Graph Convolutional Policy Network for Goal-Directed Molecular Graph Generation

7 June 2018

Papers citing "Graph Convolutional Policy Network for Goal-Directed Molecular Graph Generation"

34 / 134 papers shown

Title
Guiding Deep Molecular Optimization with Genetic Exploration Sungsoo Ahn Junsup Kim Hankook Lee Jinwoo Shin 21 70 0 04 Jul 2020
Molecule Edit Graph Attention Network: Modeling Chemical Reactions as Sequences of Graph Edits Mikolaj Sacha Mikolaj Blaz Piotr Byrski Paweł Dąbrowski-Tumański Mikołaj Chromiński Rafał Loska Pawel Wlodarczyk-Pruszynski Stanislaw Jastrzebski GNN 11 142 0 27 Jun 2020
Policy-GNN: Aggregation Optimization for Graph Neural Networks Kwei-Herng Lai Daochen Zha Kaixiong Zhou Xia Hu 19 90 0 26 Jun 2020
Self-supervised Learning: Generative or Contrastive Xiao Liu Fanjin Zhang Zhenyu Hou Zhaoyu Wang Li Mian Jing Zhang Jie Tang SSL 31 1,586 0 15 Jun 2020
XGNN: Towards Model-Level Explanations of Graph Neural Networks Haonan Yuan Jiliang Tang Xia Hu Shuiwang Ji 21 389 0 03 Jun 2020
Deep Learning and Knowledge-Based Methods for Computer Aided Molecular Design -- Toward a Unified Approach: State-of-the-Art and Future Directions Abdulelah S. Alshehri R. Gani Fengqi You AI4CE 22 83 0 18 May 2020
DeepGS: Deep Representation Learning of Graphs and Sequences for Drug-Target Binding Affinity Prediction Xuan Lin 30 55 0 31 Mar 2020
A Graph to Graphs Framework for Retrosynthesis Prediction Chence Shi Minkai Xu Hongyu Guo Ming Zhang Jian Tang 14 151 0 28 Mar 2020
Graph Deconvolutional Generation Daniel Flam-Shepherd Tony C Wu Alán Aspuru-Guzik BDL 22 31 0 14 Feb 2020
Can Graph Neural Networks Count Substructures? Zhengdao Chen Lei Chen Soledad Villar Joan Bruna GNN 42 319 0 10 Feb 2020
Graph Representation Learning via Graphical Mutual Information Maximization Zhen Peng Wenbing Huang Minnan Luo Q. Zheng Yu Rong Tingyang Xu Junzhou Huang SSL 29 566 0 04 Feb 2020
TaxoExpan: Self-supervised Taxonomy Expansion with Position-Enhanced Graph Neural Network Jiaming Shen Zhihong Shen Chenyan Xiong Chi Wang Kuansan Wang Jiawei Han 25 74 0 26 Jan 2020
GraphAF: a Flow-based Autoregressive Model for Molecular Graph Generation Chence Shi Minkai Xu Zhaocheng Zhu Weinan Zhang Ming Zhang Jian Tang 41 425 0 26 Jan 2020
Machine learning and AI-based approaches for bioactive ligand discovery and GPCR-ligand recognition S. Raschka Benjamin Kaufman AI4CE 16 67 0 17 Jan 2020
CORE: Automatic Molecule Optimization Using Copy & Refine Strategy Tianfan Fu Cao Xiao Jimeng Sun 26 63 0 23 Nov 2019
Molecular Generative Model Based On Adversarially Regularized Autoencoder S. Hong Jaechang Lim Seongok Ryu W. Kim GAN DRL GNN 24 63 0 13 Nov 2019
Rethinking Kernel Methods for Node Representation Learning on Graphs Yu Tian Long Zhao Xi Peng Dimitris N. Metaxas 20 23 0 06 Oct 2019
Augmenting Genetic Algorithms with Deep Neural Networks for Exploring the Chemical Space AkshatKumar Nigam Pascal Friederich Mario Krenn Alán Aspuru-Guzik AI4CE 17 128 0 25 Sep 2019
A Generative Model for Molecular Distance Geometry G. Simm José Miguel Hernández-Lobato GAN 13 107 0 25 Sep 2019
NEAR: Neighborhood Edge AggregatoR for Graph Classification Cheolhyeong Kim Haeseong Moon H. Hwang GNN 17 5 0 06 Sep 2019
Unifying machine learning and quantum chemistry -- a deep neural network for molecular wavefunctions Kristof T. Schütt M. Gastegger A. Tkatchenko K. Müller R. Maurer AI4CE 29 381 0 24 Jun 2019
Symmetry-adapted generation of 3d point sets for the targeted discovery of molecules Niklas W. A. Gebauer M. Gastegger Kristof T. Schütt 13 201 0 02 Jun 2019
MolecularRNN: Generating realistic molecular graphs with optimized properties Mariya Popova Mykhailo Shvets Junier Oliva Olexandr Isayev GNN 27 164 0 31 May 2019
Drug-Drug Adverse Effect Prediction with Graph Co-Attention Andreea Deac Yu-Hsiang Huang Petar Velickovic Pietro Lió Jian Tang 18 77 0 02 May 2019
D-VAE: A Variational Autoencoder for Directed Acyclic Graphs Muhan Zhang Shali Jiang Zhicheng Cui Roman Garnett Yixin Chen GNN BDL CML 24 196 0 24 Apr 2019
Neural Packet Classification Eric Liang Hang Zhu Xin Jin Ion Stoica OffRL 24 120 0 27 Feb 2019
Learning to Sample Hard Instances for Graph Algorithms Ryoma Sato M. Yamada H. Kashima 11 1 0 26 Feb 2019
A Comprehensive Survey on Graph Neural Networks Zonghan Wu Shirui Pan Fengwen Chen Guodong Long Chengqi Zhang Philip S. Yu FaML GNN AI4TS AI4CE 153 8,350 0 03 Jan 2019
Graph Neural Networks: A Review of Methods and Applications Jie Zhou Ganqu Cui Shengding Hu Zhengyan Zhang Cheng Yang Zhiyuan Liu Lifeng Wang Changcheng Li Maosong Sun AI4CE GNN 28 5,397 0 20 Dec 2018
Deep Learning on Graphs: A Survey Ziwei Zhang Peng Cui Wenwu Zhu GNN 39 1,319 0 11 Dec 2018
Learning Multimodal Graph-to-Graph Translation for Molecular Optimization Wengong Jin Kevin Kaichuang Yang Regina Barzilay Tommi Jaakkola 30 224 0 03 Dec 2018
GuacaMol: Benchmarking Models for De Novo Molecular Design Nathan Brown Marco Fiscato Marwin H. S. Segler Alain C. Vaucher ELM 29 691 0 22 Nov 2018
Junction Tree Variational Autoencoder for Molecular Graph Generation Wengong Jin Regina Barzilay Tommi Jaakkola 224 1,337 0 12 Feb 2018
Constrained Bayesian Optimization for Automatic Chemical Design Ryan-Rhys Griffiths José Miguel Hernández-Lobato BDL 37 76 0 16 Sep 2017