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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
GSplit: Scaling Graph Neural Network Training on Large Graphs via Split-Parallelism Sandeep Polisetty Juelin Liu Kobi Falus Yi R. Fung Seung-Hwan Lim Hui Guan Marco Serafini GNN 120 11 0 24 Mar 2023
EDGI: Equivariant Diffusion for Planning with Embodied Agents Johann Brehmer Joey Bose P. D. Haan Taco S. Cohen DiffM 105 36 0 22 Mar 2023
Understanding Expressivity of GNN in Rule Learning Haiquan Qiu Yongqi Zhang Yong Li Quanming Yao AI4CE 61 6 0 22 Mar 2023
A Survey on Oversmoothing in Graph Neural Networks T. Konstantin Rusch Michael M. Bronstein Siddhartha Mishra 101 214 0 20 Mar 2023
The Graph feature fusion technique for speaker recognition based on wav2vec2.0 framework Zirui Ge Haiyan Guo Zhen Yang 68 1 0 19 Mar 2023
Distill n' Explain: explaining graph neural networks using simple surrogates Tamara A. Pereira Erik Nasciment Lucas Resck Diego Mesquita Amauri Souza 90 17 0 17 Mar 2023
Efficient and Feasible Robotic Assembly Sequence Planning via Graph Representation Learning Matan Atad Jianxiang Feng Ismael Rodríguez M. Durner Rudolph Triebel 81 8 0 17 Mar 2023
SE-GSL: A General and Effective Graph Structure Learning Framework through Structural Entropy Optimization Dongcheng Zou Hao Peng Xiang Huang Renyu Yang Jianxin Li Hongzhi Zhang Chun-Yi Liu Philip S. Yu 89 52 0 17 Mar 2023
Provably Convergent Subgraph-wise Sampling for Fast GNN Training Jie Wang Zhihao Shi Xize Liang Shuiwang Ji Bin Li Feng Wu 59 0 0 17 Mar 2023
Highly Accurate Quantum Chemical Property Prediction with Uni-Mol+ Shuqi Lu Zhifeng Gao Di He Linfeng Zhang Guolin Ke 81 28 0 16 Mar 2023
Relational Multi-Task Learning: Modeling Relations between Data and Tasks Kaidi Cao Jiaxuan You J. Leskovec 59 17 0 14 Mar 2023
Predicting Density of States via Multi-modal Transformer Namkyeong Lee Heewoong Noh Sungwon Kim Dongmin Hyun Gyoung S. Na Chanyoung Park 30 3 0 13 Mar 2023
Molecular Property Prediction by Semantic-invariant Contrastive Learning Ziqiao Zhang Ailin Xie Jihong Guan Shuigeng Zhou 47 6 0 13 Mar 2023
Compressed Heterogeneous Graph for Abstractive Multi-Document Summarization Miao Li Jianzhong Qi Jey Han Lau 70 11 0 12 Mar 2023
Multimodal Data Integration for Oncology in the Era of Deep Neural Networks: A Review Asim Waqas Aakash Tripathi Ravichandran Ramachandran Paul Stewart Ghulam Rasool AI4CE 121 37 0 11 Mar 2023
A hybrid deep-learning-metaheuristic framework for bi-level network design problems B. Madadi Gonçalo Homem de Almeida Rodriguez Correia 56 5 0 10 Mar 2023
Lifelong Machine Learning Potentials Marco Eckhoff Markus Reiher 113 24 0 10 Mar 2023
Uncertainty quantification in neural network classifiers -- a local linear approach Magnus Malmström Isaac Skog Daniel Axehill Fredrik K. Gustafsson UQCV 60 1 0 10 Mar 2023
On the Expressiveness and Generalization of Hypergraph Neural Networks Zhezheng Luo Jiayuan Mao J. Tenenbaum L. Kaelbling NAI AI4CE 45 5 0 09 Mar 2023
Ewald-based Long-Range Message Passing for Molecular Graphs Arthur Kosmala Johannes Gasteiger Nicholas Gao Stephan Günnemann 131 30 0 08 Mar 2023
Dynamic Scenario Representation Learning for Motion Forecasting with Heterogeneous Graph Convolutional Recurrent Networks Xing Gao Xiaogang Jia Yikang Li H. Xiong 98 35 0 08 Mar 2023
Deep Occupancy-Predictive Representations for Autonomous Driving Eivind Meyer Lars Frederik Peiss Matthias Althoff 134 3 0 07 Mar 2023
Wigner kernels: body-ordered equivariant machine learning without a basis Filippo Bigi Sergey Pozdnyakov Michele Ceriotti 54 16 0 07 Mar 2023
Probing Graph Representations Mohammad Sadegh Akhondzadeh Vijay Lingam Aleksandar Bojchevski 95 10 0 07 Mar 2023
Enhancing Activity Prediction Models in Drug Discovery with the Ability to Understand Human Language Philipp Seidl Andreu Vall Sepp Hochreiter Günter Klambauer 147 42 0 06 Mar 2023
DR-Label: Improving GNN Models for Catalysis Systems by Label Deconstruction and Reconstruction Bo-Lan Wang Chen Liang Jiaze Wang Furui Liu Shaogang Hao Dong Li Jianye Hao Guangyong Chen Xiaolong Zou Pheng-Ann Heng 67 3 0 06 Mar 2023
DAG Matters! GFlowNets Enhanced Explainer For Graph Neural Networks Wenqian Li Yinchuan Li Zhigang Li Jianye Hao Yan Pang 147 30 0 04 Mar 2023
Denoise Pretraining on Nonequilibrium Molecules for Accurate and Transferable Neural Potentials Yuyang Wang Chang Xu Zijie Li A. Farimani AAML AI4CE 101 22 0 03 Mar 2023
Graph-level representations using ensemble-based readout functions Jakub Binkowski Albert Sawczyn Denis Janiak Piotr Bielak Tomasz Kajdanowicz 56 3 0 03 Mar 2023
Node-Specific Space Selection via Localized Geometric Hyperbolicity in Graph Neural Networks See Hian Lee Feng Ji Wee Peng Tay 70 1 0 03 Mar 2023
Technical report: Graph Neural Networks go Grammatical Jason Piquenot Aldo Moscatelli Maxime Bérar Pierre Héroux R. Raveaux Jean-Yves Ramel Sébastien Adam 69 1 0 02 Mar 2023
Steering Graph Neural Networks with Pinning Control Acong Zhang P. Li Guanrong Chen LLMSV 69 0 0 02 Mar 2023
Specformer: Spectral Graph Neural Networks Meet Transformers Deyu Bo Chuan Shi Lele Wang Renjie Liao 140 88 0 02 Mar 2023
Diffusing Graph Attention Daniel Glickman Eran Yahav GNN 78 3 0 01 Mar 2023
D4FT: A Deep Learning Approach to Kohn-Sham Density Functional Theory Tianbo Li Min Lin Zheyuan Hu Kunhao Zheng G. Vignale Kenji Kawaguchi A. Neto K. Novoselov Shuicheng Yan 375 10 0 01 Mar 2023
Deep Learning Methods for Small Molecule Drug Discovery: A Survey Wenhao Hu Yingying Liu Xuanyu Chen Wenhao Chai Hangyue Chen Hongwei Wang Gaoang Wang 127 11 0 01 Mar 2023
Asymmetric Learning for Graph Neural Network based Link Prediction Kai-Lang Yao Wusuo Li 83 2 0 01 Mar 2023
HyScale-GNN: A Scalable Hybrid GNN Training System on Single-Node Heterogeneous Architecture Yi-Chien Lin Viktor Prasanna GNN 69 7 0 01 Mar 2023
EvoPrompting: Language Models for Code-Level Neural Architecture Search Angelica Chen David Dohan David R. So VLM LRM 118 91 0 28 Feb 2023
Framelet Message Passing Xinliang Liu Bingxin Zhou Chutian Zhang Yu Guang Wang 77 5 0 28 Feb 2023
Connectivity Optimized Nested Graph Networks for Crystal Structures R. Ruff Patrick Reiser Jan Stuhmer Pascal Friederich GNN 129 11 0 27 Feb 2023
Efficient Informed Proposals for Discrete Distributions via Newton's Series Approximation Yue Xiang Dongyao Zhu Bowen Lei Dongkuan Xu Ruqi Zhang 71 6 0 27 Feb 2023
Hulk: Graph Neural Networks for Optimizing Regionally Distributed Computing Systems Zheng Yuan HU Xue Chaoyun Zhang Yongming Liu GNN AI4CE 39 1 0 27 Feb 2023
Learning Topology-Specific Experts for Molecular Property Prediction Seon Gyeom Kim Dongha Lee SeongKu Kang Seonghyeon Lee Hwanjo Yu AAML 54 13 0 27 Feb 2023
Graph-based Knowledge Distillation: A survey and experimental evaluation Jing Liu Tongya Zheng Guanzheng Zhang Qinfen Hao 71 8 0 27 Feb 2023
Invariant Representations of Embedded Simplicial Complexes Taejin Paik 57 1 0 27 Feb 2023
GraphSR: A Data Augmentation Algorithm for Imbalanced Node Classification Mengting Zhou Zhiguo Gong 111 23 0 24 Feb 2023
A critical look at the evaluation of GNNs under heterophily: Are we really making progress? Oleg Platonov Denis Kuznedelev Michael Diskin Artem Babenko Liudmila Prokhorenkova 128 222 0 22 Feb 2023
Some Might Say All You Need Is Sum Eran Rosenbluth Jan Toenshoff Martin Grohe 98 16 0 22 Feb 2023
Equivariant Polynomials for Graph Neural Networks Omri Puny Derek Lim B. Kiani Haggai Maron Y. Lipman 92 33 0 22 Feb 2023