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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
3D Graph Contrastive Learning for Molecular Property Prediction Kisung Moon Sunyoung Kwon 68 19 0 31 May 2022
OOD Link Prediction Generalization Capabilities of Message-Passing GNNs in Larger Test Graphs Yangze Zhou Gitta Kutyniok Bruno Ribeiro OODD AI4CE 162 39 0 30 May 2022
AdaProp: Learning Adaptive Propagation for Graph Neural Network based Knowledge Graph Reasoning Yongqi Zhang Zhanke Zhou Quanming Yao Xiaowen Chu Bo Han 57 49 0 30 May 2022
Embedding Graphs on Grassmann Manifold Bingxin Zhou Xuebin Zheng Yu Guang Wang Ming Li Junbin Gao 61 3 0 30 May 2022
Temporal Multiresolution Graph Neural Networks For Epidemic Prediction Truong-Son Hy V. Nguyen Long Tran-Thanh Risi Kondor AI4TS AI4CE 149 11 0 30 May 2022
Going Deeper into Permutation-Sensitive Graph Neural Networks Zhongyu Huang Yingheng Wang Chaozhuo Li Huiguang He 78 32 0 28 May 2022
So3krates: Equivariant attention for interactions on arbitrary length-scales in molecular systems J. Frank Oliver T. Unke Klaus-Robert Muller 98 44 0 28 May 2022
Image Keypoint Matching using Graph Neural Networks N. Xu Giannis Nikolentzos Michalis Vazirgiannis Henrik Bostrom GNN 47 1 0 27 May 2022
Personalized PageRank Graph Attention Networks Julie Choi GNN 32 6 0 27 May 2022
MIP-GNN: A Data-Driven Framework for Guiding Combinatorial Solvers Elias Boutros Khalil Christopher Morris Andrea Lodi AI4CE 88 57 0 27 May 2022
Bayesian Robust Graph Contrastive Learning Yancheng Wang Yingzhen Yang OOD 77 1 0 27 May 2022
Capturing Graphs with Hypo-Elliptic Diffusions Csaba Tóth Darrick Lee Celia Hacker Harald Oberhauser 94 13 0 27 May 2022
Towards Faithful and Consistent Explanations for Graph Neural Networks Tianxiang Zhao Dongsheng Luo Xiang Zhang Suhang Wang FAtt 135 20 0 27 May 2022
ES-GNN: Generalizing Graph Neural Networks Beyond Homophily with Edge Splitting Jingwei Guo Kaizhu Huang Rui Zhang Xinping Yi AAML 117 5 0 27 May 2022
Transformer for Partial Differential Equations' Operator Learning Zijie Li Kazem Meidani A. Farimani 128 172 0 26 May 2022
Sparse Graph Learning from Spatiotemporal Time Series Andrea Cini Daniele Zambon Cesare Alippi CML AI4TS 132 20 0 26 May 2022
Learning to Reconstruct Missing Data from Spatiotemporal Graphs with Sparse Observations Ivan Marisca Andrea Cini Cesare Alippi AI4TS 97 68 0 26 May 2022
Your Transformer May Not be as Powerful as You Expect Shengjie Luo Shanda Li Shuxin Zheng Tie-Yan Liu Liwei Wang Di He 139 54 0 26 May 2022
How Powerful are K-hop Message Passing Graph Neural Networks Jiarui Feng Yixin Chen Fuhai Li Anindya Sarkar Muhan Zhang 90 108 0 26 May 2022
DT+GNN: A Fully Explainable Graph Neural Network using Decision Trees Peter Müller Lukas Faber Karolis Martinkus Roger Wattenhofer 93 8 0 26 May 2022
$O(N^2)$ Universal Antisymmetry in Fermionic Neural Networks Tianyu Pang Shuicheng Yan Min Lin 59 3 0 26 May 2022
Improving Subgraph Representation Learning via Multi-View Augmentation Yili Shen Xiao Liu C. Ju Jia-Wei Yan Jun Yi Zhou Lin Hui Guan 87 3 0 25 May 2022
Trust-based Consensus in Multi-Agent Reinforcement Learning Systems Ho Long Fung Victor-Alexandru Darvariu Stephen Hailes Mirco Musolesi 94 7 0 25 May 2022
Recipe for a General, Powerful, Scalable Graph Transformer Ladislav Rampášek Mikhail Galkin Vijay Prakash Dwivedi Anh Tuan Luu Guy Wolf Dominique Beaini 216 582 0 25 May 2022
Asynchronous Neural Networks for Learning in Graphs Lukas Faber Roger Wattenhofer GNN 76 3 0 24 May 2022
Not too little, not too much: a theoretical analysis of graph (over)smoothing Nicolas Keriven 123 98 0 24 May 2022
Ensemble Multi-Relational Graph Neural Networks Yuling Wang Haonan Xu Yanhua Yu Mengdi Zhang Zhenhao Li Yuji Yang Wei Wu 71 9 0 24 May 2022
Physics-Embedded Neural Networks: Graph Neural PDE Solvers with Mixed Boundary Conditions Masanobu Horie Naoto Mitsume PINN AI4CE 97 28 0 24 May 2022
Learning Interacting Dynamical Systems with Latent Gaussian Process ODEs Çağatay Yıldız M. Kandemir Barbara Rakitsch 135 12 0 24 May 2022
Graph Neural Networks Intersect Probabilistic Graphical Models: A Survey Chenqing Hua Sitao Luan Qian Zhang Jie Fu 103 6 0 24 May 2022
High-Order Pooling for Graph Neural Networks with Tensor Decomposition Chenqing Hua Guillaume Rabusseau Jian Tang 122 26 0 24 May 2022
Compressing Deep Graph Neural Networks via Adversarial Knowledge Distillation Huarui He Jie Wang Zhanqiu Zhang Feng Wu 62 42 0 24 May 2022
Tyger: Task-Type-Generic Active Learning for Molecular Property Prediction Kuangqi Zhou Kaixin Wang Jiashi Feng Jian Tang Tingyang Xu Xinchao Wang 78 1 0 23 May 2022
KQGC: Knowledge Graph Embedding with Smoothing Effects of Graph Convolutions for Recommendation Daisuke Kikuta Toyotaro Suzumura Md. Mostafizur Rahman Yuya Hirate Satyen Abrol Manoj Kondapaka Takuma Ebisu Pablo S. Loyola 34 1 0 23 May 2022
GraphMAE: Self-Supervised Masked Graph Autoencoders Zhenyu Hou Xiao Liu Yukuo Cen Yuxiao Dong Hongxia Yang C. Wang Jie Tang SSL 147 595 0 22 May 2022
Recent Advances in Embedding Methods for Multi-Object Tracking: A Survey Gaoang Wang Xiuming Zhang Lei Li VOT 176 18 0 22 May 2022
KGNN: Harnessing Kernel-based Networks for Semi-supervised Graph Classification Wei Ju Junwei Yang Meng Qu Weiping Song Jianhao Shen Ming Zhang 103 42 0 21 May 2022
LeNSE: Learning To Navigate Subgraph Embeddings for Large-Scale Combinatorial Optimisation David Ireland Giovanni Montana GNN 33 11 0 20 May 2022
Learning Interface Conditions in Domain Decomposition Solvers Ali Taghibakhshi Nicolas Nytko Tareq Uz Zaman S. MacLachlan Luke N. Olson Matthew West AI4CE 124 13 0 19 May 2022
Parallel and Distributed Graph Neural Networks: An In-Depth Concurrency Analysis Maciej Besta Torsten Hoefler GNN 123 57 0 19 May 2022
A graph representation of molecular ensembles for polymer property prediction Matteo Aldeghi Connor W. Coley AI4CE 96 47 0 17 May 2022
HelixADMET: a robust and endpoint extensible ADMET system incorporating self-supervised knowledge transfer Shanzhuo Zhang Zhiyuan Yan Yueyang Huang Lihang Liu Donglong He ... Xiaomin Fang Xiaonan Zhang Fan Wang Hua Wu Haifeng Wang MedIm 25 32 0 17 May 2022
Partial Product Aware Machine Learning on DNA-Encoded Libraries P. Binder Meghan Lawler LaShadric C Grady N. Carlson Sumudu P. Leelananda S. Belyanskaya Joe Franklin Nicolas P. Tilmans Henri Palacci 59 6 0 16 May 2022
Scalable algorithms for physics-informed neural and graph networks K. Shukla Mengjia Xu N. Trask George Karniadakis PINN AI4CE 131 41 0 16 May 2022
Trustworthy Graph Neural Networks: Aspects, Methods and Trends He Zhang Bang Wu Lizhen Qu Shirui Pan Hanghang Tong Jian Pei 139 110 0 16 May 2022
Discovering and Explaining the Representation Bottleneck of Graph Neural Networks from Multi-order Interactions Fang Wu Siyuan Li Lirong Wu Dragomir R. Radev Stan Z. Li 109 3 0 15 May 2022
Importance Weighted Structure Learning for Scene Graph Generation Daqing Liu M. Bober J. Kittler 120 5 0 14 May 2022
Representation learning with function call graph transformations for malware open set recognition Jingyun Jia P. Chan 40 2 0 13 May 2022
The Design Space of E(3)-Equivariant Atom-Centered Interatomic Potentials Ilyes Batatia Simon L. Batzner D. P. Kovács Albert Musaelian G. Simm R. Drautz Christoph Ortner Boris Kozinsky Gábor Csányi 104 158 0 13 May 2022
Simple and Effective Relation-based Embedding Propagation for Knowledge Representation Learning Huijuan Wang Siming Dai Weiyue Su Hui Zhong Zeyang Fang Zhengjie Huang Shi Feng Zeyu Chen Yu Sun Dianhai Yu 58 16 0 13 May 2022