Convolutional Networks on Graphs for Learning Molecular Fingerprints

30 September 2015

David Duvenaud

D. Maclaurin

J. Aguilera-Iparraguirre

Rafael Gómez-Bombarelli

Papers citing "Convolutional Networks on Graphs for Learning Molecular Fingerprints"

50 / 508 papers shown

Title
Cross-Domain Few-Shot Graph Classification Kaveh Hassani 13 31 0 20 Jan 2022
GraphVAMPNet, using graph neural networks and variational approach to markov processes for dynamical modeling of biomolecules Mahdi Ghorbani Samarjeet Prasad Jeffery B. Klauda B. Brooks GNN 24 30 0 12 Jan 2022
Rxn Hypergraph: a Hypergraph Attention Model for Chemical Reaction Representation Mohammadamin Tavakoli Alexander Shmakov Francesco Ceccarelli Pierre Baldi GNN 39 8 0 02 Jan 2022
Block Modeling-Guided Graph Convolutional Neural Networks Dongxiao He Chundong Liang Huixin Liu Ming-Chang Wen Pengfei Jiao Zhiyong Feng GNN 29 65 0 27 Dec 2021
Graph-wise Common Latent Factor Extraction for Unsupervised Graph Representation Learning Thilini Cooray Ngai-man Cheung 27 6 0 16 Dec 2021
An Adaptive Graph Pre-training Framework for Localized Collaborative Filtering Yiqi Wang Chaozhuo Li Zheng Liu Mingzheng Li Jiliang Tang Xing Xie Lei Chen Philip S. Yu 28 23 0 14 Dec 2021
Flexible Networks for Learning Physical Dynamics of Deformable Objects Jinhyung D. Park Dohae Lee In-Kwon Lee 3DPC AI4CE 33 2 0 07 Dec 2021
Genetic Algorithm for Constrained Molecular Inverse Design Yurim Lee Gydam Choi Minsug Yoon Cheongwon Kim 29 1 0 07 Dec 2021
Graph Neural Networks Accelerated Molecular Dynamics Zijie Li Kazem Meidani Prakarsh Yadav A. Farimani GNN AI4CE 21 53 0 06 Dec 2021
Molecular Contrastive Learning with Chemical Element Knowledge Graph Yin Fang Qiang Zhang Haihong Yang Xiang Zhuang Shumin Deng Wen Zhang Minghai Qin Zhuo Chen Xiaohui Fan Huajun Chen 15 108 0 01 Dec 2021
Decoding the Protein-ligand Interactions Using Parallel Graph Neural Networks C. Knutson Mridula Bontha Jenna A. Bilbrey Neeraj Kumar 22 34 0 30 Nov 2021
AugLiChem: Data Augmentation Library of Chemical Structures for Machine Learning Rishikesh Magar Yuyang Wang Cooper Lorsung Chen Liang Hariharan Ramasubramanian Peiyuan Li A. Farimani 28 27 0 30 Nov 2021
Deep Molecular Representation Learning via Fusing Physical and Chemical Information Shuwen Yang Ziyao Li Guojie Song Lingsheng Cai AI4CE 38 28 0 28 Nov 2021
AutoHEnsGNN: Winning Solution to AutoGraph Challenge for KDD Cup 2020 Jin Xu Mingjian Chen Jianqiang Huang Xingyuan Tang Ke Hu Jian Li Jia Cheng Jun Lei 20 2 0 25 Nov 2021
On the Unreasonable Effectiveness of Feature propagation in Learning on Graphs with Missing Node Features Emanuele Rossi Henry Kenlay Maria I. Gorinova B. Chamberlain Xiaowen Dong M. Bronstein 23 87 0 23 Nov 2021
SPA-GCN: Efficient and Flexible GCN Accelerator with an Application for Graph Similarity Computation Atefeh Sohrabizadeh Yuze Chi Jason Cong GNN 29 1 0 10 Nov 2021
Directional Message Passing on Molecular Graphs via Synthetic Coordinates Johannes Klicpera Chandan Yeshwanth Stephan Günnemann 42 35 0 08 Nov 2021
Exact Representation of Sparse Networks with Symmetric Nonnegative Embeddings Sudhanshu Chanpuriya Ryan A. Rossi Anup B. Rao Tung Mai Nedim Lipka Zhao-quan Song Cameron Musco 15 4 0 04 Nov 2021
Discovering Supply Chain Links with Augmented Intelligence Achintya Gopal Chun-Han Chang 37 3 0 02 Nov 2021
Learning Large Neighborhood Search Policy for Integer Programming Yaoxin Wu Wen Song Zhiguang Cao Jie Zhang 21 40 0 01 Nov 2021
Learning Iterative Robust Transformation Synchronization Zi Jian Yew G. Lee 28 18 0 01 Nov 2021
On Provable Benefits of Depth in Training Graph Convolutional Networks Weilin Cong M. Ramezani M. Mahdavi 27 73 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 23 19 0 28 Oct 2021
SGEN: Single-cell Sequencing Graph Self-supervised Embedding Network Ziyi Liu Minghui Liao Fulin Luo Bo Du 14 0 0 15 Oct 2021
Graph Condensation for Graph Neural Networks Wei Jin Lingxiao Zhao Shichang Zhang Yozen Liu Jiliang Tang Neil Shah DD AI4CE 27 147 0 14 Oct 2021
Relative Molecule Self-Attention Transformer Lukasz Maziarka Dawid Majchrowski Tomasz Danel Piotr Gaiñski Jacek Tabor Igor T. Podolak Pawel M. Morkisz Stanislaw Jastrzebski MedIm 37 34 0 12 Oct 2021
Learning 3D Representations of Molecular Chirality with Invariance to Bond Rotations Keir Adams L. Pattanaik Connor W. Coley 21 32 0 08 Oct 2021
From Stars to Subgraphs: Uplifting Any GNN with Local Structure Awareness Lingxiao Zhao Wei Jin L. Akoglu Neil Shah GNN 24 160 0 07 Oct 2021
Training Stable Graph Neural Networks Through Constrained Learning J. Cerviño Luana Ruiz Alejandro Ribeiro GNN 31 12 0 07 Oct 2021
Turing approximations, toric isometric embeddings & manifold convolutions P. Suárez-Serrato 18 1 0 05 Oct 2021
Molformer: Motif-based Transformer on 3D Heterogeneous Molecular Graphs Fang Wu Dragomir R. Radev Huabin Xing ViT 36 54 0 04 Oct 2021
Reconstruction for Powerful Graph Representations Leonardo Cotta Christopher Morris Bruno Ribeiro AI4CE 130 78 0 01 Oct 2021
Vitruvion: A Generative Model of Parametric CAD Sketches Ari Seff Wenda Zhou Nick Richardson Ryan P. Adams 24 64 0 29 Sep 2021
Identifying Autism Spectrum Disorder Based on Individual-Aware Down-Sampling and Multi-Modal Learning Li Pan Jundong Liu M. Shi C. Wong K. Chan 30 11 0 19 Sep 2021
RaWaNet: Enriching Graph Neural Network Input via Random Walks on Graphs Anahita Iravanizad E. Medina Martin Stoll GNN 33 1 0 15 Sep 2021
Self-learn to Explain Siamese Networks Robustly Chao Chen Yifan Shen Guixiang Ma Xiangnan Kong S. Rangarajan Xi Zhang Sihong Xie 46 5 0 15 Sep 2021
Graph-Based 3D Multi-Person Pose Estimation Using Multi-View Images Size Wu Sheng Jin Wentao Liu Lei Bai Chao Qian Dong Liu Wanli Ouyang 3DH 19 45 0 13 Sep 2021
Border-SegGCN: Improving Semantic Segmentation by Refining the Border Outline using Graph Convolutional Network Naina Dhingra G. Chogovadze A. Kunz 27 6 0 11 Sep 2021
Local Augmentation for Graph Neural Networks Songtao Liu Rex Ying Hanze Dong Lanqing Li Tingyang Xu Yu Rong P. Zhao Junzhou Huang Dinghao Wu 45 91 0 08 Sep 2021
Knowledge Graph Enhanced Event Extraction in Financial Documents Kaihao Guo Tianpei Jiang Haipeng Zhang 9 11 0 06 Sep 2021
Tree-Constrained Graph Neural Networks For Argument Mining Federico Ruggeri Marco Lippi Paolo Torroni 26 3 0 02 Sep 2021
Graph Neural Networks: Methods, Applications, and Opportunities Lilapati Waikhom Ripon Patgiri GNN 34 42 0 24 Aug 2021
Deep Graph Memory Networks for Forgetting-Robust Knowledge Tracing Ghodai M. Abdelrahman Qing Wang KELM AI4Ed 18 43 0 18 Aug 2021
A Framework for Joint Unsupervised Learning of Cluster-Aware Embedding for Heterogeneous Networks R. A. Khan M. Kleinsteuber 19 3 0 09 Aug 2021
Channel-wise Topology Refinement Graph Convolution for Skeleton-Based Action Recognition Yuxin Chen Ziqi Zhang Chunfen Yuan Bing Li Ying Deng Weiming Hu 45 565 0 26 Jul 2021
Geometric Deep Learning on Molecular Representations Kenneth Atz F. Grisoni G. Schneider AI4CE 34 287 0 26 Jul 2021
Graph-Based Learning for Stock Movement Prediction with Textual and Relational Data Qinkai Chen C. Robert AIFin 40 25 0 22 Jul 2021
Bridging the Gap between Spatial and Spectral Domains: A Unified Framework for Graph Neural Networks Zhiqian Chen Fanglan Chen Lei Zhang Taoran Ji Kaiqun Fu Liang Zhao Feng Chen Lingfei Wu Charu C. Aggarwal Chang-Tien Lu 38 18 0 21 Jul 2021
Learning Attributed Graph Representations with Communicative Message Passing Transformer Jianwen Chen Shuangjia Zheng Ying Song Jiahua Rao Yuedong Yang 24 46 0 19 Jul 2021
Property-Aware Relation Networks for Few-Shot Molecular Property Prediction Yaqing Wang Abulikemu Abuduweili Quanming Yao Dejing Dou 36 67 0 16 Jul 2021