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 / 617 papers shown

Title
Neural Message Passing for Objective-Based Uncertainty Quantification and Optimal Experimental Design Qihua Chen Xuejin Chen Hyun-Myung Woo Byung-Jun Yoon 23 2 0 14 Mar 2022
Two-stream Hierarchical Similarity Reasoning for Image-text Matching Ran Chen Hanli Wang Lei Wang Sam Kwong 21 9 0 10 Mar 2022
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GROW: A Row-Stationary Sparse-Dense GEMM Accelerator for Memory-Efficient Graph Convolutional Neural Networks Ranggi Hwang M. Kang Jiwon Lee D. Kam Youngjoo Lee Minsoo Rhu GNN 18 22 0 01 Mar 2022
Equilibrium Aggregation: Encoding Sets via Optimization Sergey Bartunov F. Fuchs Timothy Lillicrap 36 7 0 25 Feb 2022
Learning the nonlinear dynamics of soft mechanical metamaterials with graph networks Tianju Xue S. Adriaenssens S. Mao AI4CE 17 26 0 24 Feb 2022
Exploring Edge Disentanglement for Node Classification Tianxiang Zhao Xiang Zhang Suhang Wang 52 35 0 23 Feb 2022
Structured Multi-task Learning for Molecular Property Prediction Shengchao Liu Meng Qu Zuobai Zhang Huiyu Cai Jian Tang 23 24 0 22 Feb 2022
Message passing all the way up Petar Velickovic 121 64 0 22 Feb 2022
Knowledge Base Question Answering by Case-based Reasoning over Subgraphs Rajarshi Das Ameya Godbole Ankita Rajaram Naik Elliot Tower Robin Jia Manzil Zaheer Hannaneh Hajishirzi Andrew McCallum 25 53 0 22 Feb 2022
Improving Molecular Contrastive Learning via Faulty Negative Mitigation and Decomposed Fragment Contrast Yuyang Wang Rishikesh Magar Chen Liang A. Farimani 51 78 0 18 Feb 2022
Learning to Discover Medicines T. Nguyen Thin Nguyen T. Tran 34 1 0 14 Feb 2022
ChemicalX: A Deep Learning Library for Drug Pair Scoring Benedek Rozemberczki Charles Tapley Hoyt A. Gogleva Piotr Grabowski Klas Karis ... Sebastian Nilsson M. Ughetto Yu-Chiang Frank Wang Tyler Derr Benjamin M. Gyori 23 25 0 10 Feb 2022
Bandit Sampling for Multiplex Networks Cenk Baykal Vamsi K. Potluru Sameena Shah Manuela Veloso 11 2 0 08 Feb 2022
Differentially Private Graph Classification with GNNs Tamara T. Mueller Johannes C. Paetzold Chinmay Prabhakar Dmitrii Usynin Daniel Rueckert Georgios Kaissis 55 18 0 05 Feb 2022
Learning Mechanically Driven Emergent Behavior with Message Passing Neural Networks Peerasait Prachaseree Emma Lejeune PINN AI4CE 38 11 0 03 Feb 2022
Chinese Word Segmentation with Heterogeneous Graph Neural Network Xuemei Tang Jun Wang Q. Su 26 5 0 22 Jan 2022
Reinforcement Learning for Personalized Drug Discovery and Design for Complex Diseases: A Systems Pharmacology Perspective Ryan K. Tan Yang Liu Lei Xie 49 2 0 21 Jan 2022
Cross-Domain Few-Shot Graph Classification Kaveh Hassani 25 31 0 20 Jan 2022
GraphVAMPNet, using graph neural networks and variational approach to markov processes for dynamical modeling of biomolecules Mahdi Ghorbani Samarjeet Prasad Jeffery B. Klauda B. Brooks GNN 29 30 0 12 Jan 2022
Rxn Hypergraph: a Hypergraph Attention Model for Chemical Reaction Representation Mohammadamin Tavakoli Alexander Shmakov Francesco Ceccarelli Pierre Baldi GNN 44 8 0 02 Jan 2022
Block Modeling-Guided Graph Convolutional Neural Networks Dongxiao He Chundong Liang Huixin Liu Ming-Chang Wen Pengfei Jiao Zhiyong Feng GNN 34 65 0 27 Dec 2021
Graph-wise Common Latent Factor Extraction for Unsupervised Graph Representation Learning Thilini Cooray Ngai-man Cheung 29 6 0 16 Dec 2021
An Adaptive Graph Pre-training Framework for Localized Collaborative Filtering Yiqi Wang Chaozhuo Li Zheng Liu Mingzheng Li Jiliang Tang Xing Xie Lei Chen Philip S. Yu 28 23 0 14 Dec 2021
Flexible Networks for Learning Physical Dynamics of Deformable Objects Jinhyung D. Park Dohae Lee In-Kwon Lee 3DPC AI4CE 35 2 0 07 Dec 2021
Genetic Algorithm for Constrained Molecular Inverse Design Yurim Lee Gydam Choi Minsug Yoon Cheongwon Kim 34 1 0 07 Dec 2021
Graph Neural Networks Accelerated Molecular Dynamics Zijie Li Kazem Meidani Prakarsh Yadav A. Farimani GNN AI4CE 32 53 0 06 Dec 2021
Molecular Contrastive Learning with Chemical Element Knowledge Graph Yin Fang Qiang Zhang Haihong Yang Xiang Zhuang Shumin Deng Wen Zhang Minghai Qin Zhuo Chen Xiaohui Fan Huajun Chen 15 109 0 01 Dec 2021
Decoding the Protein-ligand Interactions Using Parallel Graph Neural Networks C. Knutson Mridula Bontha Jenna A. Bilbrey Neeraj Kumar 24 34 0 30 Nov 2021
AugLiChem: Data Augmentation Library of Chemical Structures for Machine Learning Rishikesh Magar Yuyang Wang Cooper Lorsung Chen Liang Hariharan Ramasubramanian Peiyuan Li A. Farimani 28 28 0 30 Nov 2021
Prediction of Large Magnetic Moment Materials With Graph Neural Networks and Random Forests Sekouba Kaba Benjamin Groleau-Paré Marc-Antoine Gauthier A. Tremblay S. Verret C. Gauvin-Ndiaye AI4CE 16 10 0 29 Nov 2021
Deep Molecular Representation Learning via Fusing Physical and Chemical Information Shuwen Yang Ziyao Li Guojie Song Lingsheng Cai AI4CE 60 28 0 28 Nov 2021
AutoHEnsGNN: Winning Solution to AutoGraph Challenge for KDD Cup 2020 Jin Xu Mingjian Chen Jianqiang Huang Xingyuan Tang Ke Hu Jian Li Jia Cheng Jun Lei 28 2 0 25 Nov 2021
On the Unreasonable Effectiveness of Feature propagation in Learning on Graphs with Missing Node Features Emanuele Rossi Henry Kenlay Maria I. Gorinova B. Chamberlain Xiaowen Dong M. Bronstein 43 88 0 23 Nov 2021
SPA-GCN: Efficient and Flexible GCN Accelerator with an Application for Graph Similarity Computation Atefeh Sohrabizadeh Yuze Chi Jason Cong GNN 29 1 0 10 Nov 2021
Directional Message Passing on Molecular Graphs via Synthetic Coordinates Johannes Klicpera Chandan Yeshwanth Stephan Günnemann 42 35 0 08 Nov 2021
Exact Representation of Sparse Networks with Symmetric Nonnegative Embeddings Sudhanshu Chanpuriya Ryan A. Rossi Anup B. Rao Tung Mai Nedim Lipka Zhao Song Cameron Musco 38 4 0 04 Nov 2021
GraphSearchNet: Enhancing GNNs via Capturing Global Dependencies for Semantic Code Search Shangqing Liu Xiaofei Xie J. Siow Lei Ma Guozhu Meng Yang Liu GNN 25 53 0 04 Nov 2021
Discovering Supply Chain Links with Augmented Intelligence Achintya Gopal Chun-Han Chang 40 3 0 02 Nov 2021
Learning Large Neighborhood Search Policy for Integer Programming Yaoxin Wu Wen Song Zhiguang Cao Jie Zhang 32 41 0 01 Nov 2021
Learning Iterative Robust Transformation Synchronization Zi Jian Yew G. Lee 36 18 0 01 Nov 2021
On Provable Benefits of Depth in Training Graph Convolutional Networks Weilin Cong M. Ramezani M. Mahdavi 32 74 0 28 Oct 2021
MOOMIN: Deep Molecular Omics Network for Anti-Cancer Drug Combination Therapy Benedek Rozemberczki A. Gogleva S. Nilsson G. Edwards A. Nikolov Eliseo Papa GNN 23 19 0 28 Oct 2021
CAP: Co-Adversarial Perturbation on Weights and Features for Improving Generalization of Graph Neural Networks Hao Xue Kaixiong Zhou Tianlong Chen Kai Guo Xia Hu Yi Chang Xin Wang AAML 32 15 0 28 Oct 2021
Nested Graph Neural Networks Muhan Zhang Pan Li 29 165 0 25 Oct 2021
SGEN: Single-cell Sequencing Graph Self-supervised Embedding Network Ziyi Liu Minghui Liao Fulin Luo Bo Du 19 0 0 15 Oct 2021
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