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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
Learning Control Admissibility Models with Graph Neural Networks for Multi-Agent Navigation Chenning Yu Hong-Den Yu Sicun Gao 79 17 0 17 Oct 2022
Test-Time Training for Graph Neural Networks Yiqi Wang Chaozhuo Li Wei Jin Rui Li Jianan Zhao Jiliang Tang Xing Xie OOD 109 15 0 17 Oct 2022
Substructure-Atom Cross Attention for Molecular Representation Learning Jiye G. Kim Seungbeom Lee Dongwoo Kim SungSoo Ahn Jaesik Park 59 4 0 15 Oct 2022
HP-GMN: Graph Memory Networks for Heterophilous Graphs Junjie Xu Enyan Dai Xiang Zhang Suhang Wang 81 18 0 15 Oct 2022
Injecting Domain Knowledge from Empirical Interatomic Potentials to Neural Networks for Predicting Material Properties Amit Gupta Daniel S. Karls Mingjian Wen Ilia Nikiforov E. Tadmor George Karypis 82 8 0 14 Oct 2022
Convolutional Neural Networks: Basic Concepts and Applications in Manufacturing Shengli Jiang Shiyi Qin J. Pulsipher Victor M. Zavala AAML 47 5 0 14 Oct 2022
SHINE: SubHypergraph Inductive Neural nEtwork Yuan Luo 116 14 0 13 Oct 2022
Forces are not Enough: Benchmark and Critical Evaluation for Machine Learning Force Fields with Molecular Simulations Xiang Fu Zhenghao Wu Wujie Wang T. Xie S. Keten Rafael Gómez-Bombarelli Tommi Jaakkola 103 146 0 13 Oct 2022
Global Explainability of GNNs via Logic Combination of Learned Concepts Steve Azzolin Antonio Longa Pietro Barbiero Pietro Lio Andrea Passerini 82 57 0 13 Oct 2022
Learning Physical Dynamics with Subequivariant Graph Neural Networks Jiaqi Han Wenbing Huang Hengbo Ma Jiachen Li J. Tenenbaum Chuang Gan AI4CE PINN 109 47 0 13 Oct 2022
Inductive Logical Query Answering in Knowledge Graphs Mikhail Galkin Zhaocheng Zhu Hongyu Ren Jian Tang 79 28 0 13 Oct 2022
Relational Graph Convolutional Neural Networks for Multihop Reasoning: A Comparative Study Ieva Staliunaite P. Gorinski Ignacio Iacobacci GNN 63 0 0 12 Oct 2022
Boosting Graph Neural Networks via Adaptive Knowledge Distillation Zhichun Guo Chunhui Zhang Yujie Fan Yijun Tian Chuxu Zhang Nitesh Chawla 97 36 0 12 Oct 2022
Linkless Link Prediction via Relational Distillation Zhichun Guo William Shiao Shichang Zhang Yozen Liu Nitesh Chawla Neil Shah Tong Zhao 122 43 0 11 Oct 2022
MAgNet: Mesh Agnostic Neural PDE Solver Oussama Boussif D. Assouline L. Benabbou Yoshua Bengio AI4CE 217 30 0 11 Oct 2022
Towards Consistency and Complementarity: A Multiview Graph Information Bottleneck Approach Xiaolong Fan Maoguo Gong Yue Wu Mingyang Zhang Hao Li Xiangming Jiang 67 0 0 11 Oct 2022
Rejecting noise in Baikal-GVD data with neural networks I. Kharuk G. Rubtsov G. Safronov 62 1 0 10 Oct 2022
Robustifying the Multi-Scale Representation of Neural Radiance Fields Nishant Jain Suryansh Kumar Luc Van Gool 82 6 0 09 Oct 2022
Generalized energy and gradient flow via graph framelets Andi Han Dai Shi Zhiqi Shao Junbin Gao 178 13 0 08 Oct 2022
Uplifting Message Passing Neural Network with Graph Original Information Xiao Liu Lijun Zhang Hui Guan GNN 77 2 0 08 Oct 2022
Less is More: SlimG for Accurate, Robust, and Interpretable Graph Mining Jaemin Yoo Meng-Chieh Lee Shubhranshu Shekhar Christos Faloutsos 151 8 0 08 Oct 2022
GRANITE: A Graph Neural Network Model for Basic Block Throughput Estimation O. Sýkora P. Phothilimthana Charith Mendis Amir Yazdanbakhsh GNN 112 21 0 08 Oct 2022
Label Propagation with Weak Supervision Rattana Pukdee Dylan Sam Maria-Florina Balcan Pradeep Ravikumar 87 9 0 07 Oct 2022
ProGReST: Prototypical Graph Regression Soft Trees for Molecular Property Prediction Dawid Rymarczyk D. Dobrowolski Tomasz Danel 103 5 0 07 Oct 2022
Generative Augmented Flow Networks L. Pan Dinghuai Zhang Aaron Courville Longbo Huang Yoshua Bengio 188 49 0 07 Oct 2022
Expander Graph Propagation Andreea Deac Marc Lackenby Petar Velivcković 152 57 0 06 Oct 2022
On the Effectiveness of Hybrid Pooling in Mixup-Based Graph Learning for Language Processing Zeming Dong Qiang Hu Zhenya Zhang Yuejun Guo Maxime Cordy Mike Papadakis Yves Le Traon Jianjun Zhao 96 3 0 06 Oct 2022
Spatial-Temporal Graph Convolutional Gated Recurrent Network for Traffic Forecasting Le Zhao Mingcai Chen Yuntao Du Haiyang Yang Chongjun Wang GNN AI4TS 36 4 0 06 Oct 2022
Reprogramming Pretrained Language Models for Antibody Sequence Infilling Igor Melnyk Vijil Chenthamarakshan Pin-Yu Chen Payel Das Amit Dhurandhar Inkit Padhi Devleena Das 75 33 0 05 Oct 2022
Multi-task Self-supervised Graph Neural Networks Enable Stronger Task Generalization Mingxuan Ju Tong Zhao Qianlong Wen Wenhao Yu Neil Shah Yanfang Ye Chuxu Zhang SSL 78 37 0 05 Oct 2022
TPGNN: Learning High-order Information in Dynamic Graphs via Temporal Propagation Zehong Wang Qi Li Donghua Yu 65 3 0 03 Oct 2022
MultiScale MeshGraphNets Meire Fortunato Tobias Pfaff Peter Wirnsberger Alexander Pritzel Peter W. Battaglia AI4CE 98 78 0 02 Oct 2022
Gradient Gating for Deep Multi-Rate Learning on Graphs T. Konstantin Rusch B. Chamberlain Michael W. Mahoney Michael M. Bronstein Siddhartha Mishra 125 59 0 02 Oct 2022
Tensor-reduced atomic density representations James P. Darby D. P. Kovács Ilyes Batatia M. A. Caro G. Hart Christoph Ortner Gábor Csányi 133 33 0 02 Oct 2022
Heterogeneous Graph Contrastive Multi-view Learning Zehong Wang Qi Li Donghua Yu Xiaolong Han Xiaohong Gao Shigen Shen 93 34 0 01 Oct 2022
Differentiable Parsing and Visual Grounding of Natural Language Instructions for Object Placement Zirui Zhao W. Lee David Hsu OOD 86 9 0 01 Oct 2022
Ten Years after ImageNet: A 360° Perspective on AI Sanjay Chawla Preslav Nakov Ahmed Ali Wendy Hall Issa M. Khalil Xiaosong Ma Husrev Taha Sencar Ingmar Weber Michael Wooldridge Tingyue Yu 31 0 0 01 Oct 2022
MLPInit: Embarrassingly Simple GNN Training Acceleration with MLP Initialization Xiaotian Han Tong Zhao Yozen Liu Helen Zhou Neil Shah GNN 160 39 0 30 Sep 2022
Graph Neural Networks for Link Prediction with Subgraph Sketching B. Chamberlain S. Shirobokov Emanuele Rossi Fabrizio Frasca Thomas Markovich Nils Y. Hammerla Michael M. Bronstein Max Hansmire 133 85 0 30 Sep 2022
FusionRetro: Molecule Representation Fusion via In-Context Learning for Retrosynthetic Planning Songtao Liu Zhengkai Tu Minkai Xu Zuobai Zhang Lu Lin Rex Ying Jian Tang Peilin Zhao Dinghao Wu 101 12 0 30 Sep 2022
Improving Molecular Pretraining with Complementary Featurizations Yanqiao Zhu Dingshuo Chen Yuanqi Du Yingze Wang Qiang Liu Shu Wu AI4CE 75 7 0 29 Sep 2022
Provably expressive temporal graph networks Amauri Souza Diego Mesquita Samuel Kaski Vikas Garg 151 62 0 29 Sep 2022
Predicting CO $_2$ Absorption in Ionic Liquids with Molecular Descriptors and Explainable Graph Neural Networks Yue-Cheng Jian Yuyang Wang A. Farimani 53 5 0 29 Sep 2022
Machine learning and invariant theory Ben Blum-Smith Soledad Villar AI4CE 112 18 0 29 Sep 2022
Towards General-Purpose Representation Learning of Polygonal Geometries Gengchen Mai C. Jiang Weiwei Sun Rui Zhu Yao Xuan Ling Cai K. Janowicz Stefano Ermon Ni Lao 84 38 0 29 Sep 2022
Deep learning and multi-level featurization of graph representations of microstructural data Reese E. Jones Cosmin Safta A. Frankel AI4CE 70 4 0 29 Sep 2022
polyBERT: A chemical language model to enable fully machine-driven ultrafast polymer informatics Christopher Kuenneth R. Ramprasad 103 113 0 29 Sep 2022
A Survey on Graph Neural Networks and Graph Transformers in Computer Vision: A Task-Oriented Perspective Chaoqi Chen Yushuang Wu Qiyuan Dai Hong-Yu Zhou Mutian Xu Sibei Yang Xiaoguang Han Yizhou Yu ViT MedIm AI4CE 139 82 0 27 Sep 2022
Material Prediction for Design Automation Using Graph Representation Learning Shijie Bian Daniele Grandi Kaveh Hassani Elliot Sadler Bodia Borijin ... Andrew Wang Thomas Lu R. Otis Nhut Ho Bingbing Li AI4CE 84 4 0 26 Sep 2022
Overcoming Referential Ambiguity in Language-Guided Goal-Conditioned Reinforcement Learning Hugo Caselles-Dupré Olivier Sigaud Mohamed Chetouani 71 2 0 26 Sep 2022