v1v2 (latest)

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 / 1,371 papers shown

Title
SmartSAGE: Training Large-scale Graph Neural Networks using In-Storage Processing ArchitecturesInternational Symposium on Computer Architecture (ISCA), 2022 Yunjae Lee Jin-Won Chung Minsoo Rhu GNN 138 62 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 116 171 0 08 May 2022
Clustered Graph Matching for Label Recovery and Graph ClassificationIEEE Transactions on Network Science and Engineering (IEEE T-NSE), 2022 Zhirui Li Jesús Arroyo Konstantinos Pantazis V. Lyzinski FedML 166 2 0 06 May 2022
End2End Multi-View Feature Matching with Differentiable Pose OptimizationIEEE International Conference on Computer Vision (ICCV), 2022 Barbara Roessle Matthias Nießner 3DV 234 28 0 03 May 2022
Attention-wise masked graph contrastive learning for predicting molecular propertybioRxiv (bioRxiv), 2022 Hui Liu Yibiao Huang Xuejun Liu L. Deng 122 38 0 02 May 2022
Interpretable Graph Convolutional Network of Multi-Modality Brain Imaging for Alzheimer's Disease DiagnosisIEEE International Symposium on Biomedical Imaging (ISBI), 2022 Houliang Zhou Lifang He Yu Zhang Li Shen Brian Chen 130 32 0 27 Apr 2022
SSR-GNNs: Stroke-based Sketch Representation with Graph Neural Networks Sheng Cheng Yi Ren Yezhou Yang 206 2 0 27 Apr 2022
LiftPool: Lifting-based Graph Pooling for Hierarchical Graph Representation Learning Mingxing Xu Wenrui Dai Chenglin Li Junni Zou H. Xiong 137 5 0 27 Apr 2022
Translation between Molecules and Natural LanguageConference on Empirical Methods in Natural Language Processing (EMNLP), 2022 Carl Edwards T. Lai Kevin Ros Garrett Honke Kyunghyun Cho Heng Ji 292 223 0 25 Apr 2022
Optimizing Task Placement and Online Scheduling for Distributed GNN Training AccelerationIEEE Conference on Computer Communications (INFOCOM), 2022 Ziyue Luo Yixin Bao Chuan Wu GNN 97 10 0 24 Apr 2022
$All-optical graph representation learning using integrated diffractive photonic computing units$ All-optical graph representation learning using integrated diffractive photonic computing unitsScience Advances (Sci Adv), 2022 Tao Yan Rui Yang Ziyang Zheng Xing Lin H. Xiong Qionghai Dai GNN 141 74 0 23 Apr 2022
Simplicial Attention Networks Christopher Wei Jin Goh Cristian Bodnar Pietro Lio GNN 222 47 0 20 Apr 2022
Theory of Graph Neural Networks: Representation and Learning Stefanie Jegelka GNN AI4CE 172 82 0 16 Apr 2022
Bootstrap Motion Forecasting With Self-Consistent ConstraintsIEEE International Conference on Computer Vision (ICCV), 2022 Maosheng Ye Jiamiao Xu Xun Xu Tengfei Wang Tongyi Cao Qifeng Chen 218 25 0 12 Apr 2022
Multi-view graph structure learning using subspace merging on Grassmann manifoldMultimedia tools and applications (MTA), 2022 Razieh Ghiasi Hossein Amirkhani A. Bosaghzadeh 71 3 0 11 Apr 2022
How to Find Your Friendly Neighborhood: Graph Attention Design with Self-SupervisionInternational Conference on Learning Representations (ICLR), 2022 Dongkwan Kim Alice Oh SSL GNN 265 287 0 11 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 242 87 0 06 Apr 2022
Accelerating Backward Aggregation in GCN Training with Execution Path Preparing on GPUsIEEE Transactions on Parallel and Distributed Systems (TPDS), 2022 Shaoxian Xu Zhiyuan Shao Ci-Syuan Yang Xiaofei Liao Hai Jin GNN 143 2 0 06 Apr 2022
Generative Enriched Sequential Learning (ESL) Approach for Molecular Design via Augmented Domain KnowledgeApplied Informatics (AI), 2022 M. S. Ghaemi Karl Grantham Isaac Tamblyn Yifeng Li H. K. Ooi 109 3 0 05 Apr 2022
Dimensionless machine learning: Imposing exact units equivarianceJournal of machine learning research (JMLR), 2022 Soledad Villar Weichi Yao D. Hogg Ben Blum-Smith Bianca Dumitrascu 219 30 0 02 Apr 2022
Graph-in-Graph (GiG): Learning interpretable latent graphs in non-Euclidean domain for biological and healthcare applications Kamilia Mullakaeva Luca Cosmo Anees Kazi Seyed-Ahmad Ahmadi Nassir Navab Michael M. Bronstein 157 11 0 01 Apr 2022
Neighbor Enhanced Graph Convolutional Networks for Node Classification and RecommendationKnowledge-Based Systems (KBS), 2022 Hao Chen Zhong Huang Yue Xu Zengde Deng Feiran Huang Peng He Zhoujun Li GNN 131 60 0 30 Mar 2022
MolGenSurvey: A Systematic Survey in Machine Learning Models for Molecule Design Yuanqi Du Tianfan Fu Jimeng Sun Shengchao Liu AI4CE 402 95 0 28 Mar 2022
Metropolis-Hastings Data Augmentation for Graph Neural NetworksNeural Information Processing Systems (NeurIPS), 2022 Hyeon-ju Park Seunghun Lee S. Kim Jinyoung Park Jisu Jeong KyungHyun Kim Jung-Woo Ha Hyunwoo J. Kim 169 59 0 26 Mar 2022
SpeqNets: Sparsity-aware Permutation-equivariant Graph NetworksInternational Conference on Machine Learning (ICML), 2022 Christopher Morris Gaurav Rattan Sandra Kiefer Siamak Ravanbakhsh 258 43 0 25 Mar 2022
PACE: A Parallelizable Computation Encoder for Directed Acyclic GraphsInternational Conference on Machine Learning (ICML), 2022 Zehao Dong Muhan Zhang Fuhai Li Yixin Chen CML GNN 198 20 0 19 Mar 2022
SoK: Differential Privacy on Graph-Structured Data Tamara T. Mueller Dmitrii Usynin Johannes C. Paetzold Daniel Rueckert Georgios Kaissis 215 19 0 17 Mar 2022
Simplicial Attention Neural Networks L. Giusti Claudio Battiloro P. Lorenzo S. Sardellitti Sergio Barbarossa 318 35 0 14 Mar 2022
Neural Message Passing for Objective-Based Uncertainty Quantification and Optimal Experimental DesignEngineering applications of artificial intelligence (EAAI), 2022 Qihua Chen Xuejin Chen Hyun-Myung Woo Byung-Jun Yoon 219 3 0 14 Mar 2022
Can I see an Example? Active Learning the Long Tail of Attributes and RelationsBritish Machine Vision Conference (BMVC), 2022 Tyler L. Hayes Maximilian Nickel Christopher Kanan Ludovic Denoyer Arthur Szlam VLM 139 3 0 11 Mar 2022
Two-stream Hierarchical Similarity Reasoning for Image-text Matching Ran Chen Hanli Wang Lei Wang Sam Kwong 107 10 0 10 Mar 2022
SkinningNet: Two-Stream Graph Convolutional Neural Network for Skinning Prediction of Synthetic CharactersComputer Vision and Pattern Recognition (CVPR), 2022 Albert Mosella-Montoro Javier Ruiz-Hidalgo 3DH 266 22 0 09 Mar 2022
GeoDiff: a Geometric Diffusion Model for Molecular Conformation GenerationInternational Conference on Learning Representations (ICLR), 2022 Minkai Xu Lantao Yu Yang Song Chence Shi Stefano Ermon Jian Tang BDL DiffM 499 631 0 06 Mar 2022
GROW: A Row-Stationary Sparse-Dense GEMM Accelerator for Memory-Efficient Graph Convolutional Neural NetworksInternational Symposium on High-Performance Computer Architecture (HPCA), 2022 Ranggi Hwang M. Kang Jiwon Lee D. Kam Youngjoo Lee Minsoo Rhu GNN 396 33 0 01 Mar 2022
Domain Knowledge-Based Automated Analog Circuit Design with Deep Reinforcement Learning Weidong Cao M. Benosman Xuan Zhang Rui Ma 84 15 0 26 Feb 2022
Graph Attention RetrospectiveJournal of machine learning research (JMLR), 2022 Kimon Fountoulakis Amit Levi Shenghao Yang Aseem Baranwal Aukosh Jagannath GNN 403 42 0 26 Feb 2022
Equilibrium Aggregation: Encoding Sets via OptimizationConference on Uncertainty in Artificial Intelligence (UAI), 2022 Sergey Bartunov F. Fuchs Timothy Lillicrap 191 9 0 25 Feb 2022
Learning the nonlinear dynamics of soft mechanical metamaterials with graph networksInternational Journal of Mechanical Sciences (IJMS), 2022 Tianju Xue S. Adriaenssens S. Mao AI4CE 149 36 0 24 Feb 2022
Exploring Edge Disentanglement for Node ClassificationThe Web Conference (WWW), 2022 Tianxiang Zhao Xiang Zhang Suhang Wang 235 39 0 23 Feb 2022
Structured Multi-task Learning for Molecular Property PredictionInternational Conference on Artificial Intelligence and Statistics (AISTATS), 2022 Shengchao Liu Meng Qu Zuobai Zhang Huiyu Cai Jian Tang 171 28 0 22 Feb 2022
Message passing all the way up Petar Velickovic 302 72 0 22 Feb 2022
Knowledge Base Question Answering by Case-based Reasoning over SubgraphsInternational Conference on Machine Learning (ICML), 2022 Rajarshi Das Ameya Godbole Ankita Rajaram Naik Elliot Tower Robin Jia Manzil Zaheer Hannaneh Hajishirzi Andrew McCallum 158 61 0 22 Feb 2022
Improving Molecular Contrastive Learning via Faulty Negative Mitigation and Decomposed Fragment ContrastJournal of Chemical Information and Modeling (JCIM), 2022 Yuyang Wang Rishikesh Magar Chen Liang A. Farimani 156 88 0 18 Feb 2022
What Functions Can Graph Neural Networks Generate? Mohammad Fereydounian Hamed Hassani Amin Karbasi 170 5 0 17 Feb 2022
Knowledge-informed Molecular Learning: A Survey on Paradigm TransferKnowledge Science, Engineering and Management (KSEM), 2022 Yin Fang Zhuo Chen Xiaohui Fan Qiang Zhang 249 5 0 17 Feb 2022
TorchDrug: A Powerful and Flexible Machine Learning Platform for Drug Discovery Zhaocheng Zhu Chence Shi Zuobai Zhang Shengchao Liu Minghao Xu ... Chang Ma Runcheng Liu Louis-Pascal Xhonneux Meng Qu Jian Tang OOD VLM MedIm 121 83 0 16 Feb 2022
Learning to Discover MedicinesInternational Journal of Data Science and Analysis (JDSA), 2022 T. Nguyen Thin Nguyen T. Tran 158 2 0 14 Feb 2022
Improved Aggregating and Accelerating Training Methods for Spatial Graph Neural Networks on Fraud Detection Yufan Zeng Jiashan Tang 77 3 0 14 Feb 2022
ChemicalX: A Deep Learning Library for Drug Pair ScoringKnowledge Discovery and Data Mining (KDD), 2022 Benedek Rozemberczki Charles Tapley Hoyt A. Gogleva Piotr Grabowski Klas Karis ... Sebastian Nilsson M. Ughetto Yu Wang Hanyu Wang Benjamin M. Gyori 271 27 0 10 Feb 2022
Augmenting Neural Networks with Priors on Function Values Hunter Nisonoff Yixin Wang Jennifer Listgarten 220 3 0 10 Feb 2022