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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
Why Propagate Alone? Parallel Use of Labels and Features on Graphs Yangkun Wang Jiarui Jin Weinan Zhang Yongyi Yang Jiuhai Chen Quan Gan Yong Yu Zheng Zhang Zengfeng Huang David Wipf AAML 129 12 0 14 Oct 2021
SoGCN: Second-Order Graph Convolutional Networks Peihao Wang Yuehao Wang Hua Lin Jianbo Shi 89 3 0 14 Oct 2021
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Continuous Conditional Random Field Convolution for Point Cloud Segmentation Fei Yang Franck Davoine Huan Wang Zhong Jin 3DV 3DPC 102 34 0 12 Oct 2021
Relative Molecule Self-Attention Transformer Lukasz Maziarka Dawid Majchrowski Tomasz Danel Piotr Gaiñski Jacek Tabor Igor T. Podolak Pawel M. Morkisz Stanislaw Jastrzebski MedIm 100 36 0 12 Oct 2021
Neural Algorithmic Reasoners are Implicit Planners Andreea Deac Petar Velivcković Ognjen Milinković Pierre-Luc Bacon Jian Tang Mladen Nikolic OffRL 72 24 0 11 Oct 2021
Graph-Guided Network for Irregularly Sampled Multivariate Time Series Xiang Zhang M. Zeman Theodoros Tsiligkaridis Marinka Zitnik MLAU AI4TS 113 113 0 11 Oct 2021
Understanding Pooling in Graph Neural Networks Daniele Grattarola Daniele Zambon F. Bianchi Cesare Alippi GNN FAtt AI4CE 461 97 0 11 Oct 2021
Graph Neural Network Guided Local Search for the Traveling Salesperson Problem Benjamin H. Hudson Qingbiao Li Matthew Malencia Amanda Prorok 106 69 0 11 Oct 2021
Automatic Text Extractive Summarization Based on Graph and Pre-trained Language Model Attention Yuanze Lin Jinwen Ma GNN 53 1 0 10 Oct 2021
CoRGi: Content-Rich Graph Neural Networks with Attention Jooyeon Kim A. Lamb Simon Woodhead Simon L. Peyton Jones Cheng Zheng Miltiadis Allamanis 73 6 0 10 Oct 2021
Haar Wavelet Feature Compression for Quantized Graph Convolutional Networks Moshe Eliasof Ben Bodner Eran Treister GNN 79 9 0 10 Oct 2021
An In-depth Summary of Recent Artificial Intelligence Applications in Drug Design Yi Zhang AI4CE 82 6 0 10 Oct 2021
Learning 3D Representations of Molecular Chirality with Invariance to Bond Rotations Keir Adams L. Pattanaik Connor W. Coley 105 33 0 08 Oct 2021
3D Infomax improves GNNs for Molecular Property Prediction Hannes Stärk Dominique Beaini Gabriele Corso Prudencio Tossou Christian Dallago Stephan Günnemann Pietro Lio AI4CE 129 208 0 08 Oct 2021
Stable Prediction on Graphs with Agnostic Distribution Shift Shengyu Zhang Kun Kuang J. Qiu Jin Yu Zhou Zhao Hongxia Yang Zhongfei Zhang Leilei Gan OOD 120 8 0 08 Oct 2021
From Stars to Subgraphs: Uplifting Any GNN with Local Structure Awareness Lingxiao Zhao Wei Jin Leman Akoglu Neil Shah GNN 155 165 0 07 Oct 2021
Pre-training Molecular Graph Representation with 3D Geometry Shengchao Liu Hanchen Wang Weiyang Liu Joan Lasenby Hongyu Guo Jian Tang 203 324 0 07 Oct 2021
Equivariant Subgraph Aggregation Networks Beatrice Bevilacqua Fabrizio Frasca Derek Lim Balasubramaniam Srinivasan Chen Cai G. Balamurugan M. Bronstein Haggai Maron 150 180 0 06 Oct 2021
Geometric and Physical Quantities Improve E(3) Equivariant Message Passing Johannes Brandstetter Rob D. Hesselink Elise van der Pol Erik J. Bekkers Max Welling 130 244 0 06 Oct 2021
Colmena: Scalable Machine-Learning-Based Steering of Ensemble Simulations for High Performance Computing Logan T. Ward Ganesh Sivaraman J. G. Pauloski Y. Babuji Ryan Chard ... R. Assary Kyle Chard L. Curtiss R. Thakur Ian Foster 59 40 0 06 Oct 2021
Attentive Walk-Aggregating Graph Neural Networks M. F. Demirel Shengchao Liu Siddhant Garg Zhenmei Shi Yingyu Liang 133 10 0 06 Oct 2021
Recurrent Multigraph Integrator Network for Predicting the Evolution of Population-Driven Brain Connectivity Templates Oytun Demirbilek I. Rekik 60 5 0 06 Oct 2021
Data-Centric AI Requires Rethinking Data Notion Mustafa Hajij Ghada Zamzmi Karthikeyan N. Ramamurthy Aldo Guzmán-Sáenz 112 16 0 06 Oct 2021
A Comparison of Neural Network Architectures for Data-Driven Reduced-Order Modeling A. Gruber M. Gunzburger L. Ju Zhu Wang GNN 112 63 0 05 Oct 2021
Permute Me Softly: Learning Soft Permutations for Graph Representations Giannis Nikolentzos George Dasoulas Michalis Vazirgiannis GNN 86 9 0 05 Oct 2021
Classification of hierarchical text using geometric deep learning: the case of clinical trials corpus Sohrab Ferdowsi Nikolay Borissov J. Knafou P. Amini Douglas Teodoro 33 7 0 04 Oct 2021
Scaling Graph-based Deep Learning models to larger networks Miquel Ferriol Galmés José Suárez-Varela Krzysztof Rusek Pere Barlet-Ros A. Cabellos-Aparicio GNN AI4CE 74 8 0 04 Oct 2021
Molformer: Motif-based Transformer on 3D Heterogeneous Molecular Graphs Fang Wu Dragomir R. Radev Huabin Xing ViT 144 59 0 04 Oct 2021
Motif-based Graph Self-Supervised Learning for Molecular Property Prediction Zaixin Zhang Qi Liu Hao Wang Chengqiang Lu Chee-Kong Lee SSL AI4CE 108 264 0 03 Oct 2021
Graph Pointer Neural Networks Tian-bao Yang Yujing Wang Z. Yue Yaming Yang Yunhai Tong Jing Bai 112 37 0 03 Oct 2021
Light Field Saliency Detection with Dual Local Graph Learning andReciprocative Guidance Nian Liu Wangbo Zhao Dingwen Zhang Junwei Han Ling Shao 84 35 0 02 Oct 2021
Reconstruction for Powerful Graph Representations Leonardo Cotta Christopher Morris Bruno Ribeiro AI4CE 233 79 0 01 Oct 2021
Molecule3D: A Benchmark for Predicting 3D Geometries from Molecular Graphs Zhao Xu Youzhi Luo Xuan Zhang Xinyi Xu Yaochen Xie Meng Liu Kaleb Dickerson Cheng Deng Maho Nakata Shuiwang Ji 102 40 0 30 Sep 2021
Multi Scale Graph Wavenet for Wind Speed Forecasting Neetesh Rathore Pradeep Rathore Arghya Basak S. Nistala Venkataramana Runkana AI4TS 113 19 0 30 Sep 2021
MobTCast: Leveraging Auxiliary Trajectory Forecasting for Human Mobility Prediction Hao Xue Flora D. Salim Yongli Ren Nuria Oliver 78 72 0 30 Sep 2021
Equivariant Neural Network for Factor Graphs Fan-Yun Sun Jonathan Kuck Hao Tang Stefano Ermon 97 1 0 29 Sep 2021
Vitruvion: A Generative Model of Parametric CAD Sketches Ari Seff Wenda Zhou Nick Richardson Ryan P. Adams 96 66 0 29 Sep 2021
Dynamic Adaptive Spatio-temporal Graph Convolution for fMRI Modelling A. E. Gazzar R. Thomas G. Wingen 75 20 0 26 Sep 2021
Scalable deeper graph neural networks for high-performance materials property prediction Sadman Sadeed Omee Steph-Yves M. Louis Nihang Fu Lai Wei Sourin Dey Rongzhi Dong Qinyang Li Jianjun Hu 132 77 0 25 Sep 2021
Spatial Aggregation and Temporal Convolution Networks for Real-time Kriging Yuankai Wu Dingyi Zhuang Mengying Lei A. Labbe Lijun Sun AI4TS 105 25 0 24 Sep 2021
GeomGCL: Geometric Graph Contrastive Learning for Molecular Property Prediction Shuangli Li Jingbo Zhou Tong Xu Dejing Dou Hui Xiong AI4CE 89 123 0 24 Sep 2021
Efficient, Interpretable Graph Neural Network Representation for Angle-dependent Properties and its Application to Optical Spectroscopy Tim Hsu Tuan Anh Pham N. Keilbart Stephen E. Weitzner James Chapman Penghao Xiao Shenghao Qiu Xiao Chen B. Wood 41 3 0 23 Sep 2021
CSAGN: Conversational Structure Aware Graph Network for Conversational Semantic Role Labeling Han Wu Kun Xu Linqi Song GNN 81 8 0 23 Sep 2021
Adaptive Neural Message Passing for Inductive Learning on Hypergraphs Devanshu Arya D. K. Gupta Stevan Rudinac Marcel Worring 89 13 0 22 Sep 2021
Deep Policies for Online Bipartite Matching: A Reinforcement Learning Approach Mohammad Ali Alomrani Reza Moravej Elias Boutros Khalil OffRL 88 22 0 21 Sep 2021
Graph Neural Networks for Graph Drawing Matteo Tiezzi Gabriele Ciravegna Marco Gori 91 21 0 21 Sep 2021
Chemical-Reaction-Aware Molecule Representation Learning Hongwei Wang Weijian Li Xiaomeng Jin Kyunghyun Cho Heng Ji Jiawei Han Martin D. Burke 183 64 0 21 Sep 2021
A Meta-Learning Approach for Training Explainable Graph Neural Networks Indro Spinelli Simone Scardapane A. Uncini 99 22 0 20 Sep 2021
Feature Correlation Aggregation: on the Path to Better Graph Neural Networks Jieming Zhou Tong Zhang Pengfei Fang L. Petersson Mehrtash Harandi GNN 111 1 0 20 Sep 2021