v1v2 (latest)

Neural Message Passing for Quantum Chemistry

4 April 2017

Justin Gilmer

Papers citing "Neural Message Passing for Quantum Chemistry"

50 / 3,579 papers shown

Title
Machine Learning Force Fields Oliver T. Unke Stefan Chmiela H. E. Sauceda M. Gastegger I. Poltavsky Kristof T. Schütt A. Tkatchenko K. Müller AI4CE 141 940 0 14 Oct 2020
Medical Code Assignment with Gated Convolution and Note-Code Interaction Shaoxiong Ji Shirui Pan Pekka Marttinen MedIm 103 18 0 14 Oct 2020
Rotation Averaging with Attention Graph Neural Networks J. Thorpe Ruwan Tennakoon A. Bab-Hadiashar OOD 11 1 0 14 Oct 2020
Applying Graph-based Deep Learning To Realistic Network Scenarios Miquel Ferriol Galmés J. Suárez-Varela Pere Barlet-Ros A. Cabellos-Aparicio GNN 50 9 0 13 Oct 2020
Graph Information Bottleneck for Subgraph Recognition Junchi Yu Tingyang Xu Yu Rong Yatao Bian Junzhou Huang Ran He 60 157 0 12 Oct 2020
Towards Expressive Graph Representation Chengsheng Mao Liang Yao Yuan Luo 88 2 0 12 Oct 2020
Locality Preserving Dense Graph Convolutional Networks with Graph Context-Aware Node Representations Wenfeng Liu Maoguo Gong Zedong Tang •. A. K. Qin GNN 81 15 0 12 Oct 2020
DistDGL: Distributed Graph Neural Network Training for Billion-Scale Graphs Da Zheng Chao Ma Minjie Wang Jinjing Zhou Qidong Su Xiang Song Quan Gan Zheng Zhang George Karypis FedML GNN 71 250 0 11 Oct 2020
Controlling Graph Dynamics with Reinforcement Learning and Graph Neural Networks E. Meirom Haggai Maron Shie Mannor Gal Chechik 71 49 0 11 Oct 2020
A Practical Tutorial on Graph Neural Networks I. Ward J. Joyner C. Lickfold Yulan Guo Bennamoun GNN AI4CE 120 15 0 11 Oct 2020
Contrastive Representation Learning: A Framework and Review Phúc H. Lê Khắc Graham Healy Alan F. Smeaton SSL AI4TS 328 722 0 10 Oct 2020
Smooth Variational Graph Embeddings for Efficient Neural Architecture Search Jovita Lukasik David Friede Arber Zela Frank Hutter Margret Keuper 88 19 0 09 Oct 2020
Using Graph Neural Networks for Mass Spectrometry Prediction Hao Zhu Liping Liu S. Hassoun 45 17 0 09 Oct 2020
Learning Binary Decision Trees by Argmin Differentiation Valentina Zantedeschi Matt J. Kusner Vlad Niculae 64 13 0 09 Oct 2020
HyperSAGE: Generalizing Inductive Representation Learning on Hypergraphs Devanshu Arya D. K. Gupta Stevan Rudinac Marcel Worring 71 78 0 09 Oct 2020
Gini in a Bottleneck: Sparse Molecular Representations for Graph Convolutional Neural Networks Ryan Henderson Djork-Arné Clevert F. Montanari GNN 20 0 0 09 Oct 2020
Dirichlet Graph Variational Autoencoder Jia Li Tomas Yu Jiajin Li Honglei Zhang Kangfei Zhao Yu Rong Hong Cheng Junzhou Huang BDL 91 52 0 09 Oct 2020
A Survey of Knowledge-Enhanced Text Generation Wenhao Yu Chenguang Zhu Zaitang Li Zhiting Hu Qingyun Wang Heng Ji Meng Jiang 132 291 0 09 Oct 2020
Hierarchical Relational Inference Aleksandar Stanić Sjoerd van Steenkiste Jürgen Schmidhuber OCL 84 15 0 07 Oct 2020
Simplicial Neural Networks Stefania Ebli M. Defferrard Gard Spreemann GNN 93 131 0 07 Oct 2020
Directional Graph Networks Dominique Beaini Saro Passaro Vincent Létourneau William L. Hamilton Gabriele Corso Pietro Lio 105 193 0 06 Oct 2020
Reward Propagation Using Graph Convolutional Networks Martin Klissarov Doina Precup GNN 64 16 0 06 Oct 2020
On the Universality of Rotation Equivariant Point Cloud Networks Nadav Dym Haggai Maron 3DPC 123 84 0 06 Oct 2020
Data-Driven Learning of Geometric Scattering Networks Alexander Tong Frederik Wenkel Kincaid MacDonald Smita Krishnaswamy Guy Wolf GNN 59 5 0 06 Oct 2020
Fusion 360 Gallery: A Dataset and Environment for Programmatic CAD Construction from Human Design Sequences Karl D. D. Willis Yewen Pu Jieliang Luo Hang Chu Tao Du Joseph G. Lambourne Armando Solar-Lezama Wojciech Matusik 104 65 0 05 Oct 2020
MolDesigner: Interactive Design of Efficacious Drugs with Deep Learning Kexin Huang Tianfan Fu Dawood Khan Ali Abid Ali Abdalla Abubakar Abid Lucas Glass Marinka Zitnik Cao Xiao Jimeng Sun 47 5 0 05 Oct 2020
Improving Generative Imagination in Object-Centric World Models Zhixuan Lin Yi-Fu Wu Skand Peri Bofeng Fu Jindong Jiang Sungjin Ahn OCL 118 81 0 05 Oct 2020
Graph Cross Networks with Vertex Infomax Pooling Maosen Li Siheng Chen Ya Zhang Ivor W. Tsang 114 60 0 05 Oct 2020
A Unified View on Graph Neural Networks as Graph Signal Denoising Yao Ma Xiaorui Liu Tong Zhao Yozen Liu Jiliang Tang Neil Shah AI4CE 118 177 0 05 Oct 2020
The Surprising Power of Graph Neural Networks with Random Node Initialization Ralph Abboud .Ismail .Ilkan Ceylan Martin Grohe Thomas Lukasiewicz 120 227 0 02 Oct 2020
Gaussian Process Molecule Property Prediction with FlowMO Henry B. Moss Ryan-Rhys Griffiths 125 23 0 02 Oct 2020
Computing Graph Neural Networks: A Survey from Algorithms to Accelerators S. Abadal Akshay Jain Robert Guirado Jorge López-Alonso Eduard Alarcón GNN 152 230 0 30 Sep 2020
GraphITE: Estimating Individual Effects of Graph-structured Treatments Shonosuke Harada H. Kashima CML 110 23 0 29 Sep 2020
Physics-Constrained Predictive Molecular Latent Space Discovery with Graph Scattering Variational Autoencoder Navid Shervani-Tabar N. Zabaras BDL DRL 66 4 0 29 Sep 2020
Framework for Designing Filters of Spectral Graph Convolutional Neural Networks in the Context of Regularization Theory Asif Salim S. Sumitra GNN 35 3 0 29 Sep 2020
Information Obfuscation of Graph Neural Networks Peiyuan Liao Han Zhao Keyulu Xu Tommi Jaakkola Geoffrey J. Gordon Stefanie Jegelka Ruslan Salakhutdinov AAML 130 35 0 28 Sep 2020
Towards Heterogeneous Multi-Agent Reinforcement Learning with Graph Neural Networks Douglas De Rizzo Meneghetti Reinaldo A. C. Bianchi 43 9 0 28 Sep 2020
A Robust graph attention network with dynamic adjusted Graph Xianchen Zhou Yaoyun Zeng Hongxia Wang 41 2 0 28 Sep 2020
Heterogeneous Molecular Graph Neural Networks for Predicting Molecule Properties Zeren Shui George Karypis 65 64 0 26 Sep 2020
Graph neural induction of value iteration Andreea Deac Pierre-Luc Bacon Jian Tang 51 10 0 26 Sep 2020
How Neural Networks Extrapolate: From Feedforward to Graph Neural Networks Keyulu Xu Mozhi Zhang Jingling Li S. Du Ken-ichi Kawarabayashi Stefanie Jegelka MLT 184 313 0 24 Sep 2020
Revisiting Graph Convolutional Network on Semi-Supervised Node Classification from an Optimization Perspective Hongwei Zhang Tijin Yan Zenjun Xie Yuanqing Xia Yuan Zhang GNN 81 24 0 24 Sep 2020
Message Passing for Hyper-Relational Knowledge Graphs Mikhail Galkin Priyansh Trivedi Gaurav Maheshwari Ricardo Usbeck Jens Lehmann 175 122 0 22 Sep 2020
GraphCrop: Subgraph Cropping for Graph Classification Yiwei Wang Wei Wang Yuxuan Liang Yujun Cai Bryan Hooi 86 59 0 22 Sep 2020
DGTN: Dual-channel Graph Transition Network for Session-based Recommendation Yujia Zheng Siyi Liu Zekun Li Shu Wu 74 37 0 21 Sep 2020
Improving Graph Property Prediction with Generalized Readout Functions Eric Alcaide OOD AI4CE 38 0 0 21 Sep 2020
Learned Low Precision Graph Neural Networks Yiren Zhao Duo Wang Daniel Bates Robert D. Mullins M. Jamnik Pietro Lio GNN 73 36 0 19 Sep 2020
Chemical Property Prediction Under Experimental Biases Yang Liu H. Kashima AI4CE 52 1 0 18 Sep 2020
Kohn-Sham equations as regularizer: building prior knowledge into machine-learned physics Li Li Stephan Hoyer Ryan Pederson Ruoxi Sun E. D. Cubuk Patrick F. Riley K. Burke AI4CE 94 125 0 17 Sep 2020
Discovering Dynamic Salient Regions for Spatio-Temporal Graph Neural Networks Iulia Duta Andrei Liviu Nicolicioiu Marius Leordeanu 70 6 0 17 Sep 2020