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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
Neural Sheaf Diffusion: A Topological Perspective on Heterophily and Oversmoothing in GNNs Cristian Bodnar Francesco Di Giovanni B. Chamberlain Pietro Lio Michael M. Bronstein 122 183 0 09 Feb 2022
CRAT-Pred: Vehicle Trajectory Prediction with Crystal Graph Convolutional Neural Networks and Multi-Head Self-Attention Julian Schmidt Julian Jordan Franz Gritschneder Klaus C. J. Dietmayer 91 50 0 09 Feb 2022
Bandit Sampling for Multiplex Networks Cenk Baykal Vamsi K. Potluru Sameena Shah Manuela Veloso 47 2 0 08 Feb 2022
Message Passing Neural PDE Solvers Johannes Brandstetter Daniel E. Worrall Max Welling AI4CE 138 288 0 07 Feb 2022
Neighbor2Seq: Deep Learning on Massive Graphs by Transforming Neighbors to Sequences Meng Liu Shuiwang Ji GNN 69 3 0 07 Feb 2022
Structure-Aware Transformer for Graph Representation Learning Dexiong Chen Leslie O’Bray Karsten Borgwardt 133 258 0 07 Feb 2022
Network Calculus with Flow Prolongation -- A Feedforward FIFO Analysis enabled by ML Fabien Geyer Alexander Scheffler Steffen Bondorf 89 6 0 07 Feb 2022
Graph Self-supervised Learning with Accurate Discrepancy Learning Dongki Kim Jinheon Baek Sung Ju Hwang SSL 69 38 0 07 Feb 2022
Weisfeiler-Lehman meets Gromov-Wasserstein Samantha Chen Sunhyuk Lim Facundo Mémoli Qingsong Wang Yusu Wang CoGe 85 18 0 05 Feb 2022
MarkovGNN: Graph Neural Networks on Markov Diffusion Md. Khaledur Rahman Abhigya Agrawal A. Azad GNN BDL 77 2 0 05 Feb 2022
Deep Dynamic Effective Connectivity Estimation from Multivariate Time Series Usman Mahmood Z. Fu Vince D. Calhoun Sergey Plis 118 3 0 04 Feb 2022
Graph-Coupled Oscillator Networks T. Konstantin Rusch B. Chamberlain J. Rowbottom S. Mishra M. Bronstein 110 115 0 04 Feb 2022
Learning Mechanically Driven Emergent Behavior with Message Passing Neural Networks Peerasait Prachaseree Emma Lejeune PINN AI4CE 101 11 0 03 Feb 2022
Multi-Resolution Factor Graph Based Stereo Correspondence Algorithm Hanieh Shabanian M. Balasubramanian 3DV 37 1 0 02 Feb 2022
Multi-Task Learning as a Bargaining Game Aviv Navon Aviv Shamsian Idan Achituve Haggai Maron Kenji Kawaguchi Gal Chechik Ethan Fetaya 99 154 0 02 Feb 2022
MolNet: A Chemically Intuitive Graph Neural Network for Prediction of Molecular Properties Yeji Kim Yoonho Jeong Jihoo Kim E. Lee W. Kim I. Choi GNN 37 10 0 01 Feb 2022
Investigating Transfer Learning in Graph Neural Networks Nishai Kooverjee Steven D. James Terence L van Zyl GNN 75 14 0 01 Feb 2022
Physical Design using Differentiable Learned Simulators Kelsey R. Allen Tatiana López-Guevara Kimberly L. Stachenfeld Alvaro Sanchez-Gonzalez Peter W. Battaglia Jessica B. Hamrick Tobias Pfaff AI4CE 99 46 0 01 Feb 2022
Molecular Representation Learning via Heterogeneous Motif Graph Neural Networks Zhaoning Yu Hongyang Gao 78 46 0 01 Feb 2022
Memory-based Message Passing: Decoupling the Message for Propogation from Discrimination Jie Chen Weiqi Liu Jianghuai Pu 78 10 0 01 Feb 2022
Dimensionality Reduction Meets Message Passing for Graph Node Embeddings Krzysztof Sadowski Michal Szarmach Eddie Mattia 70 6 0 01 Feb 2022
Regression Transformer: Concurrent sequence regression and generation for molecular language modeling Jannis Born Matteo Manica 116 97 0 01 Feb 2022
Graph-based Neural Acceleration for Nonnegative Matrix Factorization Jens Sjölund Maria Bånkestad GNN 116 9 0 01 Feb 2022
Weisfeiler and Leman Go Infinite: Spectral and Combinatorial Pre-Colorings Or Feldman A. Boyarski Shai Feldman D. Kogan A. Mendelson Chaim Baskin 94 16 0 31 Jan 2022
Trajectory balance: Improved credit assignment in GFlowNets Nikolay Malkin Moksh Jain Emmanuel Bengio Chen Sun Yoshua Bengio 293 187 0 31 Jan 2022
Equivariant neural networks for recovery of Hadamard matrices A. Peres E. Dias Luís Sarmento Hugo Penedones 45 0 0 31 Jan 2022
Interpretable and Generalizable Graph Learning via Stochastic Attention Mechanism Siqi Miao Miaoyuan Liu Pan Li 99 215 0 31 Jan 2022
A Theoretical Comparison of Graph Neural Network Extensions Pál András Papp Roger Wattenhofer 140 48 0 30 Jan 2022
Graph Representation Learning via Aggregation Enhancement Maxim Fishman Chaim Baskin Evgenii Zheltonozhskii Almog David Ron Banner A. Mendelson 108 0 0 30 Jan 2022
GRPE: Relative Positional Encoding for Graph Transformer Wonpyo Park Woonggi Chang Donggeon Lee Juntae Kim Seung-won Hwang 159 77 0 30 Jan 2022
Rewiring with Positional Encodings for Graph Neural Networks Rickard Brüel-Gabrielsson Mikhail Yurochkin Justin Solomon AI4CE 127 33 0 29 Jan 2022
Convolutional Filtering in Simplicial Complexes Elvin Isufi Maosheng Yang 84 14 0 29 Jan 2022
Retroformer: Pushing the Limits of Interpretable End-to-end Retrosynthesis Transformer Yue Wan Ben Liao Chang-Yu Hsieh Shengyu Zhang 71 10 0 29 Jan 2022
RiskNet: Neural Risk Assessment in Networks of Unreliable Resources Krzysztof Rusek Piotr Boryło P. Jaglarz Fabien Geyer A. Cabellos P. Chołda 75 2 0 28 Jan 2022
Compositionality-Aware Graph2Seq Learning Takeshi D. Itoh Takatomi Kubo K. Ikeda 62 0 0 28 Jan 2022
Generative Coarse-Graining of Molecular Conformations Wujie Wang Minkai Xu Chen Cai Benjamin Kurt Miller Tess E. Smidt Yusu Wang Jian Tang Rafael Gómez-Bombarelli 74 36 0 28 Jan 2022
HEAT: Hyperedge Attention Networks Dobrik Georgiev Marc Brockschmidt Miltiadis Allamanis GNN 120 17 0 28 Jan 2022
Variational Neural Cellular Automata Rasmus Berg Palm Miguel González Duque Shyam Sudhakaran S. Risi BDL 119 24 0 28 Jan 2022
Learning to Simulate Unseen Physical Systems with Graph Neural Networks Ce Yang Weihao Gao Di Wu Chong-Jun Wang PINN AI4CE 66 5 0 28 Jan 2022
Constrained Structure Learning for Scene Graph Generation Daqing Liu M. Bober J. Kittler 3DV CML BDL OCL 120 7 0 27 Jan 2022
Density-Aware Hyper-Graph Neural Networks for Graph-based Semi-supervised Node Classification Jianpeng Liao Qian Tao Jun Yan GNN 57 3 0 27 Jan 2022
On the Power of Gradual Network Alignment Using Dual-Perception Similarities Jin-Duk Park Cong Tran Won-Yong Shin Xin Cao 45 12 0 26 Jan 2022
Unboxing the graph: Neural Relational Inference for Mobility Prediction M. Tygesen Francisco Câmara Pereira Filipe Rodrigues AI4TS 58 2 0 25 Jan 2022
Convergence of Invariant Graph Networks Chen Cai Yusu Wang 114 4 0 25 Jan 2022
Learning Graph Augmentations to Learn Graph Representations Kaveh Hassani Amir Hosein Khas Ahmadi 110 21 0 24 Jan 2022
Multi-Graph Fusion Networks for Urban Region Embedding Shangbin Wu Xu Yan Xiaoliang Fan Shirui Pan Shichao Zhu Chuanpan Zheng Ming Cheng Cheng-i Wang 51 47 0 24 Jan 2022
DrugOOD: Out-of-Distribution (OOD) Dataset Curator and Benchmark for AI-aided Drug Discovery -- A Focus on Affinity Prediction Problems with Noise Annotations Yuanfeng Ji Lu Zhang Jiaxiang Wu Bing Wu Long-Kai Huang ... Ping Luo Shuigeng Zhou Junzhou Huang Peilin Zhao Yatao Bian OOD 130 75 0 24 Jan 2022
How Expressive are Transformers in Spectral Domain for Graphs? Anson Bastos Abhishek Nadgeri Kuldeep Singh H. Kanezashi Toyotaro Suzumura I. Mulang' 85 12 0 23 Jan 2022
Overcoming Oversmoothness in Graph Convolutional Networks via Hybrid Scattering Networks Frederik Wenkel Yimeng Min M. Hirn Michael Perlmutter Guy Wolf GNN 85 24 0 22 Jan 2022
Learning Two-Step Hybrid Policy for Graph-Based Interpretable Reinforcement Learning Tongzhou Mu Kaixiang Lin Fei Niu Govind Thattai OffRL 99 0 0 21 Jan 2022