure-Adaptive Graph Neural Nets via Adversarial Synthesis and Self-Corrective Propagation
Feb 19, 2026Rong Fu, Chunlei Meng, Shuo Yin +2Graph Neural Networks Graph Structure Learning
Independent Researcher
Hardware-accelerated graph neural networks: an alternative approach for neuromorphic event-based audio classification and keyword spotting on SoC FPGA
Feb 18, 2026Kamil Jeziorek, Piotr Wzorek, Krzysztof Blachut +6Audio Classification Keyword Spotting
The AGH University of Krakow, Poland · Graduate School of Science and Technology, Keio University, Japan · CEA-List, Université Grenoble Alpes, France
Graph neural network for colliding particles with an application to sea ice floe modeling
Feb 18, 2026Ruibiao ZhuGraph Neural Networks Physics-Based Simulation
College of Systems and Society, The Australian National University, ACT, 2600, Australia.
Investigating GNN Convergence on Large Randomly Generated Graphs with Realistic Node Feature Correlations
Feb 18, 2026Mohammed Zain Ali AhmedGraph Neural Networks GNN Expressivity
Beyond ReLU: Bifurcation, Oversmoothing, and Topological Priors
Feb 17, 2026Erkan Turan, Gaspard Abel, Maysam Behmanesh +2Graph Neural Networks Neural Network Activation Functions
LIX, Ecole Polytechnique, IP Paris · Université Paris Saclay, Université Paris Cité, ENS Paris Saclay, CNRS, SSA, INSERM, Centre Borelli, F-91190, Gif-sur-Yvette, France · Centre d’Analyse et de Mathématique Sociales, EHESS, CNRS, 75006 Paris, France..
On the Geometric Coherence of Global Aggregation in Federated Graph Neural Networks
Feb 17, 2026Chethana Prasad Kabgere, Shylaja SSFederated Graph Learning Federated Learning Aggregation
Department of Computer Science and Engineering, PES University, Bengaluru, Karnataka, 560085, India
Learning to Approximate Uniform Facility Location via Graph Neural Networks
Feb 13, 2026Chendi Qian, Christopher Morris, Stefanie Jegelka +1Graph Neural Networks Combinatorial Optimization
RWTH Aachen University, Germany · Technical University of Munich, Germany · Massachusetts Institute of Technology, USA +1
Breaking the Reasoning Horizon in Entity Alignment Foundation Models
Jan 29, 2026Yuanning Cui, Zequn Sun, Wei Hu +2Graph Neural Networks Graph Foundation Models
1Nanjing University of Information Science and Technology · 2State Key Laboratory for Novel Software Technology, Nanjing University · 3National Institute of Healthcare Data Science, Nanjing University, Nanjing +2
FloydNet: A Learning Paradigm for Global Relational Reasoning
Jan 27, 2026Jingcheng Yu, Mingliang Zeng, Qiwei YeGraph Neural Networks Relational Reasoning
Beijing Academy of Artificial Intelligence
Graph Neural Networks are Heuristics
Jan 19, 2026Yimeng Min, Carla P. GomesTraveling Salesperson Problem Graph Neural Networks
Department of Computer Science Cornell University Ithaca, NY, USA
A General Neural Backbone for Mixed-Integer Linear Optimization via Dual Attention
Jan 8, 2026Peixin Huang, Yaoxin Wu, Yining Ma +3Graph Neural Networks Mixed-Integer Linear Programming
Shenzhen Research Institute, Shandong University, China
FuseSampleAgg: One-Pass Neighborhood Estimation for Budgeted Knowledge-Graph Refresh and Validation
Nov 17, 2025Aleksandar Stanković, Haoran Du, Xinming WangGraph Neural Networks GPU Kernel Optimization
University of Novi Sad, Novi Sad, Serbia · Shanghai Key Lab of Intelligent Information Processing,2026 College of Computer Science and Artificial Intelligence, Fudan University, China · Institute of Automation, Chinese Academy of Sciences, China
Enhancing Graph Representations with Neighborhood-Contextualized Message-Passing
Nov 14, 2025Brian Godwin Lim, Galvin Brice Lim, Renzo Roel Tan +2Graph Neural Networks Graph Representation Learning
Nara Institute of Science and Technology, Kyoto University, and Ateneo de Manila University · UNI-President Information Philippines Corporation · Nara Institute of Science and Technology and Ateneo de Manila University +2
GraphToxin: Reconstructing Full Unlearned Graphs from Graph Unlearning
Nov 14, 2025Ying Song, Balaji PalanisamyGraph Neural Networks Machine Unlearning
University of Pittsburgh Pittsburgh, PA, USA
PRGCN: A Graph Memory Network for Cross-Sequence Pattern Reuse in 3D Human Pose Estimation
Oct 22, 2025Zhuoyang Xie, Yibo Zhao, Hui Huang +2Memory-Augmented Neural Networks Graph Neural Networks
College of Computer Science and Artificial Intelligence, Wenzhou University, Wenzhou, 325035, P.R China. · the Key Laboratory of Computer Vision and System, Ministry of Education, Tianjin University of Technology, Tianjin, 300384, China. · School of Data Science and Artificial Intelligence, Wenzhou University of Technology, Wenzhou, 325000, P.R China. +1
Variational Mixture of Graph Neural Experts for Alzheimer's Disease Recognition across Frequency Bands in EEG Brain Networks
Oct 13, 2025Jun-En Ding, Anna Zilverstand, Shihao Yang +2Alzheimer's Disease Electroencephalography
Department of Industrial and Systems Engineering, Rutgers University, Piscataway, NJ, USA · Department of Psychiatry and Behavioral Sciences, University of Minnesota, Minneapolis, MN, USA · Institute of Brain Science, College of Medicine, National Yang-Ming Chiao Tung University, Taipei City, Taiwan
Structured Spectral Graph Representation Learning for Multi-label Abnormality Analysis from 3D CT Scans
Oct 12, 2025Theo Di Piazza, Carole Lazarus, Olivier Nempont +1Graph Neural Networks Graph Representation Learning
INSA Lyon, University of Lyon, CNRS, INSERM, CREATIS UMR 5220, U1294, Villeurbanne, France · Hospices Civil de Lyon, Lyon, France · Philips Clinical Informatics, Innovation Paris, France

Feb 24, 2026J/K move · Enter open · S save

MolGraphBench: A Benchmark of GNN Architectures for Molecular Regression Tasks

Rajan, Ishaan Gupta

School of Interdisciplinary Research (SIRe), IIT Delhi, New Delhi-110016, India · Department of Biochemical Engineering and Biotechnology (DBEB), IIT Delhi, New Delhi-110016, India

Graph Neural Networks Molecular Property Prediction Molecular Representation Learning

Open paper AskPDF arXiv

Molecules are often represented as SMILES strings, which can be readily converted to hand-crafted descriptors or fingerprints (FP) for molecular property prediction. Research has demonstrated that SMILES can be converted to molecular graphs

G = (V, E)

, with atoms as nodes

(V)

and bonds as edges

(E)

. These molecular graphs can subsequently be used to train graph neural networks (GNN) models. Despite the recent surge in application of GNN (existing and novel architectures) for molecular property prediction, a rigorous benchmark is still lacking. We propose MolGraphBench, a comprehensive benchmark of four commonly used GNN models for molecular property prediction. Benchmarking results demonstrate graph convolutional network (GCN) and graph isomorphism networks (GIN) as the optimal GNN architectures for molecular graph regression tasks, based on absolute performance, training efficiency, transfer learning and prediction quality. The study also indicates the non-complementary nature of molecular fingerprints in the fusion (GNN-FP) framework. Furthermore, our GNN models achieved performance superior or comparable performance to current state-of-the-art GNN baselines across three datasets (GCN with RMSE of

0.518

on B3DB, GIN-FP with RMSE of

1.022

on FreeSolv and GIN with MAE of

63.783

on RT datasets). Findings from this study indicate that type of GNN-layer, should be treated as a tunable hyperparameter rather than a fixed design choice to achieve superior performance.