Neural Message Passing for Quantum Chemistry

4 April 2017

Justin Gilmer

Papers citing "Neural Message Passing for Quantum Chemistry"

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Title
Locality-Aware Graph-Rewiring in GNNs Federico Barbero A. Velingker Amin Saberi Michael M. Bronstein Francesco Di Giovanni 48 28 0 02 Oct 2023
A Unified View on Neural Message Passing with Opinion Dynamics for Social Networks Outongyi Lv Bingxin Zhou Jing Wang Xiang Xiao Weishu Zhao Lirong Zheng 30 1 0 02 Oct 2023
Cooperative Graph Neural Networks Ben Finkelshtein Xingyue Huang Michael M. Bronstein .Ismail .Ilkan Ceylan GNN 47 20 0 02 Oct 2023
The Map Equation Goes Neural: Mapping Network Flows with Graph Neural Networks Christopher Blöcker Chester Tan Ingo Scholtes 37 1 0 02 Oct 2023
Drug Discovery with Dynamic Goal-aware Fragments Seul Lee Seanie Lee Kenji Kawaguchi Sung Ju Hwang 28 5 0 02 Oct 2023
Helios: An Efficient Out-of-core GNN Training System on Terabyte-scale Graphs with In-memory Performance Jie Sun Mo Sun Zheng Zhang Jun Xie Zuocheng Shi Zihan Yang Jie Zhang Fei Wu Zeke Wang GNN 44 5 0 02 Oct 2023
GNRK: Graph Neural Runge-Kutta method for solving partial differential equations Hoyun Choi Sungyeop Lee B. Kahng Junghyo Jo AI4CE 39 1 0 01 Oct 2023
PACIA: Parameter-Efficient Adapter for Few-Shot Molecular Property Prediction Shiguang Wu Yaqing Wang Quanming Yao 27 4 0 01 Oct 2023
ResolvNet: A Graph Convolutional Network with multi-scale Consistency Christian Koke Abhishek Saroha Yuesong Shen Marvin Eisenberger Daniel Cremers GNN 32 1 0 30 Sep 2023
DURENDAL: Graph deep learning framework for temporal heterogeneous networks Manuel Dileo Matteo Zignani S. Gaito 50 1 0 30 Sep 2023
One for All: Towards Training One Graph Model for All Classification Tasks Hao Liu Jiarui Feng Lecheng Kong Ningyue Liang Dacheng Tao Yixin Chen Muhan Zhang AI4CE 26 115 0 29 Sep 2023
Learning Over Molecular Conformer Ensembles: Datasets and Benchmarks Yanqiao Zhu Jeehyun Hwang Keir Adams Zhen Liu B. Nan ... Olaf Wiest Olexandr Isayev Connor W. Coley Yizhou Sun Wei Wang 35 6 0 29 Sep 2023
AI ensemble for signal detection of higher order gravitational wave modes of quasi-circular, spinning, non-precessing binary black hole mergers Minyang Tian Eliu A. Huerta Huihuo Zheng 27 1 0 29 Sep 2023
On the Power of the Weisfeiler-Leman Test for Graph Motif Parameters Matthias Lanzinger Pablo Barceló 15 7 0 29 Sep 2023
Controlling Continuous Relaxation for Combinatorial Optimization Yuma Ichikawa 34 4 0 29 Sep 2023
Exploiting Edge Features in Graphs with Fused Network Gromov-Wasserstein Distance Junjie Yang Matthieu Labeau Steeven Villa OT 31 1 0 28 Sep 2023
Can LLMs Effectively Leverage Graph Structural Information through Prompts, and Why? Jin Huang Xingjian Zhang Qiaozhu Mei Jiaqi Ma 43 14 0 28 Sep 2023
LagrangeBench: A Lagrangian Fluid Mechanics Benchmarking Suite Stefania Costantini Gianluca Galletti Fabian Fritz Stefan Adami Nikolaus A. Adams 45 13 0 28 Sep 2023
3D-Mol: A Novel Contrastive Learning Framework for Molecular Property Prediction with 3D Information Taojie Kuang Yiming Ren Zhixiang Ren 41 7 0 28 Sep 2023
Compositional Sculpting of Iterative Generative Processes Yixuan Wang Sebastiaan De Peuter Mingtong Zhang Vikas K. Garg Samuel Kaski Tommi Jaakkola DiffM 33 15 0 28 Sep 2023
Graph-level Representation Learning with Joint-Embedding Predictive Architectures Geri Skenderi Hang Li Jiliang Tang Marco Cristani AI4TS GNN 54 3 0 27 Sep 2023
SANGEA: Scalable and Attributed Network Generation Valentin Lemaire Youssef Achenchabe Lucas Ody Houssem Eddine Souid G. Aversano Nicolas Posocco S. Skhiri 35 2 0 27 Sep 2023
Label Deconvolution for Node Representation Learning on Large-scale Attributed Graphs against Learning Bias Zhihao Shi Jie Wang Fanghua Lu Hanzhu Chen Defu Lian Zheng Wang Jieping Ye Feng Wu AI4CE 32 6 0 26 Sep 2023
Learning dislocation dynamics mobility laws from large-scale MD simulations N. Bertin Vasily V. Bulatov Fei Zhou AI4CE 28 8 0 25 Sep 2023
Weakly Supervised Semantic Segmentation by Knowledge Graph Inference Jia Zhang Bo Peng Xi Wu 37 3 0 25 Sep 2023
Provable Training for Graph Contrastive Learning Yue Yu Tianlin Li Mengmei Zhang Nian Liu Chuan Shi 32 9 0 25 Sep 2023
TouchUp-G: Improving Feature Representation through Graph-Centric Finetuning Jing Zhu Xiang Song V. Ioannidis Danai Koutra Christos Faloutsos 62 13 0 25 Sep 2023
Graph-enhanced Optimizers for Structure-aware Recommendation Embedding Evolution Cong Xu Jun Wang Jianyong Wang Wei Zhang GNN 37 1 0 24 Sep 2023
A Model-Agnostic Graph Neural Network for Integrating Local and Global Information Wenzhuo Zhou Annie Qu Keiland W Cooper Norbert Fortin Babak Shahbaba 47 1 0 23 Sep 2023
E(2)-Equivariant Graph Planning for Navigation Linfeng Zhao Hongyu Li T. Padır Huaizu Jiang Lawson L. S. Wong 32 6 0 22 Sep 2023
Graph Neural Network for Stress Predictions in Stiffened Panels Under Uniform Loading Yuecheng Cai J. Jelovica AI4CE 39 0 0 22 Sep 2023
Dynamic Hypergraph Structure Learning for Traffic Flow Forecasting Yusheng Zhao Xiao Luo Wei Ju C. L. Philip Chen Xiansheng Hua Ming Zhang AI4TS 41 26 0 21 Sep 2023
From Peptides to Nanostructures: A Euclidean Transformer for Fast and Stable Machine Learned Force Fields J. Frank Oliver T. Unke Klaus-Robert Muller Stefan Chmiela 35 3 0 21 Sep 2023
GPT-MolBERTa: GPT Molecular Features Language Model for molecular property prediction Suryanarayanan Balaji Rishikesh Magar Yayati Jadhav and Amir Barati Farimani 26 13 0 20 Sep 2023
InkStream: Real-time GNN Inference on Streaming Graphs via Incremental Update Dan Wu Zhaoying Li Tulika Mitra GNN 17 2 0 20 Sep 2023
Deep Prompt Tuning for Graph Transformers Reza Shirkavand Heng-Chiao Huang 23 7 0 18 Sep 2023
FedGKD: Unleashing the Power of Collaboration in Federated Graph Neural Networks Qiying Pan Ruofan Wu Tengfei Liu Tianyi Zhang Yifei Zhu Weiqiang Wang FedML 48 9 0 18 Sep 2023
Performance of Graph Neural Networks for Point Cloud Applications Dhruv Parikh Bingyi Zhang Rajgopal Kannan Viktor Prasanna Carl E. Busart GNN 3DPC 32 1 0 17 Sep 2023
Recovering Missing Node Features with Local Structure-based Embeddings Victor M. Tenorio Madeline Navarro Santiago Segarra Antonio G. Marques 27 3 0 16 Sep 2023
Uncovering Neural Scaling Laws in Molecular Representation Learning Dingshuo Chen Yanqiao Zhu Jieyu Zhang Yuanqi Du Zhixun Li Qiang Liu Shu Wu Liang Wang 37 17 0 15 Sep 2023
Utilizing Hybrid Trajectory Prediction Models to Recognize Highly Interactive Traffic Scenarios Maximilian Zipfl Sven Spickermann J. Marius Zöllner 33 1 0 13 Sep 2023
Spectral Convergence of Complexon Shift Operators Purui Zhang Xingchao Jian Feng Ji Wee Peng Tay Bihan Wen 21 1 0 12 Sep 2023
Molecular Conformation Generation via Shifting Scores Zihan Zhou Ruiying Liu Chaolong Ying Ruimao Zhang Tianshu Yu DiffM 34 2 0 12 Sep 2023
MatSciML: A Broad, Multi-Task Benchmark for Solid-State Materials Modeling Kin Long Kelvin Lee Carmelo Gonzales Marcel Nassar Matthew Spellings Mikhail Galkin Santiago Miret 47 16 0 12 Sep 2023
Learning the Geodesic Embedding with Graph Neural Networks Bo Pang Zhongtian Zheng Guoping Wang Peng-Shuai Wang GNN 27 7 0 11 Sep 2023
Distance-Restricted Folklore Weisfeiler-Leman GNNs with Provable Cycle Counting Power Junru Zhou Jiarui Feng Xiyuan Wang Muhan Zhang 27 9 0 10 Sep 2023
Redundancy-Free Self-Supervised Relational Learning for Graph Clustering Si-Yu Yi Wei Ju Yifang Qin Xiao Luo Luchen Liu Yong-Dao Zhou Ming Zhang 51 24 0 09 Sep 2023
Unleashing the Power of Graph Learning through LLM-based Autonomous Agents Lanning Wei Zhiqiang He Huan Zhao Quanming Yao LLMAG 43 8 0 08 Sep 2023
Graph Neural Networks Use Graphs When They Shouldn't Maya Bechler-Speicher Ido Amos Ran Gilad-Bachrach Amir Globerson GNN AI4CE 16 15 0 08 Sep 2023
Curve Your Attention: Mixed-Curvature Transformers for Graph Representation Learning Sungjun Cho Seunghyuk Cho Sungwoo Park Hankook Lee Ho Hin Lee Moontae Lee 44 6 0 08 Sep 2023