GraphNVP: An Invertible Flow Model for Generating Molecular Graphs

28 May 2019

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

45 / 45 papers shown

Title
A Comprehensive Benchmarking Platform for Deep Generative Models in Molecular Design Adarsh Singh ELM 20 0 0 19 May 2025
PieClam: A Universal Graph Autoencoder Based on Overlapping Inclusive and Exclusive Communities Daniel Zilberg Ron Levie 38 0 0 18 Sep 2024
Efficient Evolutionary Search Over Chemical Space with Large Language Models Haorui Wang Marta Skreta C. Ser Wenhao Gao Lingkai Kong ... Yanqiao Zhu Yuanqi Du Alán Aspuru-Guzik Kirill Neklyudov Chao Zhang 47 12 0 23 Jun 2024
Discrete-state Continuous-time Diffusion for Graph Generation Zhe Xu Ruizhong Qiu Yuzhong Chen Huiyuan Chen Xiran Fan Menghai Pan Zhichen Zeng Mahashweta Das Hanghang Tong 51 10 0 19 May 2024
Overcoming Order in Autoregressive Graph Generation Edo Cohen-Karlik Eyal Rozenberg Daniel Freedman 36 1 0 04 Feb 2024
Genetic algorithms are strong baselines for molecule generation Austin Tripp José Miguel Hernández-Lobato 43 16 0 13 Oct 2023
GC-Flow: A Graph-Based Flow Network for Effective Clustering Tianchun Wang F. Mirzazadeh Xinming Zhang Jing Chen BDL 48 7 0 26 May 2023
An Equivariant Generative Framework for Molecular Graph-Structure Co-Design Zaixin Zhang Qi Liu Cheekong Lee Chang-Yu Hsieh Enhong Chen 24 18 0 12 Apr 2023
GraphVF: Controllable Protein-Specific 3D Molecule Generation with Variational Flow Fangce Sun Zhihao Zhan Hongyu Guo Ming Zhang Jian Tang 26 6 0 23 Feb 2023
MiDi: Mixed Graph and 3D Denoising Diffusion for Molecule Generation Clément Vignac Nagham Osman Laura Toni P. Frossard DiffM 53 50 0 17 Feb 2023
Multi-view deep learning based molecule design and structural optimization accelerates the SARS-CoV-2 inhibitor discovery Chao Pang Yu Wang Yi Jiang Ruheng Wang R. Su Leyi Wei 21 1 0 03 Dec 2022
NVDiff: Graph Generation through the Diffusion of Node Vectors Xiaohui Chen Yukun Li Aonan Zhang Liping Liu DiffM 23 21 0 19 Nov 2022
Modular Flows: Differential Molecular Generation Yogesh Verma Samuel Kaski Markus Heinonen Vikas K. Garg 29 14 0 12 Oct 2022
Equivariant Energy-Guided SDE for Inverse Molecular Design Fan Bao Min Zhao Zhongkai Hao Pei‐Yun Li Chongxuan Li Jun Zhu DiffM 193 64 0 30 Sep 2022
Molecular Design Based on Integer Programming and Quadratic Descriptors in a Two-layered Model Jianshen Zhu Naveed Ahmed Azam Shengjuan Cao Ryota Ido Kazuya Haraguchi Liang Zhao H. Nagamochi Tatsuya Akutsu 24 3 0 13 Sep 2022
Graph neural networks for materials science and chemistry Patrick Reiser Marlen Neubert André Eberhard Luca Torresi Chen Zhou ... Houssam Metni Clint van Hoesel Henrik Schopmans T. Sommer Pascal Friederich GNN AI4CE 50 373 0 05 Aug 2022
Controllable Data Generation by Deep Learning: A Review Shiyu Wang Yuanqi Du Xiaojie Guo Bo Pan Zhaohui Qin Liang Zhao 33 28 0 19 Jul 2022
LIMO: Latent Inceptionism for Targeted Molecule Generation Peter Eckmann Kunyang Sun Bo Zhao Mudong Feng Michael K. Gilson Rose Yu BDL 43 44 0 17 Jun 2022
An Unpooling Layer for Graph Generation Yi Guo Dongmian Zou Gilad Lerman 16 2 0 04 Jun 2022
3DLinker: An E(3) Equivariant Variational Autoencoder for Molecular Linker Design Yinan Huang Xing Peng Jianzhu Ma Muhan Zhang BDL 30 48 0 15 May 2022
Conditional $β$ -VAE for De Novo Molecular Generation Ryan J. Richards A. Groener BDL DRL 24 10 0 01 May 2022
MolGenSurvey: A Systematic Survey in Machine Learning Models for Molecule Design Yuanqi Du Tianfan Fu Jimeng Sun Shengchao Liu AI4CE 36 86 0 28 Mar 2022
Gransformer: Transformer-based Graph Generation Ahmad Khajenezhad Seyed Ali Osia Mahmood Karimian H. Beigy 22 2 0 25 Mar 2022
TO-FLOW: Efficient Continuous Normalizing Flows with Temporal Optimization adjoint with Moving Speed Shian Du Yihong Luo Wei Chen Jian Xu Delu Zeng 32 7 0 19 Mar 2022
Score-based Generative Modeling of Graphs via the System of Stochastic Differential Equations Jaehyeong Jo Seul Lee Sung Ju Hwang DiffM 22 211 0 05 Feb 2022
FastFlows: Flow-Based Models for Molecular Graph Generation Nathan C. Frey V. Gadepally Bharath Ramsundar 19 12 0 28 Jan 2022
Reinforcement Learning for Personalized Drug Discovery and Design for Complex Diseases: A Systems Pharmacology Perspective Ryan K. Tan Yang Liu Lei Xie 37 2 0 21 Jan 2022
Differentiable Scaffolding Tree for Molecular Optimization Tianfan Fu Wenhao Gao Cao Xiao Jacob Yasonik Connor W. Coley Jimeng Sun 25 76 0 22 Sep 2021
AutoGCL: Automated Graph Contrastive Learning via Learnable View Generators Yihang Yin Qingzhong Wang Siyu Huang Haoyi Xiong Xiang Zhang 51 143 0 21 Sep 2021
An Inverse QSAR Method Based on Linear Regression and Integer Programming Jianshen Zhu Naveed Ahmed Azam Kazuya Haraguchi Liang Zhao H. Nagamochi Tatsuya Akutsu 31 1 0 06 Jul 2021
Artificial Intelligence in Drug Discovery: Applications and Techniques Jianyuan Deng Zhibo Yang Iwao Ojima Dimitris Samaras Fusheng Wang AI4TS 35 100 0 09 Jun 2021
Improving Graph Neural Networks with Simple Architecture Design S. Maurya Xin Liu T. Murata 26 47 0 17 May 2021
GraphDF: A Discrete Flow Model for Molecular Graph Generation Youzhi Luo Keqiang Yan Shuiwang Ji DRL 185 188 0 01 Feb 2021
Barking up the right tree: an approach to search over molecule synthesis DAGs John Bradshaw Brooks Paige Matt J. Kusner Marwin H. S. Segler José Miguel Hernández-Lobato 51 56 0 21 Dec 2020
A Deep Generative Model for Molecule Optimization via One Fragment Modification Ziqi Chen Martin Renqiang Min Srinivasan Parthasarathy Xia Ning 21 61 0 08 Dec 2020
A Systematic Survey on Deep Generative Models for Graph Generation Xiaojie Guo Liang Zhao MedIm 44 147 0 13 Jul 2020
Guiding Deep Molecular Optimization with Genetic Exploration Sungsoo Ahn Junsup Kim Hankook Lee Jinwoo Shin 29 70 0 04 Jul 2020
MoFlow: An Invertible Flow Model for Generating Molecular Graphs Chengxi Zang Fei Wang BDL 28 280 0 17 Jun 2020
Categorical Normalizing Flows via Continuous Transformations Phillip Lippe E. Gavves BDL 21 43 0 17 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 30 83 0 18 May 2020
GraphAF: a Flow-based Autoregressive Model for Molecular Graph Generation Chence Shi Minkai Xu Zhaocheng Zhu Weinan Zhang Ming Zhang Jian Tang 64 426 0 26 Jan 2020
Study of Deep Generative Models for Inorganic Chemical Compositions Yoshihide Sawada Koji Morikawa Mikiya Fujii GAN 20 13 0 25 Oct 2019
Data-Driven Approach to Encoding and Decoding 3-D Crystal Structures Jordan Hoffmann Louis Maestrati Yoshihide Sawada Jian Tang Jean Michel D. Sellier Yoshua Bengio DiffM 3DV 27 66 0 03 Sep 2019
Graph Convolutional Policy Network for Goal-Directed Molecular Graph Generation Jiaxuan You Bowen Liu Rex Ying Vijay S. Pande J. Leskovec GNN 206 885 0 07 Jun 2018
Junction Tree Variational Autoencoder for Molecular Graph Generation Wengong Jin Regina Barzilay Tommi Jaakkola 230 1,340 0 12 Feb 2018