GraphAF: a Flow-based Autoregressive Model for Molecular Graph Generation

26 January 2020

Jian Tang

Papers citing "GraphAF: a Flow-based Autoregressive Model for Molecular Graph Generation"

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Title
Partition and Code: learning how to compress graphs Giorgos Bouritsas Andreas Loukas Nikolaos Karalias M. Bronstein 19 13 0 05 Jul 2021
Improving black-box optimization in VAE latent space using decoder uncertainty Pascal Notin José Miguel Hernández-Lobato Y. Gal 19 61 0 30 Jun 2021
Molecule Generation by Principal Subgraph Mining and Assembling Xiangzhe Kong Wenbing Huang Zhixing Tan Yang Liu GNN 16 45 0 29 Jun 2021
Geometric learning of the conformational dynamics of molecules using dynamic graph neural networks Michael Ashby Jenna A. Bilbrey 17 4 0 24 Jun 2021
TD-GEN: Graph Generation With Tree Decomposition Hamed Shirzad Hossein Hajimirsadeghi A. Abdi Greg Mori 20 3 0 20 Jun 2021
Graph Context Encoder: Graph Feature Inpainting for Graph Generation and Self-supervised Pretraining Oriel Frigo Rémy Brossard David Dehaene 27 1 0 18 Jun 2021
Noise-robust Graph Learning by Estimating and Leveraging Pairwise Interactions Xuefeng Du Tian Bian Yu Rong Bo Han Tongliang Liu Tingyang Xu Wenbing Huang Yixuan Li Junzhou Huang NoLa 27 11 0 14 Jun 2021
Order Matters: Probabilistic Modeling of Node Sequence for Graph Generation Xiaohui Chen Xu Han Jiajing Hu Francisco J. R. Ruiz Liping Liu BDL 22 34 0 11 Jun 2021
Artificial Intelligence in Drug Discovery: Applications and Techniques Jianyuan Deng Zhibo Yang Iwao Ojima Dimitris Samaras Fusheng Wang AI4TS 21 99 0 09 Jun 2021
Flow Network based Generative Models for Non-Iterative Diverse Candidate Generation Emmanuel Bengio Moksh Jain Maksym Korablyov Doina Precup Yoshua Bengio 24 302 0 08 Jun 2021
JANUS: Parallel Tempered Genetic Algorithm Guided by Deep Neural Networks for Inverse Molecular Design AkshatKumar Nigam R. Pollice Alán Aspuru-Guzik 14 51 0 07 Jun 2021
Realistic molecule optimization on a learned graph manifold Rémy Brossard Oriel Frigo David Dehaene 14 0 0 03 Jun 2021
Multiresolution Equivariant Graph Variational Autoencoder Truong Son-Hy Risi Kondor 11 17 0 02 Jun 2021
Learning Graphon Autoencoders for Generative Graph Modeling Hongteng Xu P. Zhao Junzhou Huang Dixin Luo GNN 28 5 0 29 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 21 78 0 15 May 2021
Learning Gradient Fields for Molecular Conformation Generation Chence Shi Shitong Luo Minkai Xu Jian Tang DiffM AI4CE 17 210 0 09 May 2021
ExplaGraphs: An Explanation Graph Generation Task for Structured Commonsense Reasoning Swarnadeep Saha Prateek Yadav Lisa Bauer Mohit Bansal LRM 28 56 0 15 Apr 2021
The Future is not One-dimensional: Complex Event Schema Induction by Graph Modeling for Event Prediction Manling Li Sha Li Zhenhailong Wang Lifu Huang Kyunghyun Cho Heng Ji Jiawei Han Clare R. Voss 15 54 0 13 Apr 2021
DIG: A Turnkey Library for Diving into Graph Deep Learning Research Meng Liu Youzhi Luo Limei Wang Yaochen Xie Haonan Yuan ... Haoran Liu Cong Fu Bora Oztekin Xuan Zhang Shuiwang Ji GNN 16 118 0 23 Mar 2021
MARS: Markov Molecular Sampling for Multi-objective Drug Discovery Yutong Xie Chence Shi Hao Zhou Yuwei Yang Weinan Zhang Yong Yu Lei Li 16 136 0 18 Mar 2021
Self-Supervised Learning of Graph Neural Networks: A Unified Review Yaochen Xie Zhao Xu Jingtun Zhang Zhengyang Wang Shuiwang Ji SSL 14 323 0 22 Feb 2021
Learning Neural Generative Dynamics for Molecular Conformation Generation Minkai Xu Shitong Luo Yoshua Bengio Jian-wei Peng Jian Tang AI4CE 11 113 0 20 Feb 2021
MolGrow: A Graph Normalizing Flow for Hierarchical Molecular Generation Maksim Kuznetsov Daniil Polykovskiy 17 40 0 03 Feb 2021
GraphDF: A Discrete Flow Model for Molecular Graph Generation Youzhi Luo Keqiang Yan Shuiwang Ji DRL 171 187 0 01 Feb 2021
GraphEBM: Molecular Graph Generation with Energy-Based Models Meng Liu Keqiang Yan Bora Oztekin Shuiwang Ji 22 84 0 31 Jan 2021
Deep Graph Generators: A Survey Faezeh Faez Yassaman Ommi M. Baghshah Hamid R. Rabiee GNN AI4CE 37 57 0 31 Dec 2020
Molecular graph generation with Graph Neural Networks P. Bongini Monica Bianchini F. Scarselli GNN 12 133 0 14 Dec 2020
A Deep Generative Model for Molecule Optimization via One Fragment Modification Ziqi Chen Martin Renqiang Min S. Parthasarathy Xia Ning 11 61 0 08 Dec 2020
HydroNet: Benchmark Tasks for Preserving Intermolecular Interactions and Structural Motifs in Predictive and Generative Models for Molecular Data Sutanay Choudhury Jenna A. Bilbrey Logan T. Ward S. Xantheas Ian T. Foster Josef Heindel B. Blaiszik Marcus Schwarting 22 3 0 30 Nov 2020
Learning Discrete Energy-based Models via Auxiliary-variable Local Exploration H. Dai Rishabh Singh Bo Dai Charles Sutton Dale Schuurmans 11 25 0 10 Nov 2020
Learning Latent Space Energy-Based Prior Model for Molecule Generation Bo Pang Tian Han Ying Nian Wu 10 10 0 19 Oct 2020
Maximum Reward Formulation In Reinforcement Learning S. Gottipati Yashaswi Pathak Rohan Nuttall Sahir Raviteja Chunduru Ahmed Touati Sriram Ganapathi Subramanian Matthew E. Taylor Sarath Chandar 6 13 0 08 Oct 2020
Multi-grained Semantics-aware Graph Neural Networks Zhiqiang Zhong Chengzong Li Jun Pang AI4CE 6 8 0 01 Oct 2020
Graph Polish: A Novel Graph Generation Paradigm for Molecular Optimization Chaojie Ji Yijia Zheng Ruxin Wang Yunpeng Cai Hongyan Wu 10 17 0 14 Aug 2020
AdvFlow: Inconspicuous Black-box Adversarial Attacks using Normalizing Flows H. M. Dolatabadi S. Erfani C. Leckie AAML 6 66 0 15 Jul 2020
A Systematic Survey on Deep Generative Models for Graph Generation Xiaojie Guo Liang Zhao MedIm 26 145 0 13 Jul 2020
Guiding Deep Molecular Optimization with Genetic Exploration Sungsoo Ahn Junsup Kim Hankook Lee Jinwoo Shin 14 70 0 04 Jul 2020
Scalable Deep Generative Modeling for Sparse Graphs H. Dai Azade Nazi Yujia Li Bo Dai Dale Schuurmans BDL 17 77 0 28 Jun 2020
Iterative Deep Graph Learning for Graph Neural Networks: Better and Robust Node Embeddings Yu Chen Lingfei Wu Mohammed J. Zaki 22 406 0 21 Jun 2020
MoFlow: An Invertible Flow Model for Generating Molecular Graphs Chengxi Zang Fei-Yue Wang BDL 6 280 0 17 Jun 2020
Categorical Normalizing Flows via Continuous Transformations Phillip Lippe E. Gavves BDL 13 43 0 17 Jun 2020
Self-supervised Learning: Generative or Contrastive Xiao Liu Fanjin Zhang Zhenyu Hou Zhaoyu Wang Li Mian Jing Zhang Jie Tang SSL 24 1,582 0 15 Jun 2020
Towards More Practical Adversarial Attacks on Graph Neural Networks Jiaqi Ma Shuangrui Ding Qiaozhu Mei AAML 15 119 0 09 Jun 2020
Auto-decoding Graphs Sohil Shah V. Koltun GNN 26 4 0 04 Jun 2020
Toward Subgraph-Guided Knowledge Graph Question Generation with Graph Neural Networks Yu Chen Lingfei Wu Mohammed J. Zaki 11 49 0 13 Apr 2020
A Graph to Graphs Framework for Retrosynthesis Prediction Chence Shi Minkai Xu Hongyu Guo Ming Zhang Jian Tang 6 151 0 28 Mar 2020
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 26 5,390 0 20 Dec 2018
Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models Daniil Polykovskiy Alexander Zhebrak Benjamín Sánchez-Lengeling Sergey Golovanov Oktai Tatanov ... Simon Johansson Hongming Chen Sergey I. Nikolenko Alán Aspuru-Guzik Alex Zhavoronkov ELM 169 628 0 29 Nov 2018
Graph Convolutional Policy Network for Goal-Directed Molecular Graph Generation Jiaxuan You Bowen Liu Rex Ying Vijay S. Pande J. Leskovec GNN 189 884 0 07 Jun 2018
Junction Tree Variational Autoencoder for Molecular Graph Generation Wengong Jin Regina Barzilay Tommi Jaakkola 219 1,332 0 12 Feb 2018