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 / 514 papers shown

Title
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Representations and Strategies for Transferable Machine Learning Models in Chemical Discovery Daniel R Harper Aditya Nandy N. Arunachalam Chenru Duan J. Janet Heather J. Kulik 10 8 0 20 Jun 2021
Large-Scale Chemical Language Representations Capture Molecular Structure and Properties Jerret Ross Brian M. Belgodere Vijil Chenthamarakshan Inkit Padhi Youssef Mroueh Payel Das AI4CE 27 272 0 17 Jun 2021
Dual-view Molecule Pre-training Jinhua Zhu Yingce Xia Tao Qin Wen-gang Zhou Houqiang Li Tie-Yan Liu AI4CE 27 51 0 17 Jun 2021
Simple GNN Regularisation for 3D Molecular Property Prediction & Beyond Jonathan Godwin Michael Schaarschmidt Alex Gaunt Alvaro Sanchez-Gonzalez Yulia Rubanova Petar Velivcković J. Kirkpatrick Peter W. Battaglia 41 60 0 15 Jun 2021
Scalars are universal: Equivariant machine learning, structured like classical physics Soledad Villar D. Hogg Kate Storey-Fisher Weichi Yao Ben Blum-Smith PINN AI4CE 24 130 0 11 Jun 2021
Breaking the Limit of Graph Neural Networks by Improving the Assortativity of Graphs with Local Mixing Patterns Susheel Suresh Vinith Budde Jennifer Neville Pan Li Jianzhu Ma 32 131 0 11 Jun 2021
GraphiT: Encoding Graph Structure in Transformers Grégoire Mialon Dexiong Chen Margot Selosse Julien Mairal 22 164 0 10 Jun 2021
Automated Self-Supervised Learning for Graphs Wei Jin Xiaorui Liu Xiangyu Zhao Yao Ma Neil Shah Jiliang Tang SSL 29 76 0 10 Jun 2021
Artificial Intelligence in Drug Discovery: Applications and Techniques Jianyuan Deng Zhibo Yang Iwao Ojima Dimitris Samaras Fusheng Wang AI4TS 23 100 0 09 Jun 2021
SpreadGNN: Serverless Multi-task Federated Learning for Graph Neural Networks Chaoyang He Emir Ceyani Keshav Balasubramanian M. Annavaram Salman Avestimehr FedML 25 50 0 04 Jun 2021
How Attentive are Graph Attention Networks? Shaked Brody Uri Alon Eran Yahav GNN 31 1,016 0 30 May 2021
Estimating Fund-Raising Performance for Start-up Projects from a Market Graph Perspective Likang Wu Zhi Li Hongke Zhao Qi Liu Enhong Chen 36 16 0 27 May 2021
Predicting Aqueous Solubility of Organic Molecules Using Deep Learning Models with Varied Molecular Representations G. Panapitiya Michael Girard Aaron Hollas V. Murugesan Wei Wang Emily Saldanha 17 46 0 26 May 2021
An End-to-End Framework for Molecular Conformation Generation via Bilevel Programming Minkai Xu Wujie Wang Shitong Luo Chence Shi Yoshua Bengio Rafael Gómez-Bombarelli Jian Tang 3DV 37 78 0 15 May 2021
Improving Molecular Graph Neural Network Explainability with Orthonormalization and Induced Sparsity Ryan Henderson Djork-Arné Clevert F. Montanari 33 26 0 11 May 2021
Neural Graph Matching based Collaborative Filtering Yixin Su Rui Zhang S. Erfani Junhao Gan 32 46 0 10 May 2021
Learning Gradient Fields for Molecular Conformation Generation Chence Shi Shitong Luo Minkai Xu Jian Tang DiffM AI4CE 31 212 0 09 May 2021
Learning Multi-Granular Hypergraphs for Video-Based Person Re-Identification Yichao Yan Jie Qin Jiaxin Chen Li Liu Fan Zhu Ying Tai Ling Shao 25 130 0 30 Apr 2021
A First Look: Towards Explainable TextVQA Models via Visual and Textual Explanations Varun Nagaraj Rao Xingjian Zhen K. Hovsepian Mingwei Shen 29 17 0 29 Apr 2021
Superpixels and Graph Convolutional Neural Networks for Efficient Detection of Nutrient Deficiency Stress from Aerial Imagery Saba Dadsetan David Pichler David Wilson N. Hovakimyan Jennifer Hobbs 44 6 0 20 Apr 2021
Higher-Order Attribute-Enhancing Heterogeneous Graph Neural Networks Jianxin Li Hao Peng Yuwei Cao Yingtong Dou Hekai Zhang Philip S. Yu Lifang He 22 79 0 16 Apr 2021
Theoretically Improving Graph Neural Networks via Anonymous Walk Graph Kernels Qingqing Long Yilun Jin Yi Wu Guojie Song 41 37 0 07 Apr 2021
Learning Spatial Context with Graph Neural Network for Multi-Person Pose Grouping Jiahao Lin G. Lee 3DH 23 2 0 06 Apr 2021
Size-Invariant Graph Representations for Graph Classification Extrapolations Beatrice Bevilacqua Yangze Zhou Bruno Ribeiro OOD 35 108 0 08 Mar 2021
Learning Graph Neural Networks with Positive and Unlabeled Nodes Man Wu Shirui Pan Lan Du Xingquan Zhu 27 33 0 08 Mar 2021
Network Representation Learning: From Traditional Feature Learning to Deep Learning Ke Sun Lei Wang Bo Xu Wenhong Zhao S. Teng Feng Xia GNN 25 28 0 07 Mar 2021
TPCN: Temporal Point Cloud Networks for Motion Forecasting Maosheng Ye Tongyi Cao Qifeng Chen 3DPC 15 145 0 04 Mar 2021
Autobahn: Automorphism-based Graph Neural Nets Erik H. Thiede Wenda Zhou Risi Kondor GNN AI4CE 26 48 0 02 Mar 2021
Deep Deformation Detail Synthesis for Thin Shell Models Lan Chen Lin Gao Jie Yang Shibiao Xu Juntao Ye Xiaopeng Zhang Yu-Kun Lai 3DH AI4CE 38 11 0 23 Feb 2021
Accurate Learning of Graph Representations with Graph Multiset Pooling Jinheon Baek Minki Kang Sung Ju Hwang 36 172 0 23 Feb 2021
Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development Kexin Huang Tianfan Fu Wenhao Gao Yue Zhao Yusuf Roohani J. Leskovec Connor W. Coley Cao Xiao Jimeng Sun Marinka Zitnik OOD LM&MA 33 261 0 18 Feb 2021
Combinatorial optimization and reasoning with graph neural networks Quentin Cappart Didier Chételat Elias Boutros Khalil Andrea Lodi Christopher Morris Petar Velickovic AI4CE 32 347 0 18 Feb 2021
Neural representation and generation for RNA secondary structures Zichao Yan William L. Hamilton Mathieu Blanchette 40 2 0 01 Feb 2021
GTAE: Graph-Transformer based Auto-Encoders for Linguistic-Constrained Text Style Transfer Yukai Shi Sen Zhang Chenxing Zhou Xiaodan Liang Xiaojun Yang Liang Lin 28 8 0 01 Feb 2021
SUGAR: Subgraph Neural Network with Reinforcement Pooling and Self-Supervised Mutual Information Mechanism Qingyun Sun Jianxin Li Hao Peng Jia Wu Yuanxing Ning Phillip S. Yu Lifang He 24 162 0 20 Jan 2021
Machine-learning enhanced dark soliton detection in Bose-Einstein condensates Shangjie Guo A. R. Fritsch Craig S. Greenberg I. Spielman Justyna P. Zwolak 24 18 0 14 Jan 2021
Similarity Reasoning and Filtration for Image-Text Matching Haiwen Diao Ying Zhang Lingyun Ma Huchuan Lu 214 332 0 05 Jan 2021
Deep Evolutionary Learning for Molecular Design Yifeng Li H. K. Ooi A. Tchagang 27 14 0 28 Dec 2020
Semi-Supervised Node Classification on Graphs: Markov Random Fields vs. Graph Neural Networks Binghui Wang Jinyuan Jia Neil Zhenqiang Gong GNN 25 18 0 24 Dec 2020
Barking up the right tree: an approach to search over molecule synthesis DAGs John Bradshaw Brooks Paige Matt J. Kusner Marwin H. S. Segler José Miguel Hernández-Lobato 51 56 0 21 Dec 2020
Graph Neural Networks: Taxonomy, Advances and Trends Yu Zhou Haixia Zheng Xin Huang Shufeng Hao Dengao Li Jumin Zhao AI4TS 25 115 0 16 Dec 2020
Hierarchical Graph Capsule Network Jinyu Yang P. Zhao Yu Rong Chao-chao Yan Chunyuan Li Hehuan Ma Junzhou Huang 24 30 0 16 Dec 2020
Molecular machine learning with conformer ensembles Simon Axelrod Rafael Gómez-Bombarelli AI4CE 20 49 0 15 Dec 2020