MoFlow: An Invertible Flow Model for Generating Molecular Graphs

17 June 2020

Papers citing "MoFlow: An Invertible Flow Model for Generating Molecular Graphs"

39 / 139 papers shown

Title
Controllable Data Generation by Deep Learning: A Review Shiyu Wang Yuanqi Du Xiaojie Guo Bo Pan Zhaohui Qin Liang Zhao 31 28 0 19 Jul 2022
Molecular Geometry Pretraining with SE(3)-Invariant Denoising Distance Matching Shengchao Liu Hongyu Guo Jian Tang 23 77 0 27 Jun 2022
TrafficFlowGAN: Physics-informed Flow based Generative Adversarial Network for Uncertainty Quantification Zhaobin Mo Yongjie Fu Daran Xu Xuan Di AI4CE 17 17 0 19 Jun 2022
LIMO: Latent Inceptionism for Targeted Molecule Generation Peter Eckmann Kunyang Sun Bo-Lu Zhao Mudong Feng Michael K. Gilson Rose Yu BDL 43 44 0 17 Jun 2022
Exploring Chemical Space with Score-based Out-of-distribution Generation Seul Lee Jaehyeong Jo Sung Ju Hwang OODD 30 75 0 06 Jun 2022
An Unpooling Layer for Graph Generation Yi Guo Dongmian Zou Gilad Lerman 16 2 0 04 Jun 2022
RENs: Relevance Encoding Networks Krithika S. Iyer Riddhish Bhalodia Shireen Elhabian DRL 13 1 0 25 May 2022
Conditional $β$ -VAE for De Novo Molecular Generation Ryan J. Richards A. Groener BDL DRL 24 10 0 01 May 2022
$All-optical graph representation learning using integrated diffractive photonic computing units$ All-optical graph representation learning using integrated diffractive photonic computing units Tao Yan Rui Yang Ziyang Zheng Xing Lin H. Xiong Qionghai Dai GNN 6 58 0 23 Apr 2022
Generating 3D Molecules for Target Protein Binding Meng Liu Youzhi Luo Kanji Uchino Koji Maruhashi Shuiwang Ji 16 112 0 19 Apr 2022
MolGenSurvey: A Systematic Survey in Machine Learning Models for Molecule Design Yuanqi Du Tianfan Fu Jimeng Sun Shengchao Liu AI4CE 31 86 0 28 Mar 2022
A Survey on Deep Graph Generation: Methods and Applications Yanqiao Zhu Yuanqi Du Yinkai Wang Yichen Xu Jieyu Zhang Qiang Liu Shu Wu 3DV GNN 31 67 0 13 Mar 2022
Target-aware Molecular Graph Generation Cheng Tan Zhangyang Gao Stan Z. Li 24 25 0 10 Feb 2022
Learning to Predict Graphs with Fused Gromov-Wasserstein Barycenters Luc Brogat-Motte Rémi Flamary Céline Brouard Juho Rousu Florence dÁlché-Buc 27 19 0 08 Feb 2022
Score-based Generative Modeling of Graphs via the System of Stochastic Differential Equations Jaehyeong Jo Seul Lee Sung Ju Hwang DiffM 22 210 0 05 Feb 2022
Regression Transformer: Concurrent sequence regression and generation for molecular language modeling Jannis Born Matteo Manica 13 91 0 01 Feb 2022
FastFlows: Flow-Based Models for Molecular Graph Generation Nathan C. Frey V. Gadepally Bharath Ramsundar 19 12 0 28 Jan 2022
Incentive Compatible Pareto Alignment for Multi-Source Large Graphs Jian Liang Fangrui Lv Di Liu Zehui Dai Xu Tian Shuang Li Fei-Yue Wang Han Li 26 0 0 06 Dec 2021
HelixMO: Sample-Efficient Molecular Optimization in Scene-Sensitive Latent Space Zhiyuan Chen Xiaomin Fang Zixu Hua Yueyang Huang Fan Wang Hua-Hong Wu MedIm 27 2 0 30 Nov 2021
Molecular Graph Generation via Geometric Scattering Dhananjay Bhaskar Jackson D. Grady Michal Perlmutter Smita Krishnaswamy GNN 26 6 0 12 Oct 2021
An In-depth Summary of Recent Artificial Intelligence Applications in Drug Design Yi Zhang AI4CE 35 4 0 10 Oct 2021
Simulated annealing for optimization of graphs and sequences Xianggen Liu Pengyong Li Fandong Meng Hao Zhou Huasong Zhong Jie Zhou Lili Mou Sen Song 49 19 0 01 Oct 2021
Differentiable Scaffolding Tree for Molecular Optimization Tianfan Fu Wenhao Gao Cao Xiao Jacob Yasonik Connor W. Coley Jimeng Sun 25 75 0 22 Sep 2021
Structure-aware Interactive Graph Neural Networks for the Prediction of Protein-Ligand Binding Affinity Shuangli Li Jingbo Zhou Tong Xu Liang Huang Fan Wang Haoyi Xiong Weili Huang Dejing Dou Hui Xiong MLAU 27 165 0 21 Jul 2021
Geometric learning of the conformational dynamics of molecules using dynamic graph neural networks Michael Ashby Jenna A. Bilbrey 25 4 0 24 Jun 2021
TD-GEN: Graph Generation With Tree Decomposition Hamed Shirzad Hossein Hajimirsadeghi A. Abdi Greg Mori 31 3 0 20 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
Permutation-Invariant Variational Autoencoder for Graph-Level Representation Learning R. Winter Frank Noé Djork-Arné Clevert BDL SSL 14 23 0 20 Apr 2021
MARS: Markov Molecular Sampling for Multi-objective Drug Discovery Yutong Xie Chence Shi Hao Zhou Yuwei Yang Weinan Zhang Yong Yu Lei Li 30 138 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 24 324 0 22 Feb 2021
MolGrow: A Graph Normalizing Flow for Hierarchical Molecular Generation Maksim Kuznetsov Daniil Polykovskiy 25 40 0 03 Feb 2021
GraphDF: A Discrete Flow Model for Molecular Graph Generation Youzhi Luo Keqiang Yan Shuiwang Ji DRL 185 187 0 01 Feb 2021
GraphEBM: Molecular Graph Generation with Energy-Based Models Meng Liu Keqiang Yan Bora Oztekin Shuiwang Ji 24 84 0 31 Jan 2021
A Deep Generative Model for Molecule Optimization via One Fragment Modification Ziqi Chen Martin Renqiang Min S. Parthasarathy Xia Ning 21 61 0 08 Dec 2020
GraphITE: Estimating Individual Effects of Graph-structured Treatments Shonosuke Harada H. Kashima CML 11 21 0 29 Sep 2020
Visualizing Deep Graph Generative Models for Drug Discovery Karan Yang Chengxi Zang Fei-Yue Wang GNN 17 0 0 20 Jul 2020
Graph Backdoor Zhaohan Xi Ren Pang S. Ji Ting Wang AI4CE AAML 17 163 0 21 Jun 2020
Graph Convolutional Policy Network for Goal-Directed Molecular Graph Generation Jiaxuan You Bowen Liu Rex Ying Vijay S. Pande J. Leskovec GNN 203 885 0 07 Jun 2018
Junction Tree Variational Autoencoder for Molecular Graph Generation Wengong Jin Regina Barzilay Tommi Jaakkola 224 1,340 0 12 Feb 2018