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 / 1,372 papers shown

Title
Machine Learning for Screening Large Organic Molecules C. Gaul S. Cuesta-López 107 6 0 23 Nov 2022
PhAST: Physics-Aware, Scalable, and Task-specific GNNs for Accelerated Catalyst DesignJournal of machine learning research (JMLR), 2022 Alexandre Duval Victor Schmidt Santiago Miret Yoshua Bengio Alex Hernández-García David Rolnick 255 8 0 22 Nov 2022
Methods for Recovering Conditional Independence Graphs: A SurveyJournal of Artificial Intelligence Research (JAIR), 2022 H. Shrivastava Urszula Chajewska CML 211 11 0 13 Nov 2022
Self-Supervised Graph Structure Refinement for Graph Neural NetworksWeb Search and Data Mining (WSDM), 2022 Jianan Zhao Qianlong Wen Mingxuan Ju Chuxu Zhang Yanfang Ye 296 31 0 12 Nov 2022
QuanGCN: Noise-Adaptive Training for Robust Quantum Graph Convolutional Networks Kaixiong Zhou Zhenyu Zhang Sheng-Wei Chen Tianlong Chen Xiao Huang Zinan Lin Helen Zhou GNN 169 4 0 09 Nov 2022
Application of Graph Neural Networks and graph descriptors for graph classification J. Adamczyk FaML 195 6 0 07 Nov 2022
Unlearning Graph Classifiers with Limited Data ResourcesThe Web Conference (WWW), 2022 Chao Pan Eli Chien O. Milenkovic MU 248 39 0 06 Nov 2022
Geometry-Complete Perceptron Networks for 3D Molecular Graphs Alex Morehead Jianlin Cheng GNN 3DV AI4CE 268 18 0 04 Nov 2022
MolE: a molecular foundation model for drug discovery Oscar Méndez-Lucio C. Nicolaou Berton Earnshaw 139 13 0 03 Nov 2022
A 3D-Shape Similarity-based Contrastive Approach to Molecular Representation Learning Austin O. Atsango N. Diamant Ziqing Lu Tommaso Biancalani Gabriele Scalia Kangway V Chuang 142 2 0 03 Nov 2022
PAGE: Prototype-Based Model-Level Explanations for Graph Neural NetworksIEEE Transactions on Pattern Analysis and Machine Intelligence (TPAMI), 2022 Yong-Min Shin Sun-Woo Kim Won-Yong Shin 154 10 0 31 Oct 2022
Clenshaw Graph Neural NetworksKnowledge Discovery and Data Mining (KDD), 2022 Y. Guo Zhewei Wei GNN 181 17 0 29 Oct 2022
Training Graph Neural Networks on Growing Stochastic GraphsIEEE International Conference on Acoustics, Speech, and Signal Processing (ICASSP), 2022 J. Cerviño Luana Ruiz Alejandro Ribeiro GNN 195 8 0 27 Oct 2022
Structure-based Drug Design with Equivariant Diffusion ModelsNature Computational Science (Nat. Comput. Sci.), 2022 Arne Schneuing Yuanqi Du Charles Harris Arian R. Jamasb Ilia Igashov ... Pietro Lio Daniel Schwalbe-Koda Max Welling Michael M. Bronstein B. Correia DiffM 340 334 0 24 Oct 2022
Investigation of chemical structure recognition by encoder-decoder models in learning progressJournal of Cheminformatics (J. Cheminform.), 2022 Katsuhisa Morita T. Mizuno Hiroyuki Kusuhara 240 10 0 24 Oct 2022
Boosting the Cycle Counting Power of Graph Neural Networks with I $^2$ -GNNsInternational Conference on Learning Representations (ICLR), 2022 Yinan Huang Xingang Peng Jianzhu Ma Muhan Zhang 391 56 0 22 Oct 2022
Overlapping Community Detection using Dynamic Dilated Aggregation in Deep Residual GCN Md Nurul Muttakin Md. Iqbal Hossain Md Saidur Rahman GNN 178 3 0 20 Oct 2022
Machine Learning for a Sustainable Energy FutureNature Reviews Materials (Nat Rev Mater), 2022 Zhenpeng Yao Yanwei Lum Andrew K. Johnston L. M. Mejia-Mendoza Xiaoxia Zhou Yonggang Wen Alán Aspuru-Guzik E. Sargent Z. Seh 161 312 0 19 Oct 2022
On Classification Thresholds for Graph Attention with Edge Features Kimon Fountoulakis Dake He Silvio Lattanzi Bryan Perozzi Anton Tsitsulin Shenghao Yang GNN 259 6 0 18 Oct 2022
Analysis of Convolutions, Non-linearity and Depth in Graph Neural Networks using Neural Tangent Kernel Mahalakshmi Sabanayagam Pascal Esser Debarghya Ghoshdastidar 345 4 0 18 Oct 2022
Test-Time Training for Graph Neural Networks Yiqi Wang Chaozhuo Li Wei Jin Rui Li Jianan Zhao Shucheng Zhou Xing Xie OOD 236 19 0 17 Oct 2022
Self-Distillation for Unsupervised 3D Domain AdaptationIEEE Workshop/Winter Conference on Applications of Computer Vision (WACV), 2022 Adriano Cardace Riccardo Spezialetti Pierluigi Zama Ramirez Samuele Salti Luigi Di Stefano 3DPC 114 19 0 15 Oct 2022
Convolutional Neural Networks: Basic Concepts and Applications in Manufacturing Shengli Jiang Shiyi Qin J. Pulsipher Victor M. Zavala AAML 104 6 0 14 Oct 2022
SHINE: SubHypergraph Inductive Neural nEtworkNeural Information Processing Systems (NeurIPS), 2022 Yuan Luo 206 20 0 13 Oct 2022
Relational Graph Convolutional Neural Networks for Multihop Reasoning: A Comparative Study Ieva Staliunaite P. Gorinski Ignacio Iacobacci GNN 153 1 0 12 Oct 2022
DG-STGCN: Dynamic Spatial-Temporal Modeling for Skeleton-based Action Recognition Haodong Duan Yuan Liu Kai-xiang Chen Dahua Lin 177 56 0 12 Oct 2022
Deep Clustering: A Comprehensive SurveyIEEE Transactions on Neural Networks and Learning Systems (TNNLS), 2022 Yazhou Ren Jingyu Pu Zhimeng Yang Jie Xu Guofeng Li X. Pu Philip S. Yu Lifang He HAI 282 187 0 09 Oct 2022
Generalized energy and gradient flow via graph framelets Andi Han Dai Shi Zhiqi Shao Junbin Gao 271 16 0 08 Oct 2022
Towards Real-Time Temporal Graph LearningICCD (ICCD), 2022 Deniz Gurevin Mohsin Shan Tong Geng Weiwen Jiang Caiwen Ding O. Khan AI4TS AI4CE 168 0 0 08 Oct 2022
Empowering Graph Representation Learning with Test-Time Graph TransformationInternational Conference on Learning Representations (ICLR), 2022 Wei Jin Tong Zhao Jiayu Ding Yozen Liu Shucheng Zhou Neil Shah OOD 383 78 0 07 Oct 2022
Expander Graph PropagationLOG IN (LOG IN), 2022 Andreea Deac Marc Lackenby Petar Velivcković 319 70 0 06 Oct 2022
Graph Classification via Discriminative Edge Feature LearningPattern Recognition (Pattern Recogn.), 2022 Yang Yi Xuequan Lu Shang Gao A. Robles-Kelly Yuejie Zhang GNN 208 12 0 05 Oct 2022
Spectral Augmentation for Self-Supervised Learning on GraphsInternational Conference on Learning Representations (ICLR), 2022 Lu Lin Jinghui Chen Hongning Wang OOD 247 57 0 02 Oct 2022
Machine learning and invariant theoryNotices of the American Mathematical Society (Notices of the AMS), 2022 Ben Blum-Smith Soledad Villar AI4CE 292 23 0 29 Sep 2022
Graph Anomaly Detection with Graph Neural Networks: Current Status and ChallengesIEEE Access (IEEE Access), 2022 Hwan Kim Byung Suk Lee Won-Yong Shin Sungsu Lim GNN 260 108 0 29 Sep 2022
Accurate, reliable and interpretable solubility prediction of druglike molecules with attention pooling and Bayesian learning Seongok Ryu Sumin Lee 127 6 0 29 Sep 2022
VDDB: a comprehensive resource and machine learning platform for antiviral drug discovery Shunming Tao Yihao Chen Jingxing Wu Duancheng Zhao Hanxuan Cai Ling Wang 54 0 0 17 Sep 2022
Cell Attention NetworksIEEE International Joint Conference on Neural Network (IJCNN), 2022 Lorenzo Giusti Claudio Battiloro Lucia Testa P. Lorenzo S. Sardellitti Sergio Barbarossa 3DPC GNN 814 39 0 16 Sep 2022
Multi-Task Mixture Density Graph Neural Networks for Predicting Cu-based Single-Atom Alloy Catalysts for CO2 Reduction Reaction Chen Liang Bo-Lan Wang Shaogang Hao Guangyong Chen Pheng-Ann Heng Xiaolong Zou 151 1 0 15 Sep 2022
Towards Better Generalization with Flexible Representation of Multi-Module Graph Neural Networks Hyungeun Lee Kijung Yoon AI4CE 171 2 0 14 Sep 2022
Graph Neural Networks for Molecules Yuyang Wang Zijie Li A. Farimani GNN AI4CE 341 49 0 12 Sep 2022
Hierarchical Graph Pooling is an Effective Citywide Traffic Condition Prediction Model Shilin Pu Liang Chu Zhuoran Hou Jincheng Hu Yanjun Huang Yuanjian Zhang 302 0 0 08 Sep 2022
Grouping-matrix based Graph Pooling with Adaptive Number of ClustersAAAI Conference on Artificial Intelligence (AAAI), 2022 Sung Moon Ko Sungjun Cho Dae-Woong Jeong Sehui Han Moontae Lee Ho Hin Lee 143 11 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 183 1 0 07 Sep 2022
TransPolymer: a Transformer-based language model for polymer property predictionsnpj Computational Materials (npj Comput. Mater.), 2022 Changwen Xu Yuyang Wang A. Farimani 463 138 0 03 Sep 2022
A Class-Aware Representation Refinement Framework for Graph ClassificationInformation Sciences (Inf. Sci.), 2022 Jiaxing Xu Jinjie Ni Yiping Ke GNN 224 5 0 02 Sep 2022
Diffusion Models: A Comprehensive Survey of Methods and ApplicationsACM Computing Surveys (ACM CSUR), 2022 Ling Yang Zhilong Zhang Yingxia Shao Shenda Hong Runsheng Xu Yue Zhao Wentao Zhang Tengjiao Wang Ming-Hsuan Yang DiffM MedIm 1.5K 1,871 0 02 Sep 2022
Structure-Preserving Graph Representation LearningIndustrial Conference on Data Mining (IDM), 2022 Ruiyi Fang Liangjiang Wen Zhao Kang Jianzhuang Liu 190 29 0 02 Sep 2022
HiGNN: Hierarchical Informative Graph Neural Networks for Molecular Property Prediction Equipped with Feature-Wise Attention Weimin Zhu Yi Zhang Duancheng Zhao Jianrong Xu Ling Wang 175 2 0 30 Aug 2022
A Survey on Temporal Graph Representation Learning and Generative Modeling Shubham Gupta Srikanta J. Bedathur AI4TS AI4CE 138 8 0 25 Aug 2022