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 / 617 papers shown

Title
Hierarchical Graph Pooling is an Effective Citywide Traffic Condition Prediction Model Shilin Pu Liang Chu Zhuoran Hou Jincheng Hu Yanjun Huang Yuanjian Zhang 234 0 0 08 Sep 2022
Grouping-matrix based Graph Pooling with Adaptive Number of Clusters Sung Moon Ko Sungjun Cho Dae-Woong Jeong Sehui Han Moontae Lee Ho Hin Lee 24 9 0 07 Sep 2022
Hardware Acceleration of Sampling Algorithms in Sample and Aggregate Graph Neural Networks Yuchen Gui Boyi Wei W. Yuan Xi Jin GNN 24 1 0 07 Sep 2022
TransPolymer: a Transformer-based language model for polymer property predictions Changwen Xu Yuyang Wang A. Farimani 32 86 0 03 Sep 2022
A Class-Aware Representation Refinement Framework for Graph Classification Jiaxing Xu Jinjie Ni Yiping Ke GNN 34 4 0 02 Sep 2022
Diffusion Models: A Comprehensive Survey of Methods and Applications Ling Yang Zhilong Zhang Yingxia Shao Shenda Hong Runsheng Xu Yue Zhao Wentao Zhang Tengjiao Wang Ming-Hsuan Yang DiffM MedIm 226 1,320 0 02 Sep 2022
A Survey on Temporal Graph Representation Learning and Generative Modeling Shubham Gupta Srikanta J. Bedathur AI4TS AI4CE 34 6 0 25 Aug 2022
Hierarchically Decomposed Graph Convolutional Networks for Skeleton-Based Action Recognition Junghoon Lee Minhyeok Lee Dogyoon Lee Sangyoon Lee BDL 31 130 0 23 Aug 2022
Self-Supervised Pretraining of Graph Neural Network for the Retrieval of Related Mathematical Expressions in Scientific Articles Lukas Pfahler K. Morik SSL 18 4 0 22 Aug 2022
MentorGNN: Deriving Curriculum for Pre-Training GNNs Dawei Zhou Lecheng Zheng Dongqi Fu Jiawei Han Jingrui He 38 22 0 21 Aug 2022
Graph neural networks for materials science and chemistry Patrick Reiser Marlen Neubert André Eberhard Luca Torresi Chen Zhou ... Houssam Metni Clint van Hoesel Henrik Schopmans T. Sommer Pascal Friederich GNN AI4CE 55 372 0 05 Aug 2022
Explaining Classifiers Trained on Raw Hierarchical Multiple-Instance Data Tomás Pevný Viliam Lisý B. Bosanský P. Somol Michal Pěchouček 38 1 0 04 Aug 2022
Graph Neural Network and Spatiotemporal Transformer Attention for 3D Video Object Detection from Point Clouds Junbo Yin Jianbing Shen Xin Gao David J. Crandall Ruigang Yang 3DPC ViT 43 59 0 26 Jul 2022
Comprehensive Graph Gradual Pruning for Sparse Training in Graph Neural Networks Chuang Liu Xueqi Ma Yinbing Zhan Liang Ding Dapeng Tao Bo Du Wenbin Hu Danilo Mandic 47 29 0 18 Jul 2022
Contrastive Brain Network Learning via Hierarchical Signed Graph Pooling Model Haoteng Tang Guixiang Ma Lei Guo Xiyao Fu Heng-Chiao Huang Li Zhang 38 24 0 14 Jul 2022
Structural Inference of Networked Dynamical Systems with Universal Differential Equations James Koch Zhao Chen Aaron Tuor Ján Drgoňa D. Vrabie PINN 42 10 0 11 Jul 2022
Context-aware Self-supervised Learning for Medical Images Using Graph Neural Network Li Sun K. Yu Kayhan Batmanghelich SSL 26 1 0 06 Jul 2022
Image Aesthetics Assessment Using Graph Attention Network Koustav Ghosal A. Smolic 20 5 0 26 Jun 2022
Beyond Real-world Benchmark Datasets: An Empirical Study of Node Classification with GNNs Seiji Maekawa Koki Noda Yuya Sasaki Makoto Onizuka 27 21 0 18 Jun 2022
ComENet: Towards Complete and Efficient Message Passing for 3D Molecular Graphs Limei Wang Yi Liu Yu-Ching Lin Hao Liu Shuiwang Ji GNN 52 89 0 17 Jun 2022
Evaluating Self-Supervised Learning for Molecular Graph Embeddings Hanchen Wang Jean Kaddour Shengchao Liu Jian Tang Joan Lasenby Qi Liu 35 20 0 16 Jun 2022
Condensing Graphs via One-Step Gradient Matching Wei Jin Xianfeng Tang Haoming Jiang Zheng Li Danqing Zhang Jiliang Tang Bin Ying DD 45 99 0 15 Jun 2022
Feature Overcorrelation in Deep Graph Neural Networks: A New Perspective Wei Jin Xiaorui Liu Yao Ma Charu C. Aggarwal Jiliang Tang 37 42 0 15 Jun 2022
Universally Expressive Communication in Multi-Agent Reinforcement Learning Matthew Morris Thomas D. Barrett Arnu Pretorius 26 4 0 14 Jun 2022
Synthetic Over-sampling for Imbalanced Node Classification with Graph Neural Networks Tianxiang Zhao Xiang Zhang Suhang Wang 33 6 0 10 Jun 2022
An Unpooling Layer for Graph Generation Yi Guo Dongmian Zou Gilad Lerman 18 2 0 04 Jun 2022
Shortest Path Networks for Graph Property Prediction Ralph Abboud Radoslav Dimitrov .Ismail .Ilkan Ceylan GNN 34 46 0 02 Jun 2022
Skeleton-based Action Recognition via Temporal-Channel Aggregation Shengqin Wang Yongji Zhang M. Zhao Hong Qi Kai Wang Fenglin Wei Yu-Gang Jiang 41 23 0 31 May 2022
Graph-level Neural Networks: Current Progress and Future Directions Ge Zhang Jia Wu Jian Yang Shan Xue Wenbin Hu Chuan Zhou Hao Peng Quan.Z Sheng Charu C. Aggarwal GNN AI4CE 54 0 0 31 May 2022
Towards Faithful and Consistent Explanations for Graph Neural Networks Tianxiang Zhao Dongsheng Luo Xiang Zhang Suhang Wang FAtt 78 19 0 27 May 2022
A graph representation of molecular ensembles for polymer property prediction Matteo Aldeghi Connor W. Coley AI4CE 32 43 0 17 May 2022
Trustworthy Graph Neural Networks: Aspects, Methods and Trends He Zhang Bang Wu Xingliang Yuan Shirui Pan Hanghang Tong Jian Pei 47 104 0 16 May 2022
COIN: Communication-Aware In-Memory Acceleration for Graph Convolutional Networks Sumit K. Mandal Gokul Krishnan A. Alper Goksoy Gopikrishnan R. Nair Yu Cao Ümit Y. Ogras GNN 34 10 0 15 May 2022
Distribution-Aware Graph Representation Learning for Transient Stability Assessment of Power System Kaixuan Chen Shunyu Liu Na Yu Rong Yan Quan Zhang Mingli Song Zunlei Feng Mingli Song OOD 15 5 0 12 May 2022
SmartSAGE: Training Large-scale Graph Neural Networks using In-Storage Processing Architectures Yunjae Lee Jin-Won Chung Minsoo Rhu GNN 29 49 0 10 May 2022
FP-GNN: a versatile deep learning architecture for enhanced molecular property prediction Hanxuan Cai Huimin Zhang Duancheng Zhao Jingxing Wu Ling Wang 36 123 0 08 May 2022
Clustered Graph Matching for Label Recovery and Graph Classification Zhirui Li Jesús Arroyo Konstantinos Pantazis V. Lyzinski FedML 37 1 0 06 May 2022
End2End Multi-View Feature Matching with Differentiable Pose Optimization Barbara Roessle Matthias Nießner 3DV 32 16 0 03 May 2022
Attention-wise masked graph contrastive learning for predicting molecular property Hui Liu Yibiao Huang Xuejun Liu L. Deng 25 33 0 02 May 2022
SSR-GNNs: Stroke-based Sketch Representation with Graph Neural Networks Sheng Cheng Yi Ren Yezhou Yang 58 2 0 27 Apr 2022
Theory of Graph Neural Networks: Representation and Learning Stefanie Jegelka GNN AI4CE 38 68 0 16 Apr 2022
Bootstrap Motion Forecasting With Self-Consistent Constraints Maosheng Ye Jiamiao Xu Xun Xu Tengfei Wang Tongyi Cao Qifeng Chen 41 19 0 12 Apr 2022
GemNet-OC: Developing Graph Neural Networks for Large and Diverse Molecular Simulation Datasets Johannes Gasteiger Muhammed Shuaibi Anuroop Sriram Stephan Günnemann Zachary W. Ulissi C. L. Zitnick Abhishek Das AI4TS MLAU 50 67 0 06 Apr 2022
Dimensionless machine learning: Imposing exact units equivariance Soledad Villar Weichi Yao D. Hogg Ben Blum-Smith Bianca Dumitrascu 31 26 0 02 Apr 2022
Neighbor Enhanced Graph Convolutional Networks for Node Classification and Recommendation Hao Chen Zhong Huang Yue Xu Zengde Deng Feiran Huang Peng He Zhoujun Li GNN 19 51 0 30 Mar 2022
MolGenSurvey: A Systematic Survey in Machine Learning Models for Molecule Design Yuanqi Du Tianfan Fu Jimeng Sun Shengchao Liu AI4CE 69 86 0 28 Mar 2022
Metropolis-Hastings Data Augmentation for Graph Neural Networks Hyeon-ju Park Seunghun Lee S. Kim Jinyoung Park Jisu Jeong KyungHyun Kim Jung-Woo Ha Hyunwoo J. Kim 16 49 0 26 Mar 2022
SpeqNets: Sparsity-aware Permutation-equivariant Graph Networks Christopher Morris Gaurav Rattan Sandra Kiefer Siamak Ravanbakhsh 55 40 0 25 Mar 2022
PACE: A Parallelizable Computation Encoder for Directed Acyclic Graphs Zehao Dong Muhan Zhang Fuhai Li Yixin Chen CML GNN 35 17 0 19 Mar 2022
Simplicial Attention Neural Networks L. Giusti Claudio Battiloro P. Lorenzo S. Sardellitti Sergio Barbarossa 58 32 0 14 Mar 2022