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 / 493 papers shown

Title
Understanding and Improving Deep Graph Neural Networks: A Probabilistic Graphical Model Perspective Jiayuan Chen Xiang Zhang Yinfei Xu Tianli Zhao Renjie Xie Wei Xu GNN BDL 21 0 0 25 Jan 2023
Everything is Connected: Graph Neural Networks Petar Velickovic GNN AI4CE 22 179 0 19 Jan 2023
Machine Learning Approach to Polymerization Reaction Engineering: Determining Monomers Reactivity Ratios Tung Nguyen Mona Bavarian 11 0 0 03 Jan 2023
A Generalization of ViT/MLP-Mixer to Graphs Xiaoxin He Bryan Hooi T. Laurent Adam Perold Yann LeCun Xavier Bresson 47 88 0 27 Dec 2022
Multi-modal Molecule Structure-text Model for Text-based Retrieval and Editing Shengchao Liu Weili Nie Chengpeng Wang Jiarui Lu Zhuoran Qiao Ling Liu Jian Tang Chaowei Xiao Anima Anandkumar 28 152 0 21 Dec 2022
Machine Learning Coarse-Grained Potentials of Protein Thermodynamics Maciej Majewski Adriana Pérez Philipp Thölke Stefan Doerr N. Charron T. Giorgino B. Husic C. Clementi Frank Noé Gianni De Fabritiis AI4CE 21 70 0 14 Dec 2022
Improving Molecule Properties Through 2-Stage VAE Chenghui Zhou Barnabás Póczós DRL 28 1 0 06 Dec 2022
On the Ability of Graph Neural Networks to Model Interactions Between Vertices Noam Razin Tom Verbin Nadav Cohen 23 10 0 29 Nov 2022
BARTSmiles: Generative Masked Language Models for Molecular Representations Gayane Chilingaryan Hovhannes Tamoyan Ani Tevosyan N. Babayan L. Khondkaryan Karen Hambardzumyan Zaven Navoyan Hrant Khachatrian Armen Aghajanyan SSL 29 25 0 29 Nov 2022
Revisiting Over-smoothing and Over-squashing Using Ollivier-Ricci Curvature K. Nguyen Hieu Nong T. Nguyen Nhat Ho Khuong N. Nguyen Vinh Phu Nguyen 27 62 0 28 Nov 2022
Beyond 1-WL with Local Ego-Network Encodings Nurudin Alvarez-Gonzalez Andreas Kaltenbrunner Vicencc Gómez 38 5 0 27 Nov 2022
Self-Supervised Graph Structure Refinement for Graph Neural Networks Jianan Zhao Qianlong Wen Mingxuan Ju Chuxu Zhang Yanfang Ye 37 20 0 12 Nov 2022
QuanGCN: Noise-Adaptive Training for Robust Quantum Graph Convolutional Networks Kaixiong Zhou Zhenyu (Allen) Zhang Sheng-Wei Chen Tianlong Chen Xiao Huang Zhangyang Wang Xia Hu GNN 30 2 0 09 Nov 2022
Application of Graph Neural Networks and graph descriptors for graph classification J. Adamczyk FaML 16 5 0 07 Nov 2022
Unlearning Graph Classifiers with Limited Data Resources Chao Pan Eli Chien O. Milenkovic MU 25 32 0 06 Nov 2022
MolE: a molecular foundation model for drug discovery Oscar Méndez-Lucio C. Nicolaou Berton A. Earnshaw 4 11 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 27 2 0 03 Nov 2022
Clenshaw Graph Neural Networks Y. Guo Zhewei Wei GNN 58 10 0 29 Oct 2022
Training Graph Neural Networks on Growing Stochastic Graphs J. Cerviño Luana Ruiz Alejandro Ribeiro GNN 11 8 0 27 Oct 2022
Structure-based Drug Design with Equivariant Diffusion Models Arne Schneuing Yuanqi Du Charles Harris Arian R. Jamasb Ilia Igashov ... Pietro Lió Carla P. Gomes Max Welling Michael M. Bronstein B. Correia DiffM 42 195 0 24 Oct 2022
Investigation of chemical structure recognition by encoder-decoder models in learning progress Katsuhisa Morita T. Mizuno Hiroyuki Kusuhara 19 8 0 24 Oct 2022
Boosting the Cycle Counting Power of Graph Neural Networks with I $^2$ -GNNs Yinan Huang Xingang Peng Jianzhu Ma Muhan Zhang 84 47 0 22 Oct 2022
Machine Learning for a Sustainable Energy Future Zhenpeng Yao Yanwei Lum Andrew K. Johnston L. M. Mejia-Mendoza Xiaoxia Zhou Yonggang Wen Alán Aspuru-Guzik E. Sargent Z. Seh 32 209 0 19 Oct 2022
On Classification Thresholds for Graph Attention with Edge Features K. Fountoulakis Dake He Silvio Lattanzi Bryan Perozzi Anton Tsitsulin Shenghao Yang GNN 30 6 0 18 Oct 2022
SHINE: SubHypergraph Inductive Neural nEtwork Yuan Luo 29 13 0 13 Oct 2022
Relational Graph Convolutional Neural Networks for Multihop Reasoning: A Comparative Study Ieva Staliunaite P. Gorinski Ignacio Iacobacci GNN 22 0 0 12 Oct 2022
DG-STGCN: Dynamic Spatial-Temporal Modeling for Skeleton-based Action Recognition Haodong Duan Jiaqi Wang Kai-xiang Chen Dahua Lin 30 42 0 12 Oct 2022
Deep Clustering: A Comprehensive Survey Yazhou Ren Jingyu Pu Zhimeng Yang Jie Xu Guofeng Li X. Pu Philip S. Yu Lifang He HAI 40 100 0 09 Oct 2022
Generalized energy and gradient flow via graph framelets Andi Han Dai Shi Zhiqi Shao Junbin Gao 72 13 0 08 Oct 2022
Towards Real-Time Temporal Graph Learning Deniz Gurevin Mohsin Shan Tong Geng Weiwen Jiang Caiwen Ding O. Khan AI4TS AI4CE 37 0 0 08 Oct 2022
Empowering Graph Representation Learning with Test-Time Graph Transformation Wei Jin Tong Zhao Jiayu Ding Yozen Liu Jiliang Tang Neil Shah OOD 86 60 0 07 Oct 2022
Expander Graph Propagation Andreea Deac Marc Lackenby Petar Velivcković 96 52 0 06 Oct 2022
Spectral Augmentation for Self-Supervised Learning on Graphs Lu Lin Jinghui Chen Hongning Wang OOD 32 48 0 02 Oct 2022
Accurate, reliable and interpretable solubility prediction of druglike molecules with attention pooling and Bayesian learning Seongok Ryu Sumin Lee 16 5 0 29 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 217 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 18 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 16 1 0 07 Sep 2022
TransPolymer: a Transformer-based language model for polymer property predictions Changwen Xu Yuyang Wang A. Farimani 24 86 0 03 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 Bin Cui Ming-Hsuan Yang DiffM MedIm 224 1,304 0 02 Sep 2022
A Survey on Temporal Graph Representation Learning and Generative Modeling Shubham Gupta Srikanta J. Bedathur AI4TS AI4CE 26 6 0 25 Aug 2022
Hierarchically Decomposed Graph Convolutional Networks for Skeleton-Based Action Recognition Junghoon Lee Minhyeok Lee Dogyoon Lee Sangyoon Lee BDL 26 130 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 10 4 0 22 Aug 2022
MentorGNN: Deriving Curriculum for Pre-Training GNNs Dawei Zhou Lecheng Zheng Dongqi Fu Jiawei Han Jingrui He 33 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 50 373 0 05 Aug 2022
Explaining Classifiers Trained on Raw Hierarchical Multiple-Instance Data Tomás Pevný Viliam Lisý B. Bosanský P. Somol Michal Pěchouček 19 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 38 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 P. Mandic 39 28 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 21 24 0 14 Jul 2022
Context-aware Self-supervised Learning for Medical Images Using Graph Neural Network Li Sun K. Yu Kayhan Batmanghelich SSL 18 1 0 06 Jul 2022
Image Aesthetics Assessment Using Graph Attention Network Koustav Ghosal A. Smolic 4 5 0 26 Jun 2022