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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
Proximal Policy Optimization with Graph Neural Networks for Optimal Power Flow Ángela López-Cardona Guillermo Bernárdez Pere Barlet-Ros A. Cabellos-Aparicio 234 5 0 23 Dec 2022
RouteNet-Fermi: Network Modeling with Graph Neural Networks Miquel Ferriol Galmés Jordi Paillissé José Suárez-Varela Krzysztof Rusek Shihan Xiao Xiang Shi Xiangle Cheng Pere Barlet-Ros A. Cabellos-Aparicio GNN MoE 75 46 0 22 Dec 2022
Generative Colorization of Structured Mobile Web Pages Kotaro Kikuchi Naoto Inoue Mayu Otani E. Simo-Serra Kota Yamaguchi 35 9 0 22 Dec 2022
Forecasting West Nile Virus with Graph Neural Networks: Harnessing Spatial Dependence in Irregularly Sampled Geospatial Data A. Tonks Trevor Harris Bo Li W. Brown Rebecca Smith 430 4 0 21 Dec 2022
Complete the Missing Half: Augmenting Aggregation Filtering with Diversification for Graph Convolutional Neural Networks Sitao Luan Mingde Zhao Chenqing Hua Xiao-Wen Chang Doina Precup GNN 67 34 0 21 Dec 2022
A Non-Asymptotic Analysis of Oversmoothing in Graph Neural Networks Xinyi Wu Zhengdao Chen W. Wang Ali Jadbabaie 111 45 0 21 Dec 2022
MolCPT: Molecule Continuous Prompt Tuning to Generalize Molecular Representation Learning Cameron Diao Kaixiong Zhou Zirui Liu Xiao Huang Helen Zhou 67 15 0 20 Dec 2022
Graph Neural Networks in Computer Vision -- Architectures, Datasets and Common Approaches Maciej Krzywda S. Lukasik Amir H. Gandomi GNN 105 10 0 20 Dec 2022
A Retrieve-and-Read Framework for Knowledge Graph Link Prediction Vardaan Pahuja Boshi Wang Hugo Latapie Jayanth Srinivasa Yu-Chuan Su 91 13 0 19 Dec 2022
Medical Knowledge Graph QA for Drug-Drug Interaction Prediction based on Multi-hop Machine Reading Comprehension Peng Gao Feng Gao Jiancheng Ni Yu Wang Fei Wang 62 3 0 19 Dec 2022
Graph Neural Networks are Inherently Good Generalizers: Insights by Bridging GNNs and MLPs Chenxiao Yang Qitian Wu Jiahua Wang Junchi Yan AI4CE 132 56 0 18 Dec 2022
Graph Learning and Its Advancements on Large Language Models: A Holistic Survey Shaopeng Wei Yu Zhao Xingyan Chen Qing Li Fuzhen Zhuang Ji Liu Fuji Ren Gang Kou AI4CE 133 5 0 17 Dec 2022
Analyzing the Traffic of MANETs using Graph Neural Networks Taha Tekdogan GNN 48 2 0 17 Dec 2022
TopoImb: Toward Topology-level Imbalance in Learning from Graphs Tianxiang Zhao Dongsheng Luo Xiang Zhang Suhang Wang AI4CE 89 12 0 16 Dec 2022
Learnable Commutative Monoids for Graph Neural Networks Euan Ong Petar Velickovic 101 15 0 16 Dec 2022
Neural Enhanced Belief Propagation for Multiobject Tracking Mingchao Liang Florian Meyer VOT 88 27 0 16 Dec 2022
Dataflow Analysis-Inspired Deep Learning for Efficient Vulnerability Detection Benjamin Steenhoek Hongyang Gao Wei Le 111 36 0 15 Dec 2022
Scalable Bayesian Uncertainty Quantification for Neural Network Potentials: Promise and Pitfalls Stephan Thaler Gregor Doehner Julija Zavadlav 109 21 0 15 Dec 2022
Realistic Synthetic Social Networks with Graph Neural Networks Alex O. Davies Nirav Ajmeri 77 5 0 15 Dec 2022
Lorentz group equivariant autoencoders Zichun Hao Raghav Kansal Javier Mauricio Duarte N. Chernyavskaya BDL DRL AI4CE 119 24 0 14 Dec 2022
RAGO: Recurrent Graph Optimizer For Multiple Rotation Averaging Heng Li Zhaopeng Cui Shuaicheng Liu Ping Tan 82 15 0 14 Dec 2022
Implicit Convolutional Kernels for Steerable CNNs Maksim Zhdanov Nico Hoffmann Gabriele Cesa 153 7 0 12 Dec 2022
Reconstructing Humpty Dumpty: Multi-feature Graph Autoencoder for Open Set Action Recognition Dawei Du Ameya Shringi A. Hoogs Christopher Funk 64 3 0 12 Dec 2022
Transfer Learning using Spectral Convolutional Autoencoders on Semi-Regular Surface Meshes Sara Hahner Felix Kerkhoff Jochen Garcke 45 2 0 12 Dec 2022
SchNetPack 2.0: A neural network toolbox for atomistic machine learning Kristof T. Schütt Stefaan S. P. Hessmann Niklas W. A. Gebauer Jonas Lederer M. Gastegger 83 65 0 11 Dec 2022
Mesh Neural Networks for SE(3)-Equivariant Hemodynamics Estimation on the Artery Wall Julian Suk P. D. Haan Phillip Lippe Christoph Brune J. Wolterink 107 24 0 09 Dec 2022
Non-equispaced Fourier Neural Solvers for PDEs Haitao Lin Lirong Wu Yongjie Xu Yufei Huang Siyuan Li Guojiang Zhao Z. Stan 85 8 0 09 Dec 2022
Robust Graph Representation Learning via Predictive Coding Billy Byiringiro Tommaso Salvatori Thomas Lukasiewicz OOD 75 6 0 09 Dec 2022
Learning Graph Search Heuristics Michal Pándy Weikang Qiu Gabriele Corso Petar Velivcković Rex Ying J. Leskovec Pietro Lio GNN 70 8 0 07 Dec 2022
Neural Machine Translation with Contrastive Translation Memories Xin Cheng Shen Gao Lemao Liu Dongyan Zhao Rui Yan 86 18 0 06 Dec 2022
Unifying Short and Long-Term Tracking with Graph Hierarchies Orcun Cetintas Guillem Brasó Laura Leal-Taixé VOT 97 63 0 06 Dec 2022
Sparse Message Passing Network with Feature Integration for Online Multiple Object Tracking Bisheng Wang Horst Possegger Horst Bischof Guo-xin Cao VOT 72 0 0 06 Dec 2022
Multi-Task Edge Prediction in Temporally-Dynamic Video Graphs Osman Ulger Julian Wiederer Mohsen Ghafoorian Vasileios Belagiannis Pascal Mettes 85 0 0 06 Dec 2022
An open unified deep graph learning framework for discovering drug leads Yueming Yin Haifeng Hu Zhen Yang Jitao Yang Chun Jimmie Ye Jiansheng Wu W. Goh 95 0 0 06 Dec 2022
TIDE: Time Derivative Diffusion for Deep Learning on Graphs M. Behmanesh Maximilian Krahn M. Ovsjanikov DiffM GNN 94 9 0 05 Dec 2022
On the Trade-off between Over-smoothing and Over-squashing in Deep Graph Neural Networks Jhony H. Giraldo Konstantinos Skianis T. Bouwmans Fragkiskos D. Malliaros 86 53 0 05 Dec 2022
Calibration and generalizability of probabilistic models on low-data chemical datasets with DIONYSUS Gary Tom Riley J. Hickman Aniket N. Zinzuwadia A. Mohajeri Benjamín Sánchez-Lengeling A. Aspuru‐Guzik 84 17 0 03 Dec 2022
Autonomous Apple Fruitlet Sizing and Growth Rate Tracking using Computer Vision Harry Freeman Mohamad Qadri Abhisesh Silwal Paul O'Connor Zachary B. Rubinstein D. Cooley George Kantor 81 3 0 03 Dec 2022
SMARTQUERY: An Active Learning Framework for Graph Neural Networks through Hybrid Uncertainty Reduction Xiaoting Li Yuhang Wu Vineeth Rakesh Yusan Lin Hao Yang Fei Wang GNN 64 8 0 02 Dec 2022
Gibbs-Helmholtz Graph Neural Network: capturing the temperature dependency of activity coefficients at infinite dilution E. Medina S. Linke Martin Stoll K. Sundmacher 87 11 0 02 Dec 2022
Relation-Aware Language-Graph Transformer for Question Answering Jinyoung Park Hyeong Kyu Choi Juyeon Ko Hyeon-ju Park Ji-Hoon Kim Jisu Jeong Kyungmin Kim Hyunwoo J. Kim KELM LMTD ViT 58 10 0 02 Dec 2022
Graph Convolutional Neural Networks as Parametric CoKleisli morphisms Bruno Gavranović M. Villani GNN 123 0 0 01 Dec 2022
IRRGN: An Implicit Relational Reasoning Graph Network for Multi-turn Response Selection Jingcheng Deng Hengwei Dai Xuewei Guo Yuanchen Ju Wei Peng LRM 70 2 0 01 Dec 2022
GrannGAN: Graph annotation generative adversarial networks Yoann Boget Magda Gregorova Alexandros Kalousis GAN 66 0 0 01 Dec 2022
An Introduction to Kernel and Operator Learning Methods for Homogenization by Self-consistent Clustering Analysis Owen Huang Sourav Saha Jiachen Guo Wing Kam Liu AI4CE 50 12 0 01 Dec 2022
Weisfeiler and Leman Go Relational Pablo Barceló Mikhail Galkin Christopher Morris Miguel Romero Orth GNN 77 27 0 30 Nov 2022
Generating Realistic Synthetic Relational Data through Graph Variational Autoencoders Ciro Antonio Mami Andrea Coser Eric Medvet Alexander Boudewijn Marco Volpe Michael Whitworth Borut Svara G. Sgroi D. Panfilo Sebastiano Saccani CML 20 8 0 30 Nov 2022
A Deep Learning Approach to the Prediction of Drug Side-Effects on Molecular Graphs P. Bongini Elisa Messori Niccolò Pancino Monica Bianchini GNN OOD 50 2 0 30 Nov 2022
Towards Training GNNs using Explanation Directed Message Passing V. Giunchiglia Chirag Varun Shukla Guadalupe Gonzalez Chirag Agarwal 65 7 0 30 Nov 2022
Coordinating Cross-modal Distillation for Molecular Property Prediction Hao Zhang N. Zhang Ruixin Zhang Lei Shen Yingyi Zhang Meng Liu 62 1 0 30 Nov 2022