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 / 621 papers shown

Title
Graph Condensation for Graph Neural Networks Wei Jin Lingxiao Zhao Shichang Zhang Yozen Liu Jiliang Tang Neil Shah DD AI4CE 37 148 0 14 Oct 2021
Relative Molecule Self-Attention Transformer Lukasz Maziarka Dawid Majchrowski Tomasz Danel Piotr Gaiñski Jacek Tabor Igor T. Podolak Pawel M. Morkisz Stanislaw Jastrzebski MedIm 45 34 0 12 Oct 2021
Learning 3D Representations of Molecular Chirality with Invariance to Bond Rotations Keir Adams L. Pattanaik Connor W. Coley 46 32 0 08 Oct 2021
From Stars to Subgraphs: Uplifting Any GNN with Local Structure Awareness Lingxiao Zhao Wei Jin Leman Akoglu Neil Shah GNN 29 162 0 07 Oct 2021
Training Stable Graph Neural Networks Through Constrained Learning J. Cerviño Luana Ruiz Alejandro Ribeiro GNN 33 12 0 07 Oct 2021
Turing approximations, toric isometric embeddings & manifold convolutions P. Suárez-Serrato 26 1 0 05 Oct 2021
Molformer: Motif-based Transformer on 3D Heterogeneous Molecular Graphs Fang Wu Dragomir R. Radev Huabin Xing ViT 41 54 0 04 Oct 2021
Reconstruction for Powerful Graph Representations Leonardo Cotta Christopher Morris Bruno Ribeiro AI4CE 134 78 0 01 Oct 2021
Molecule3D: A Benchmark for Predicting 3D Geometries from Molecular Graphs Zhao Xu Youzhi Luo Xuan Zhang Xinyi Xu Yaochen Xie Meng Liu Kaleb Dickerson Cheng Deng Maho Nakata Shuiwang Ji 52 40 0 30 Sep 2021
Distribution Knowledge Embedding for Graph Pooling Kaixuan Chen Mingli Song Shunyu Liu Na Yu Zunlei Feng Gengshi Han Xiuming Zhang GNN 50 22 0 29 Sep 2021
Vitruvion: A Generative Model of Parametric CAD Sketches Ari Seff Wenda Zhou Nick Richardson Ryan P. Adams 29 64 0 29 Sep 2021
GeomGCL: Geometric Graph Contrastive Learning for Molecular Property Prediction Shuangli Li Jingbo Zhou Tong Xu Dejing Dou Hui Xiong AI4CE 28 119 0 24 Sep 2021
Chemical-Reaction-Aware Molecule Representation Learning Hongwei Wang Weijian Li Xiaomeng Jin Kyunghyun Cho Heng Ji Jiawei Han Martin D. Burke 109 57 0 21 Sep 2021
Identifying Autism Spectrum Disorder Based on Individual-Aware Down-Sampling and Multi-Modal Learning Li Pan Jundong Liu M. Shi C. Wong K. Chan 35 11 0 19 Sep 2021
Complex Temporal Question Answering on Knowledge Graphs Zhen Jia Soumajit Pramanik Rishiraj Saha Roy Gerhard Weikum 236 106 0 18 Sep 2021
RaWaNet: Enriching Graph Neural Network Input via Random Walks on Graphs Anahita Iravanizad E. Medina Martin Stoll GNN 36 1 0 15 Sep 2021
Self-learn to Explain Siamese Networks Robustly Chao Chen Yifan Shen Guixiang Ma Xiangnan Kong S. Rangarajan Xi Zhang Sihong Xie 51 5 0 15 Sep 2021
Graph-Based 3D Multi-Person Pose Estimation Using Multi-View Images Size Wu Sheng Jin Wentao Liu Lei Bai Chao Qian Dong Liu Wanli Ouyang 3DH 29 45 0 13 Sep 2021
Border-SegGCN: Improving Semantic Segmentation by Refining the Border Outline using Graph Convolutional Network Naina Dhingra G. Chogovadze A. Kunz 32 6 0 11 Sep 2021
Local Augmentation for Graph Neural Networks Songtao Liu Rex Ying Hanze Dong Lanqing Li Tingyang Xu Yu Rong P. Zhao Junzhou Huang Dinghao Wu 50 91 0 08 Sep 2021
Knowledge Graph Enhanced Event Extraction in Financial Documents Kaihao Guo Tianpei Jiang Haipeng Zhang 17 11 0 06 Sep 2021
Tree-Constrained Graph Neural Networks For Argument Mining Federico Ruggeri Marco Lippi Paolo Torroni 28 3 0 02 Sep 2021
Graph Neural Networks: Methods, Applications, and Opportunities Lilapati Waikhom Ripon Patgiri GNN 42 42 0 24 Aug 2021
Deep Graph Memory Networks for Forgetting-Robust Knowledge Tracing Ghodai M. Abdelrahman Qing Wang KELM AI4Ed 30 44 0 18 Aug 2021
A Framework for Joint Unsupervised Learning of Cluster-Aware Embedding for Heterogeneous Networks R. A. Khan M. Kleinsteuber 32 3 0 09 Aug 2021
Channel-wise Topology Refinement Graph Convolution for Skeleton-Based Action Recognition Yuxin Chen Ziqi Zhang Chunfen Yuan Bing Li Ying Deng Weiming Hu 45 566 0 26 Jul 2021
Geometric Deep Learning on Molecular Representations Kenneth Atz F. Grisoni G. Schneider AI4CE 48 289 0 26 Jul 2021
Graph-Based Learning for Stock Movement Prediction with Textual and Relational Data Qinkai Chen C. Robert AIFin 42 25 0 22 Jul 2021
Bridging the Gap between Spatial and Spectral Domains: A Unified Framework for Graph Neural Networks Zhiqian Chen Fanglan Chen Lei Zhang Taoran Ji Kaiqun Fu Liang Zhao Feng Chen Lingfei Wu Charu C. Aggarwal Chang-Tien Lu 55 18 0 21 Jul 2021
Learning Attributed Graph Representations with Communicative Message Passing Transformer Jianwen Chen Shuangjia Zheng Ying Song Jiahua Rao Yuedong Yang 30 47 0 19 Jul 2021
Property-Aware Relation Networks for Few-Shot Molecular Property Prediction Yaqing Wang Abulikemu Abuduweili Quanming Yao Dejing Dou 42 68 0 16 Jul 2021
Combinatorial Optimization with Physics-Inspired Graph Neural Networks M. Schuetz J. K. Brubaker H. Katzgraber AI4CE 31 180 0 02 Jul 2021
Improving black-box optimization in VAE latent space using decoder uncertainty Pascal Notin José Miguel Hernández-Lobato Y. Gal 37 61 0 30 Jun 2021
Curvature Graph Neural Network Haifeng Li Jun Cao Jiawei Zhu Yu Liu Qing Zhu Guohua Wu 26 49 0 30 Jun 2021
DGL-LifeSci: An Open-Source Toolkit for Deep Learning on Graphs in Life Science Mufei Li Jinjing Zhou Jiajing Hu Wenxuan Fan Yangkang Zhang Yaxin Gu George Karypis GNN AI4CE 33 160 0 27 Jun 2021
Graph coarsening: From scientific computing to machine learning Jie Chen Y. Saad Zecheng Zhang 33 39 0 22 Jun 2021
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 32 275 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 43 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 29 131 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 42 131 0 11 Jun 2021
GraphiT: Encoding Graph Structure in Transformers Grégoire Mialon Dexiong Chen Margot Selosse Julien Mairal 38 165 0 10 Jun 2021
Automated Self-Supervised Learning for Graphs Wei Jin Xiaorui Liu Xiangyu Zhao Yao Ma Neil Shah Jiliang Tang SSL 34 76 0 10 Jun 2021
Artificial Intelligence in Drug Discovery: Applications and Techniques Jianyuan Deng Zhibo Yang Iwao Ojima Dimitris Samaras Fusheng Wang AI4TS 42 100 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 60 1,025 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 38 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 33 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 54 79 0 15 May 2021