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Neural Message Passing for Quantum Chemistry

4 April 2017

Justin Gilmer

Papers citing "Neural Message Passing for Quantum Chemistry"

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Title
Mesh-Informed Neural Operator : A Transformer Generative Approach Yaozhong Shi Zachary E. Ross D. Asimaki Kamyar Azizzadenesheli AI4CE 38 0 0 20 Jun 2025
Mitigating Over-Squashing in Graph Neural Networks by Spectrum-Preserving Sparsification Langzhang Liang Fanchen Bu Zixing Song Zenglin Xu Shirui Pan Kijung Shin 16 0 0 19 Jun 2025
SlepNet: Spectral Subgraph Representation Learning for Neural Dynamics Siddharth Viswanath Rahul Singh Yanlei Zhang J. Adam Noah Joy Hirsch Smita Krishnaswamy 22 0 0 19 Jun 2025
Relational Deep Learning: Challenges, Foundations and Next-Generation Architectures Vijay Prakash Dwivedi Charilaos I. Kanatsoulis Shenyang Huang Jure Leskovec GNN 3DV 44 0 0 19 Jun 2025
Over-squashing in Spatiotemporal Graph Neural Networks Ivan Marisca Jacob Bamberger Cesare Alippi Michael M. Bronstein 42 0 0 18 Jun 2025
Automated Decision-Making on Networks with LLMs through Knowledge-Guided Evolution Xiaohan Zheng Lanning Wei Yong Li Quanming Yao GNN 20 0 0 17 Jun 2025
Uncertainty-Aware Graph Neural Networks: A Multi-Hop Evidence Fusion Approach Qingfeng Chen Shiyuan Li Yixin Liu Shirui Pan Geoffrey I. Webb Shichao Zhang EDL 44 0 0 16 Jun 2025
Spectra-to-Structure and Structure-to-Spectra Inference Across the Periodic Table Yufeng Wang Peiyao Wang Lu Ma Yuewei Lin Qun Liu Haibin Ling 69 0 0 13 Jun 2025
FIGNN: Feature-Specific Interpretability for Graph Neural Network Surrogate Models Riddhiman Raut R. Maulik Shivam Barwey AI4CE 20 0 0 13 Jun 2025
pLSTM: parallelizable Linear Source Transition Mark networks Korbinian Poppel Richard Freinschlag Thomas Schmied Wei Lin Sepp Hochreiter 26 0 0 13 Jun 2025
Starting Positions Matter: A Study on Better Weight Initialization for Neural Network Quantization S. Yun A. Wong MQ 104 0 0 12 Jun 2025
GLGENN: A Novel Parameter-Light Equivariant Neural Networks Architecture Based on Clifford Geometric Algebras Ekaterina Filimoshina Dmitry Shirokov 87 0 0 11 Jun 2025
Graph-Based Physics-Guided Urban PM2.5 Air Quality Imputation with Constrained Monitoring Data Shangjie Du Hui Wei Dong Yoon Lee Zhizhang Hu Shijia Pan 30 1 0 07 Jun 2025
Rapid training of Hamiltonian graph networks without gradient descent Atamert Rahma Chinmay Datar Ana Cukarska Felix Dietrich AI4CE 22 0 0 06 Jun 2025
Flow-Attentional Graph Neural Networks Pascal Plettenberg Dominik Köhler Bernhard Sick Josephine M. Thomas 37 0 0 06 Jun 2025
Positional Encoding meets Persistent Homology on Graphs Yogesh Verma Amauri Souza Vikas Garg 47 0 0 06 Jun 2025
Large Language Models are Good Relational Learners Fang Wu Vijay Prakash Dwivedi Jure Leskovec 40 0 0 06 Jun 2025
chemtrain-deploy: A parallel and scalable framework for machine learning potentials in million-atom MD simulations Paul Fuchs Weilong Chen Stephan Thaler Julija Zavadlav 63 0 0 04 Jun 2025
Multi-domain anomaly detection in a 5G network Thomas Hoger Philippe Owezarski 10 0 0 04 Jun 2025
Modeling All-Atom Glycan Structures via Hierarchical Message Passing and Multi-Scale Pre-training Minghao Xu Jiaze Song Keming Wu Xiangxin Zhou Bin Cui Wentao Zhang 69 0 0 02 Jun 2025
Improving Multi-Vehicle Perception Fusion with Millimeter-Wave Radar Assistance Zhiqing Luo Yi Wang Yingying He Wei Wang 29 0 0 01 Jun 2025
State Estimation and Control of Dynamic Systems from High-Dimensional Image Data Ashik E Rasul Hyung-Jin Yoon 58 0 0 30 May 2025
WILTing Trees: Interpreting the Distance Between MPNN Embeddings Masahiro Negishi Thomas Gärtner Pascal Welke OT 31 0 0 30 May 2025
Hyperbolic-PDE GNN: Spectral Graph Neural Networks in the Perspective of A System of Hyperbolic Partial Differential Equations Juwei Yue Haikuo Li Jiawei Sheng Xiaodong Li Taoyu Su Tingwen Liu Li Guo 49 0 0 29 May 2025
The Generalized Skew Spectrum of Graphs Armando Bellante Martin Plávala Alessandro Luongo 49 0 0 29 May 2025
DOPPLER: Dual-Policy Learning for Device Assignment in Asynchronous Dataflow Graphs Xinyu Yao Daniel Bourgeois Abhinav C. P. Jain Yuxin Tang Jiawen Yao Zhimin Ding Arlei Silva C. Jermaine OffRL 40 0 0 29 May 2025
AMBER: Adaptive Mesh Generation by Iterative Mesh Resolution Prediction Niklas Freymuth Tobias Würth Nicolas Schreiber B. Gyenes Andreas Boltres ... Tai Hoang Philipp Dahlinger P. Becker Luise Kärger Gerhard Neumann AI4CE 36 0 0 29 May 2025
Directed Homophily-Aware Graph Neural Network Aihu Zhang Jiaxing Xu Mengcheng Lan Shili Xiang Yiping Ke 54 0 0 28 May 2025
FALCON: An ML Framework for Fully Automated Layout-Constrained Analog Circuit Design Asal Mehradfar Xuzhe Zhao Yilun Huang Emir Ceyani Yankai Yang Shihao Han Hamidreza Aghasi Salman Avestimehr 31 0 0 28 May 2025
Geometric Hyena Networks for Large-scale Equivariant Learning Artem Moskalev Mangal Prakash Junjie Xu Tianyu Cui Rui Liao Tommaso Mansi 45 1 0 28 May 2025
Copresheaf Topological Neural Networks: A Generalized Deep Learning Framework Mustafa Hajij Lennart Bastian Sarah Osentoski Hardik Kabaria John L. Davenport ... Joseph G. Kocheemoolayil Nastaran Shahmansouri Adrian Lew Theodore Papamarkou Tolga Birdal 70 0 0 27 May 2025
Aggregation Buffer: Revisiting DropEdge with a New Parameter Block Dooho Lee Myeong Kong Sagad Hamid Cheonwoo Lee Jaemin Yoo 44 0 0 27 May 2025
CellCLAT: Preserving Topology and Trimming Redundancy in Self-Supervised Cellular Contrastive Learning Bin Qin Qirui Ji Jiangmeng Li Yupeng Wang Xuesong Wu Jianwen Cao Fanjiang Xu 39 0 0 27 May 2025
Learnable Kernel Density Estimation for Graphs Xudong Wang Ziheng Sun Chris Ding Jicong Fan 46 0 0 27 May 2025
Proxy-Free GFlowNet Ruishuo Chen Xun Wang Rui Hu Zhuoran Li Longbo Huang 74 0 0 26 May 2025
OCN: Effectively Utilizing Higher-Order Common Neighbors for Better Link Prediction Juntong Wang Xiyuan Wang Muhan Zhang 112 0 0 26 May 2025
Interpretable Graph Learning Over Sets of Temporally-Sparse Data Andrea Zerio Maya Bechler-Speicher Maor Huri Marie Vibeke Vestergaard Ran Gilad-Bachrach Tine Jess Samir Bhatt Aleksejs Sazonovs 40 0 0 25 May 2025
Tokenizing Electron Cloud in Protein-Ligand Interaction Learning H. Lin Odin Zhang Jia Xu Yunfan Liu Zheng Cheng Lirong Wu Yufei Huang Zhifeng Gao Stan Z. Li 51 0 0 25 May 2025
How Particle System Theory Enhances Hypergraph Message Passing Yixuan Ma Kai Yi Pietro Lio Shi Jin Yu Wang 44 0 0 24 May 2025
Meta Pruning via Graph Metanetworks : A Meta Learning Framework for Network Pruning Yewei Liu Xiyuan Wang Muhan Zhang DD GNN 55 0 0 24 May 2025
An Iterative Framework for Generative Backmapping of Coarse Grained Proteins Georgios Kementzidis Erin Wong John Nicholson Ruichen Xu Yuefan Deng 53 0 0 23 May 2025
Benchmark for Antibody Binding Affinity Maturation and Design Xinyan Zhao Yi-Ching Tang Akshita Singh Victor J Cantu KwanHo An ... Adam E Stogsdill Ashwin Kumar Ramesh Zhiqiang An Xiaoqian Jiang Yejin Kim 13 0 0 23 May 2025
DAM-GT: Dual Positional Encoding-Based Attention Masking Graph Transformer for Node Classification Chenyang Li Jinsong Chen John E. Hopcroft Kun He 53 0 0 23 May 2025
Early-Exit Graph Neural Networks Andrea Giuseppe Di Francesco Maria Sofia Bucarelli F. M. Nardini R. Perego Nicola Tonellotto Fabrizio Silvestri 140 0 0 23 May 2025
Directed Semi-Simplicial Learning with Applications to Brain Activity Decoding Manuel Lecha Andrea Cavallo Francesca Dominici Ran Levi Alessio Del Bue Elvin Isufi Pietro Morerio Claudio Battiloro AI4CE 107 0 0 23 May 2025
Convexified Message-Passing Graph Neural Networks Saar Cohen Noa Agmon Uri Shaham GNN 41 0 0 23 May 2025
Materials Generation in the Era of Artificial Intelligence: A Comprehensive Survey Zhixun Li Bin Cao Rui Jiao Liang Wang Ding Wang ... Qiang Liu Yu Rong Liang Wang Tong-yi Zhang Jeffrey Xu Yu 3DV AI4CE 108 1 0 22 May 2025
Joint Relational Database Generation via Graph-Conditional Diffusion Models Mohamed Amine Ketata David Lüdke Leo Schwinn Stephan Günnemann DiffM 39 0 0 22 May 2025
Scalable Graph Generative Modeling via Substructure Sequences Zehong Wang Zheyuan Zhang Tianyi Ma Chuxu Zhang Yanfang Ye AI4CE 71 0 0 22 May 2025
Oversmoothing, Oversquashing, Heterophily, Long-Range, and more: Demystifying Common Beliefs in Graph Machine Learning Adrian Arnaiz-Rodriguez Federico Errica AI4CE 91 1 0 21 May 2025