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 / 496 papers shown

Title
Image Aesthetics Assessment Using Graph Attention Network Koustav Ghosal A. Smolic 4 5 0 26 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 41 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 27 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 28 98 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 30 42 0 15 Jun 2022
Universally Expressive Communication in Multi-Agent Reinforcement Learning Matthew Morris Thomas D. Barrett Arnu Pretorius 24 4 0 14 Jun 2022
Synthetic Over-sampling for Imbalanced Node Classification with Graph Neural Networks Tianxiang Zhao Xiang Zhang Suhang Wang 19 6 0 10 Jun 2022
An Unpooling Layer for Graph Generation Yi Guo Dongmian Zou Gilad Lerman 16 2 0 04 Jun 2022
Shortest Path Networks for Graph Property Prediction Ralph Abboud Radoslav Dimitrov .Ismail .Ilkan Ceylan GNN 27 45 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 28 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 43 0 0 31 May 2022
Towards Faithful and Consistent Explanations for Graph Neural Networks Tianxiang Zhao Dongsheng Luo Xiang Zhang Suhang Wang FAtt 52 18 0 27 May 2022
A graph representation of molecular ensembles for polymer property prediction Matteo Aldeghi Connor W. Coley AI4CE 25 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 45 104 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 29 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 Jie Song Zunlei Feng Mingli Song OOD 13 4 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 48 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 28 121 0 08 May 2022
Clustered Graph Matching for Label Recovery and Graph Classification Zhirui Li Jesús Arroyo Konstantinos Pantazis V. Lyzinski FedML 21 1 0 06 May 2022
End2End Multi-View Feature Matching with Differentiable Pose Optimization Barbara Roessle Matthias Nießner 3DV 22 16 0 03 May 2022
Attention-wise masked graph contrastive learning for predicting molecular property Hui Liu Yibiao Huang Xuejun Liu L. Deng 17 33 0 02 May 2022
SSR-GNNs: Stroke-based Sketch Representation with Graph Neural Networks Sheng Cheng Yi Ren Yezhou Yang 56 2 0 27 Apr 2022
Theory of Graph Neural Networks: Representation and Learning Stefanie Jegelka GNN AI4CE 33 68 0 16 Apr 2022
Bootstrap Motion Forecasting With Self-Consistent Constraints Maosheng Ye Jiamiao Xu Xun Xu Tengfei Wang Tongyi Cao Qifeng Chen 33 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 33 66 0 06 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 11 50 0 30 Mar 2022
MolGenSurvey: A Systematic Survey in Machine Learning Models for Molecule Design Yuanqi Du Tianfan Fu Jimeng Sun Shengchao Liu AI4CE 31 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 50 40 0 25 Mar 2022
PACE: A Parallelizable Computation Encoder for Directed Acyclic Graphs Zehao Dong Muhan Zhang Fuhai Li Yixin Chen CML GNN 33 17 0 19 Mar 2022
Simplicial Attention Neural Networks L. Giusti Claudio Battiloro P. Lorenzo S. Sardellitti Sergio Barbarossa 40 32 0 14 Mar 2022
Neural Message Passing for Objective-Based Uncertainty Quantification and Optimal Experimental Design Qihua Chen Xuejin Chen Hyun-Myung Woo Byung-Jun Yoon 23 2 0 14 Mar 2022
Two-stream Hierarchical Similarity Reasoning for Image-text Matching Ran Chen Hanli Wang Lei Wang Sam Kwong 13 9 0 10 Mar 2022
GeoDiff: a Geometric Diffusion Model for Molecular Conformation Generation Minkai Xu Lantao Yu Yang Song Chence Shi Stefano Ermon Jian Tang BDL DiffM 26 496 0 06 Mar 2022
GROW: A Row-Stationary Sparse-Dense GEMM Accelerator for Memory-Efficient Graph Convolutional Neural Networks Ranggi Hwang M. Kang Jiwon Lee D. Kam Youngjoo Lee Minsoo Rhu GNN 16 20 0 01 Mar 2022
Equilibrium Aggregation: Encoding Sets via Optimization Sergey Bartunov F. Fuchs Timothy Lillicrap 24 7 0 25 Feb 2022
Learning the nonlinear dynamics of soft mechanical metamaterials with graph networks Tianju Xue S. Adriaenssens S. Mao AI4CE 9 26 0 24 Feb 2022
Exploring Edge Disentanglement for Node Classification Tianxiang Zhao Xiang Zhang Suhang Wang 35 35 0 23 Feb 2022
Structured Multi-task Learning for Molecular Property Prediction Shengchao Liu Meng Qu Zuobai Zhang Huiyu Cai Jian Tang 15 24 0 22 Feb 2022
Knowledge Base Question Answering by Case-based Reasoning over Subgraphs Rajarshi Das Ameya Godbole Ankita Rajaram Naik Elliot Tower Robin Jia Manzil Zaheer Hannaneh Hajishirzi Andrew McCallum 25 53 0 22 Feb 2022
Improving Molecular Contrastive Learning via Faulty Negative Mitigation and Decomposed Fragment Contrast Yuyang Wang Rishikesh Magar Chen Liang A. Farimani 43 78 0 18 Feb 2022
Learning to Discover Medicines T. Nguyen Thin Nguyen T. Tran 32 1 0 14 Feb 2022
ChemicalX: A Deep Learning Library for Drug Pair Scoring Benedek Rozemberczki Charles Tapley Hoyt A. Gogleva Piotr Grabowski Klas Karis ... Sebastian Nilsson M. Ughetto Yu-Chiang Frank Wang Tyler Derr Benjamin M. Gyori 15 25 0 10 Feb 2022
Bandit Sampling for Multiplex Networks Cenk Baykal Vamsi K. Potluru Sameena Shah Manuela Veloso 6 2 0 08 Feb 2022
Differentially Private Graph Classification with GNNs Tamara T. Mueller Johannes C. Paetzold Chinmay Prabhakar Dmitrii Usynin Daniel Rueckert Georgios Kaissis 47 18 0 05 Feb 2022
Learning Mechanically Driven Emergent Behavior with Message Passing Neural Networks Peerasait Prachaseree Emma Lejeune PINN AI4CE 33 11 0 03 Feb 2022
Chinese Word Segmentation with Heterogeneous Graph Neural Network Xuemei Tang Jun Wang Q. Su 18 5 0 22 Jan 2022
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 33 8 0 02 Jan 2022