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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
Keypoint Message Passing for Video-based Person Re-Identification Di Chen Andreas Doering Shanshan Zhang Jian Yang Juergen Gall Bernt Schiele 81 21 0 16 Nov 2021
Independent SE(3)-Equivariant Models for End-to-End Rigid Protein Docking O. Ganea Xinyuan Huang Charlotte Bunne Yatao Bian Regina Barzilay Tommi Jaakkola Andreas Krause 119 156 0 15 Nov 2021
Spectral Transform Forms Scalable Transformer Bingxin Zhou Xinliang Liu Yuehua Liu Yunyin Huang Pietro Lio Yuguang Wang 94 6 0 15 Nov 2021
Improving Compound Activity Classification via Deep Transfer and Representation Learning Vishal Dey R. Machiraju Xia Ning AAML 119 3 0 14 Nov 2021
Equivalent Distance Geometry Error for Molecular Conformation Comparison Shuwen Yang Tianyu Wen Ziyao Li Guojie Song 95 0 0 13 Nov 2021
Simplifying approach to Node Classification in Graph Neural Networks S. Maurya Xin Liu T. Murata 127 81 0 12 Nov 2021
Sequential Aggregation and Rematerialization: Distributed Full-batch Training of Graph Neural Networks on Large Graphs Hesham Mostafa GNN 99 25 0 11 Nov 2021
DropGNN: Random Dropouts Increase the Expressiveness of Graph Neural Networks Pál András Papp Karolis Martinkus Lukas Faber Roger Wattenhofer GNN 88 142 0 11 Nov 2021
Review of Pedestrian Trajectory Prediction Methods: Comparing Deep Learning and Knowledge-based Approaches R. Korbmacher A. Tordeux 95 93 0 11 Nov 2021
Graph Transplant: Node Saliency-Guided Graph Mixup with Local Structure Preservation Joonhyung Park Hajin Shim Eunho Yang 130 51 0 10 Nov 2021
Directional Message Passing on Molecular Graphs via Synthetic Coordinates Johannes Klicpera Chandan Yeshwanth Stephan Günnemann 72 38 0 08 Nov 2021
A Relational Model for One-Shot Classification Arturs Polis Alexander Ilin BDL VLM 48 1 0 08 Nov 2021
Structure-aware generation of drug-like molecules Pavol Drotár Arian R. Jamasb Ben Day Cătălina Cangea Pietro Lio 78 17 0 07 Nov 2021
A Review of Location Encoding for GeoAI: Methods and Applications Gengchen Mai K. Janowicz Yingjie Hu Song Gao Bo Yan Rui Zhu Ling Cai Ni Lao 138 121 0 07 Nov 2021
Learning on Random Balls is Sufficient for Estimating (Some) Graph Parameters Takanori Maehara Hoang NT 89 2 0 05 Nov 2021
Graph Denoising with Framelet Regularizer Bingxin Zhou Ruikun Li Xuebin Zheng Yu Guang Wang Junbin Gao 58 14 0 05 Nov 2021
Improving Peer Assessment with Graph Convolutional Networks Alireza A. Namanloo Julie Thorpe Amirali Salehi-Abari GNN 65 2 0 04 Nov 2021
Learning Multiresolution Matrix Factorization and its Wavelet Networks on Graphs Truong-Son Hy Risi Kondor 123 1 0 02 Nov 2021
A Framework for Real-World Multi-Robot Systems Running Decentralized GNN-Based Policies J. Blumenkamp Steven D. Morad Jennifer Gielis Qingbiao Li Amanda Prorok 114 47 0 02 Nov 2021
Constructing Neural Network-Based Models for Simulating Dynamical Systems Christian Møldrup Legaard Thomas Schranz G. Schweiger Ján Drgovna Basak Falay C. Gomes Alexandros Iosifidis M. Abkar P. Larsen PINN AI4CE 63 98 0 02 Nov 2021
Learning Iterative Robust Transformation Synchronization Zi Jian Yew G. Lee 136 18 0 01 Nov 2021
Edge-Level Explanations for Graph Neural Networks by Extending Explainability Methods for Convolutional Neural Networks Tetsu Kasanishi Xueting Wang T. Yamasaki FAtt 57 8 0 01 Nov 2021
All-In-One: Artificial Association Neural Networks Seokjun Kim Jaeeun Jang Hyeoncheol Kim 83 0 0 31 Oct 2021
Barlow Graph Auto-Encoder for Unsupervised Network Embedding R. A. Khan M. Kleinsteuber SSL 66 3 0 29 Oct 2021
DOCKSTRING: easy molecular docking yields better benchmarks for ligand design Miguel García-Ortegón G. Simm Austin Tripp José Miguel Hernández-Lobato A. Bender S. Bacallado 112 83 0 29 Oct 2021
MEGAN: Memory Enhanced Graph Attention Network for Space-Time Video Super-Resolution Chenyu You Lianyi Han Aosong Feng Ruihan Zhao Hui Tang Wei Fan 87 13 0 28 Oct 2021
MOOMIN: Deep Molecular Omics Network for Anti-Cancer Drug Combination Therapy Benedek Rozemberczki A. Gogleva S. Nilsson G. Edwards A. Nikolov Eliseo Papa GNN 117 19 0 28 Oct 2021
Roto-translated Local Coordinate Frames For Interacting Dynamical Systems Miltiadis Kofinas N. S. Nagaraja E. Gavves AI4CE 108 32 0 28 Oct 2021
VACA: Design of Variational Graph Autoencoders for Interventional and Counterfactual Queries Pablo Sánchez-Martín Miriam Rateike Isabel Valera CML BDL 82 14 0 27 Oct 2021
Transformers Generalize DeepSets and Can be Extended to Graphs and Hypergraphs Jinwoo Kim Saeyoon Oh Seunghoon Hong AI4CE 66 42 0 27 Oct 2021
A2I Transformer: Permutation-equivariant attention network for pairwise and many-body interactions with minimal featurization Ji Woong Yu Min Young Ha Bumjoon Seo Won Bo Lee 25 0 0 27 Oct 2021
How to transfer algorithmic reasoning knowledge to learn new algorithms? Louis-Pascal Xhonneux Andreea Deac Petar Velickovic Jian Tang 87 27 0 26 Oct 2021
NeuroBack: Improving CDCL SAT Solving using Graph Neural Networks Wenxi Wang Yang Hu Mohit Tiwari S. Khurshid K. McMillan Risto Miikkulainen GNN NAI 98 8 0 26 Oct 2021
Geometric Transformer for End-to-End Molecule Properties Prediction Yoni Choukroun Lior Wolf AI4CE ViT 80 16 0 26 Oct 2021
Nested Graph Neural Networks Muhan Zhang Pan Li 90 169 0 25 Oct 2021
AIR-Nets: An Attention-Based Framework for Locally Conditioned Implicit Representations Simon Giebenhain Bastian Goldlücke 3DPC 70 15 0 22 Oct 2021
Generalization of Neural Combinatorial Solvers Through the Lens of Adversarial Robustness Simon Geisler Johanna Sommer Jan Schuchardt Aleksandar Bojchevski Stephan Günnemann AAML 60 39 0 21 Oct 2021
Generating Symbolic Reasoning Problems with Transformer GANs Jens U. Kreber Christopher Hahn AI4CE 117 6 0 19 Oct 2021
Beltrami Flow and Neural Diffusion on Graphs B. Chamberlain J. Rowbottom D. Eynard Francesco Di Giovanni Xiaowen Dong M. Bronstein AI4CE 90 86 0 18 Oct 2021
Mesh Convolutional Autoencoder for Semi-Regular Meshes of Different Sizes Sara Hahner Jochen Garcke AI4CE 83 17 0 18 Oct 2021
ifMixup: Interpolating Graph Pair to Regularize Graph Classification Hongyu Guo Yongyi Mao 74 11 0 18 Oct 2021
Graph convolutional network for predicting abnormal grain growth in Monte Carlo simulations of microstructural evolution R. Cohn Elizabeth A. Holm 29 3 0 18 Oct 2021
Using Clinical Drug Representations for Improving Mortality and Length of Stay Predictions Batuhan Bardak Mehmet Tan 38 2 0 17 Oct 2021
Accelerating Training and Inference of Graph Neural Networks with Fast Sampling and Pipelining Tim Kaler Nickolas Stathas Anne Ouyang A. Iliopoulos Tao B. Schardl C. E. Leiserson Jie Chen GNN 142 55 0 16 Oct 2021
Simultaneous Missing Value Imputation and Structure Learning with Groups Pablo Morales-Álvarez Wenbo Gong A. Lamb Simon Woodhead Simon L. Peyton Jones Nick Pawlowski Miltiadis Allamanis Cheng Zhang 142 18 0 15 Oct 2021
ACE-HGNN: Adaptive Curvature Exploration Hyperbolic Graph Neural Network Xingcheng Fu Jianxin Li Hongzhi Zhang Qingyun Sun Cheng Ji Senzhang Wang Jiajun Tan Hao Peng Philip S. Yu 82 33 0 15 Oct 2021
PolyNet: Polynomial Neural Network for 3D Shape Recognition with PolyShape Representation Mohsen Yavartanoo Shih-Hsuan Hung Reyhaneh Neshatavar Yue Zhang Kyoung Mu Lee 79 17 0 15 Oct 2021
Graph Neural Networks with Learnable Structural and Positional Representations Vijay Prakash Dwivedi Anh Tuan Luu T. Laurent Yoshua Bengio Xavier Bresson GNN 297 332 0 15 Oct 2021
DPGNN: Dual-Perception Graph Neural Network for Representation Learning Li Zhou Wenyu Chen DingYi Zeng Shaohuan Cheng Wanlong Liu Malu Zhang Hong Qu 61 9 0 15 Oct 2021
Asymmetric Graph Representation Learning Zhuo Tan B. Liu Guosheng Yin 55 1 0 14 Oct 2021