Neural Message Passing for Quantum Chemistry

4 April 2017

Justin Gilmer

Papers citing "Neural Message Passing for Quantum Chemistry"

50 / 3,528 papers shown

Title
A Survey on The Expressive Power of Graph Neural Networks Ryoma Sato 184 172 0 09 Mar 2020
Reinforcement Learning for Combinatorial Optimization: A Survey Nina Mazyavkina S. Sviridov Sergei Ivanov Evgeny Burnaev 44 603 0 07 Mar 2020
Neural Operator: Graph Kernel Network for Partial Differential Equations Zong-Yi Li Nikola B. Kovachki Kamyar Azizzadenesheli Burigede Liu K. Bhattacharya Andrew M. Stuart Anima Anandkumar 27 710 0 07 Mar 2020
Natural Language QA Approaches using Reasoning with External Knowledge Chitta Baral Pratyay Banerjee Kuntal Kumar Pal Arindam Mitra LRM 22 5 0 06 Mar 2020
Teaching Temporal Logics to Neural Networks Christopher Hahn Frederik Schmitt Jens U. Kreber M. Rabe Bernd Finkbeiner NAI 37 66 0 06 Mar 2020
Directional Message Passing for Molecular Graphs Johannes Klicpera Janek Groß Stephan Günnemann 77 850 0 06 Mar 2020
A Geometric Perspective on Visual Imitation Learning Jun Jin Laura Petrich Masood Dehghan Martin Jägersand 69 17 0 05 Mar 2020
PushNet: Efficient and Adaptive Neural Message Passing Julian Busch Jiaxing Pi T. Seidl GNN 35 12 0 04 Mar 2020
Neural Enhanced Belief Propagation on Factor Graphs Victor Garcia Satorras Max Welling 37 95 0 04 Mar 2020
Learning Context-aware Task Reasoning for Efficient Meta-reinforcement Learning Haozhe Jasper Wang Jiale Zhou Xuming He OffRL LRM 27 14 0 03 Mar 2020
Benchmarking Graph Neural Networks Vijay Prakash Dwivedi Chaitanya K. Joshi Anh Tuan Luu T. Laurent Yoshua Bengio Xavier Bresson 189 922 0 02 Mar 2020
EvoNet: A Neural Network for Predicting the Evolution of Dynamic Graphs Changmin Wu Giannis Nikolentzos Michalis Vazirgiannis GNN 23 10 0 02 Mar 2020
Ego-based Entropy Measures for Structural Representations George Dasoulas Giannis Nikolentzos Kevin Scaman Aladin Virmaux Michalis Vazirgiannis 14 4 0 01 Mar 2020
An End-to-End Graph Convolutional Kernel Support Vector Machine P. Corcoran 18 5 0 29 Feb 2020
Differentiable Molecular Simulations for Control and Learning Wujie Wang Simon Axelrod Rafael Gómez-Bombarelli AI4CE 111 49 0 27 Feb 2020
Bridging the Gap between Spatial and Spectral Domains: A Survey on Graph Neural Networks Zhiqian Chen Fanglan Chen Lei Zhang Taoran Ji Kaiqun Fu Liang Zhao Feng Chen Lingfei Wu Charu Aggarwal Chang-Tien Lu 29 45 0 27 Feb 2020
Assessing Graph-based Deep Learning Models for Predicting Flash Point Xiaoyu Sun Nathaniel J. Krakauer A. Politowicz Wei-Ting Chen Qiying Li ... Xianjia Shao Alfred Sunaryo Mingren Shen James Wang D. Morgan 19 21 0 26 Feb 2020
Generalizing Convolutional Neural Networks for Equivariance to Lie Groups on Arbitrary Continuous Data Marc Finzi Samuel Stanton Pavel Izmailov A. Wilson 38 317 0 25 Feb 2020
Neural Message Passing on High Order Paths Daniel Flam-Shepherd Tony C Wu Pascal Friederich Alán Aspuru-Guzik GNN AI4CE 24 49 0 24 Feb 2020
Adaptive Propagation Graph Convolutional Network Indro Spinelli Simone Scardapane A. Uncini GNN 16 72 0 24 Feb 2020
Memory-Based Graph Networks Amir Hosein Khas Ahmadi Kaveh Hassani Parsa Moradi Leo Lee Q. Morris GNN 31 90 0 21 Feb 2020
Learning to Simulate Complex Physics with Graph Networks Alvaro Sanchez-Gonzalez Jonathan Godwin Tobias Pfaff Rex Ying J. Leskovec Peter W. Battaglia PINN AI4CE 58 1,054 0 21 Feb 2020
Set2Graph: Learning Graphs From Sets Hadar Serviansky Nimrod Segol Jonathan Shlomi Kyle Cranmer Eilam Gross Haggai Maron Y. Lipman PINN GNN 16 35 0 20 Feb 2020
Detecting Code Clones with Graph Neural Networkand Flow-Augmented Abstract Syntax Tree Wenhan Wang Ge Li Bo Ma Xin Xia Zhi Jin GNN 18 251 0 20 Feb 2020
Molecule Attention Transformer Lukasz Maziarka Tomasz Danel Slawomir Mucha Krzysztof Rataj Jacek Tabor Stanislaw Jastrzebski 22 168 0 19 Feb 2020
Combining SchNet and SHARC: The SchNarc machine learning approach for excited-state dynamics Julia Westermayr M. Gastegger P. Marquetand AI4CE 8 130 0 17 Feb 2020
Relational Message Passing for Knowledge Graph Completion Hongwei Wang Hongyu Ren J. Leskovec 22 118 0 17 Feb 2020
Generalization and Representational Limits of Graph Neural Networks Vikas K. Garg Stefanie Jegelka Tommi Jaakkola GNN 26 304 0 14 Feb 2020
Graph Deconvolutional Generation Daniel Flam-Shepherd Tony C Wu Alán Aspuru-Guzik BDL 30 31 0 14 Feb 2020
Geom-GCN: Geometric Graph Convolutional Networks Hongbin Pei Bingzhen Wei Kevin Chen-Chuan Chang Yu Lei Bo Yang GNN 169 1,088 0 13 Feb 2020
Graph Universal Adversarial Attacks: A Few Bad Actors Ruin Graph Learning Models Xiao Zang Yi Xie Jie Chen Bo Yuan AAML 29 47 0 12 Feb 2020
Improving Molecular Design by Stochastic Iterative Target Augmentation Kevin Kaichuang Yang Wengong Jin Kyle Swanson Regina Barzilay Tommi Jaakkola 37 26 0 11 Feb 2020
Differentiable Graph Module (DGM) for Graph Convolutional Networks Anees Kazi Luca Cosmo Seyed-Ahmad Ahmadi Nassir Navab M. Bronstein GNN MedIm 14 129 0 11 Feb 2020
Learning Structured Communication for Multi-agent Reinforcement Learning Junjie Sheng Xiangfeng Wang Bo Jin Junchi Yan Wenhao Li Tsung-Hui Chang Jun Wang H. Zha 23 50 0 11 Feb 2020
Can Graph Neural Networks Count Substructures? Zhengdao Chen Lei Chen Soledad Villar Joan Bruna GNN 61 321 0 10 Feb 2020
A Deep Reinforcement Learning Algorithm Using Dynamic Attention Model for Vehicle Routing Problems Bo Peng Jiahai Wang Zizhen Zhang 26 73 0 09 Feb 2020
Hierarchical Generation of Molecular Graphs using Structural Motifs Wengong Jin Regina Barzilay Tommi Jaakkola 31 279 0 08 Feb 2020
Random Features Strengthen Graph Neural Networks Ryoma Sato M. Yamada H. Kashima GNN AAML 15 232 0 08 Feb 2020
Supervised Learning on Relational Databases with Graph Neural Networks Milan Cvitkovic 25 42 0 06 Feb 2020
An Experimental Study of Formula Embeddings for Automated Theorem Proving in First-Order Logic Ibrahim Abdelaziz Veronika Thost Mayank Agarwal Achille Fokoue 21 6 0 02 Feb 2020
Molecule Property Prediction and Classification with Graph Hypernetworks Eliya Nachmani Lior Wolf GNN 19 15 0 01 Feb 2020
Hybrid Graph Neural Networks for Crowd Counting Ao Luo Fan Yang Xin Li Dong Nie Zhicheng Jiao Shangchen Zhou Hong Cheng 28 84 0 31 Jan 2020
Machine learning on DNA-encoded libraries: A new paradigm for hit-finding Kevin McCloskey E. Sigel S. Kearnes L. Xue Xia Tian ... C. Hupp Anthony D. Keefe Christopher J. Mulhern Ying Zhang Patrick F. Riley 56 103 0 31 Jan 2020
Goal-directed graph construction using reinforcement learning Victor-Alexandru Darvariu Stephen Hailes Mirco Musolesi 19 14 0 30 Jan 2020
MEMO: A Deep Network for Flexible Combination of Episodic Memories Andrea Banino Adria Puigdomenech Badia Raphael Köster Martin Chadwick V. Zambaldi Demis Hassabis Caswell Barry M. Botvinick D. Kumaran Charles Blundell KELM 26 33 0 29 Jan 2020
Tri-graph Information Propagation for Polypharmacy Side Effect Prediction Hao Xu Shengqi Sang Haiping Lu 12 13 0 28 Jan 2020
Revisiting Graph based Collaborative Filtering: A Linear Residual Graph Convolutional Network Approach Lei Chen Le Wu Richang Hong Kun Zhang Meng Wang GNN 36 493 0 28 Jan 2020
Deep Graph Matching Consensus Matthias Fey J. E. Lenssen Christopher Morris Jonathan Masci Nils M. Kriege 30 208 0 27 Jan 2020
GraphAF: a Flow-based Autoregressive Model for Molecular Graph Generation Chence Shi Minkai Xu Zhaocheng Zhu Weinan Zhang Ming Zhang Jian Tang 68 427 0 26 Jan 2020
From abstract items to latent spaces to observed data and back: Compositional Variational Auto-Encoder Victor Berger Michèle Sebag BDL CoGe DRL OCL 14 0 0 22 Jan 2020