Neural Message Passing for Quantum Chemistry

4 April 2017

Justin Gilmer

Papers citing "Neural Message Passing for Quantum Chemistry"

50 / 3,541 papers shown

Title
Cheap and Deterministic Inference for Deep State-Space Models of Interacting Dynamical Systems Andreas Look M. Kandemir Barbara Rakitsch Jan Peters BDL 46 6 0 02 May 2023
Stress and heat flux via automatic differentiation Marcel F. Langer J. Frank Florian Knoop 37 9 0 02 May 2023
3D Molecular Geometry Analysis with 2D Graphs Zhao Xu Yaochen Xie Youzhi Luo Xuan Zhang Xinyi Xu Meng Liu Kaleb Dickerson Cheng Deng Maho Nakata Shuiwang Ji 53 1 0 01 May 2023
Nearly Optimal Steiner Trees using Graph Neural Network Assisted Monte Carlo Tree Search Abu Reyan Ahmed Mithun Ghosh Kwang-Sung Jun Stephen Kobourov 30 0 0 30 Apr 2023
Conditional Graph Information Bottleneck for Molecular Relational Learning Namkyeong Lee Dongmin Hyun Gyoung S. Na Sungwon Kim Junseok Lee Chanyoung Park 52 24 0 29 Apr 2023
Learning Graph Neural Networks using Exact Compression Jeroen Bollen Jasper Steegmans Jan Van den Bussche Stijn Vansummeren GNN AI4CE 36 4 0 28 Apr 2023
Graph Neural Networks on Factor Graphs for Robust, Fast, and Scalable Linear State Estimation with PMUs O. Kundacina M. Cosovic D. Mišković D. Vukobratović 25 8 0 28 Apr 2023
MUDiff: Unified Diffusion for Complete Molecule Generation Chenqing Hua Sitao Luan Minkai Xu Rex Ying Jie Fu Stefano Ermon Doina Precup DiffM 66 35 0 28 Apr 2023
Performance Optimization using Multimodal Modeling and Heterogeneous GNN Akashnil Dutta J. Alcaraz Ali TehraniJamsaz E. César A. Sikora Ali Jannesari 48 10 0 25 Apr 2023
Context-enriched molecule representations improve few-shot drug discovery Johannes Schimunek Philipp Seidl Lukas Friedrich Daniel Kuhn F. Rippmann Sepp Hochreiter Günter Klambauer 60 26 0 24 Apr 2023
TGNN: A Joint Semi-supervised Framework for Graph-level Classification Wei Ju Xiao Luo Meng Qu Yifan Wang C. L. Philip Chen Minghua Deng Xiansheng Hua Ming Zhang 31 34 0 23 Apr 2023
Graph Neural Networks for Text Classification: A Survey Kunze Wang Yihao Ding S. Han FaML GNN 58 26 0 23 Apr 2023
Medium. Permeation: SARS-COV-2 Painting Creation by Generative Model Yuanfu Yang Iuan-Kai Fang Min Sun S. Hsu MedIm 49 0 0 22 Apr 2023
What Do GNNs Actually Learn? Towards Understanding their Representations Giannis Nikolentzos Michail Chatzianastasis Michalis Vazirgiannis GNN AI4CE 31 0 0 21 Apr 2023
Schooling to Exploit Foolish Contracts Tamer Abdelaziz Aquinas Hobor 44 1 0 21 Apr 2023
Convergence of Message Passing Graph Neural Networks with Generic Aggregation On Large Random Graphs Matthieu Cordonnier Nicolas Keriven Nicolas M Tremblay Samuel Vaiter GNN 49 8 0 21 Apr 2023
Train Your Own GNN Teacher: Graph-Aware Distillation on Textual Graphs Costas Mavromatis V. Ioannidis Shen Wang Da Zheng Soji Adeshina Jun Ma Han Zhao Christos Faloutsos George Karypis 42 30 0 20 Apr 2023
Neurosymbolic Models for Computer Graphics Daniel E. Ritchie Paul Guerrero R. K. Jones Niloy J. Mitra Adriana Schulz Karl D. D. Willis Jiajun Wu 3DV 31 31 0 20 Apr 2023
Clustered-patch Element Connection for Few-shot Learning Jinxiang Lai Siqian Yang Junhong Zhou Wenlong Wu Xiao Chen Jun Liu Bin-Bin Gao Chengjie Wang 33 8 0 20 Apr 2023
Architectures of Topological Deep Learning: A Survey of Message-Passing Topological Neural Networks Mathilde Papillon Sophia Sanborn Mustafa Hajij Nina Miolane 3DV AI4CE 40 35 0 20 Apr 2023
Improving Graph Neural Networks on Multi-node Tasks with the Labeling Trick Xiyuan Wang Pan Li Muhan Zhang AI4CE 41 4 0 20 Apr 2023
TAP: A Comprehensive Data Repository for Traffic Accident Prediction in Road Networks Baixiang Huang Bryan Hooi Kai Shu 23 6 0 17 Apr 2023
EEGSN: Towards Efficient Low-latency Decoding of EEG with Graph Spiking Neural Networks Xi Chen Siwei Mai Konstantinos Michmizos GNN 32 0 0 15 Apr 2023
Temporal Aggregation and Propagation Graph Neural Networks for Dynamic Representation Tongya Zheng Xinchao Wang Zunlei Feng Mingli Song Yunzhi Hao Mingli Song Xingen Wang Xinyu Wang Chun-Yen Chen AI4TS 40 11 0 15 Apr 2023
DGNN-Booster: A Generic FPGA Accelerator Framework For Dynamic Graph Neural Network Inference Han-Chen Chen Cong Hao GNN AI4CE 50 9 0 13 Apr 2023
RadarGNN: Transformation Invariant Graph Neural Network for Radar-based Perception F. Fent Philipp Bauerschmidt Markus Lienkamp 32 17 0 13 Apr 2023
Accurate transition state generation with an object-aware equivariant elementary reaction diffusion model Chenru Duan Yuanqi Du Haojun Jia Heather J. Kulik DiffM 37 45 0 12 Apr 2023
Learning to Communicate and Collaborate in a Competitive Multi-Agent Setup to Clean the Ocean from Macroplastics P. D. Siedler AI4CE 35 0 0 12 Apr 2023
Dynamic Graph Representation Learning with Neural Networks: A Survey Leshanshui Yang Sébastien Adam Clément Chatelain AI4TS AI4CE 46 14 0 12 Apr 2023
Differentiable graph-structured models for inverse design of lattice materials Dominik Dold Derek Aranguren van Egmond AI4CE 35 13 0 11 Apr 2023
Feudal Graph Reinforcement Learning Tommaso Marzi Arshjot Khehra Andrea Cini Cesare Alippi 47 0 0 11 Apr 2023
Hyperbolic Geometric Graph Representation Learning for Hierarchy-imbalance Node Classification Xingcheng Fu Yuecen Wei Qingyun Sun Haonan Yuan Hongzhi Zhang Hao Peng Jianxin Li AI4CE 32 26 0 11 Apr 2023
A Comprehensive Survey on Deep Graph Representation Learning Wei Ju Zheng Fang Yiyang Gu Zequn Liu Qingqing Long ... Jingyang Yuan Yusheng Zhao Yifan Wang Xiao Luo Ming Zhang GNN AI4TS 75 144 0 11 Apr 2023
SELFormer: Molecular Representation Learning via SELFIES Language Models Atakan Yüksel Erva Ulusoy Atabey Ünlü Tunca Dogan 46 56 0 10 Apr 2023
PoseFusion: Robust Object-in-Hand Pose Estimation with SelectLSTM Yuyang Tu Junnan Jiang Shuang Li Norman Hendrich Miaopeng Li Jianwei Zhang 36 7 0 10 Apr 2023
Class-Imbalanced Learning on Graphs: A Survey Yihong Ma Yijun Tian Nuno Moniz Nitesh Chawla 35 20 0 09 Apr 2023
Adversarially Robust Neural Architecture Search for Graph Neural Networks Beini Xie Heng Chang Ziwei Zhang Xin Eric Wang Daixin Wang Qing Cui Rex Ying Wenwu Zhu AAML 44 16 0 09 Apr 2023
Audience Expansion for Multi-show Release Based on an Edge-prompted Heterogeneous Graph Network Kai Song Shaofeng Wang Ziwei Xie Shanyu Wang Jiahong Li Yongqiang Yang 27 0 0 08 Apr 2023
InstructBio: A Large-scale Semi-supervised Learning Paradigm for Biochemical Problems Fang Wu Huiling Qin Siyuan Li Stan Z. Li Xianyuan Zhan Jinbo Xu 34 5 0 08 Apr 2023
SPOT: Sequential Predictive Modeling of Clinical Trial Outcome with Meta-Learning Zifeng Wang Cao Xiao Jimeng Sun 31 18 0 07 Apr 2023
A new perspective on building efficient and expressive 3D equivariant graph neural networks Weitao Du Yuanqi Du Limei Wang Dieqiao Feng Guifeng Wang Shuiwang Ji Carla P. Gomes Zhixin Ma AI4CE 64 36 0 07 Apr 2023
Domain Generalization In Robust Invariant Representation Gauri Gupta Ritvik Kapila Keshav Gupta Ramesh Raskar OOD 29 0 0 07 Apr 2023
NMR shift prediction from small data quantities Herman Rull Markus Fischer S. Kuhn 25 11 0 06 Apr 2023
Inductive biases in deep learning models for weather prediction Jannik Thümmel Matthias Karlbauer S. Otte C. Zarfl Georg Martius ... Thomas Scholten Ulrich Friedrich V. Wulfmeyer B. Goswami Martin Volker Butz AI4CE 58 6 0 06 Apr 2023
Graph Mixture of Experts: Learning on Large-Scale Graphs with Explicit Diversity Modeling Haotao Wang Ziyu Jiang Yuning You Yan Han Gaowen Liu Jayanth Srinivasa Ramana Rao Kompella Zhangyang Wang 36 31 0 06 Apr 2023
Graph Representation Learning for Interactive Biomolecule Systems Xinye Xiong Bingxin Zhou Yu Guang Wang AI4CE GNN 125 0 0 05 Apr 2023
A Survey on Vertical Federated Learning: From a Layered Perspective Liu Yang Di Chai Junxue Zhang Yilun Jin Leye Wang Hao Liu Han Tian Qian Xu Kai Chen FedML 55 28 0 04 Apr 2023
Equivariant Parameter Sharing for Porous Crystalline Materials Marko Petković Pablo Romero-Marimon Vlado Menkovski Sofía Calero 43 1 0 04 Apr 2023
The expressive power of pooling in Graph Neural Networks F. Bianchi Veronica Lachi 27 30 0 04 Apr 2023
A Survey on Graph Diffusion Models: Generative AI in Science for Molecule, Protein and Material Mengchun Zhang Maryam Qamar Taegoo Kang Yuna Jung Chenshuang Zhang Sung-Ho Bae Chaoning Zhang DiffM MedIm 48 44 0 04 Apr 2023