NeVAE: A Deep Generative Model for Molecular Graphs

14 February 2018

Manuel Gomez Rodriguez

Papers citing "NeVAE: A Deep Generative Model for Molecular Graphs"

44 / 44 papers shown

Title
Latent Bayesian Optimization via Autoregressive Normalizing Flows Seunghun Lee Jinyoung Park Jaewon Chu Minseo Yoon H. Kim BDL 38 1 0 21 Apr 2025
PieClam: A Universal Graph Autoencoder Based on Overlapping Inclusive and Exclusive Communities Daniel Zilberg Ron Levie 36 0 0 18 Sep 2024
AlignGraph: A Group of Generative Models for Graphs Kimia Shayestehfard Dana Brooks Stratis Ioannidis 21 0 0 26 Jan 2023
Beyond 1-WL with Local Ego-Network Encodings Nurudin Alvarez-Gonzalez Andreas Kaltenbrunner Vicencc Gómez 38 5 0 27 Nov 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
Micro and Macro Level Graph Modeling for Graph Variational Auto-Encoders Kiarash Zahirnia Oliver Schulte Parmis Naddaf Ke Li 29 10 0 30 Oct 2022
Neural Estimation of Submodular Functions with Applications to Differentiable Subset Selection A. De Soumen Chakrabarti 24 4 0 20 Oct 2022
Maximum Common Subgraph Guided Graph Retrieval: Late and Early Interaction Networks Indradyumna Roy Soumen Chakrabarti A. De GNN 30 4 0 20 Oct 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
GEMS: Scene Expansion using Generative Models of Graphs Rishi G. Agarwal Tirupati Saketh Chandra Vaidehi Patil Aniruddha Mahapatra K. Kulkarni Vishwa Vinay 30 4 0 08 Jul 2022
An Unpooling Layer for Graph Generation Yi Guo Dongmian Zou Gilad Lerman 16 2 0 04 Jun 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
Gransformer: Transformer-based Graph Generation Ahmad Khajenezhad Seyed Ali Osia Mahmood Karimian H. Beigy 22 2 0 25 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
Local Latent Space Bayesian Optimization over Structured Inputs Natalie Maus Haydn Thomas Jones Juston Moore Matt J. Kusner John Bradshaw Jacob R. Gardner BDL 55 69 0 28 Jan 2022
Brick-by-Brick: Combinatorial Construction with Deep Reinforcement Learning H. Chung Jungtaek Kim Boris Knyazev Jinhwi Lee Graham W. Taylor Jaesik Park Minsu Cho SSL OffRL 18 20 0 29 Oct 2021
HDMapGen: A Hierarchical Graph Generative Model of High Definition Maps Lu Mi Hang Zhao C. Nash Xiaohan Jin Jiyang Gao Chen Sun Cordelia Schmid Nir Shavit Yuning Chai Drago Anguelov 22 52 0 28 Jun 2021
G-VAE, a Geometric Convolutional VAE for ProteinStructure Generation Hao Huang Boulbaba Ben Amor Xichan Lin Fan Zhu Yi Fang DRL 26 7 0 22 Jun 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
Evening the Score: Targeting SARS-CoV-2 Protease Inhibition in Graph Generative Models for Therapeutic Candidates Jenna A. Bilbrey Logan T. Ward Sutanay Choudhury Neeraj Kumar Ganesh Sivaraman 24 1 0 07 May 2021
Benchmarking Deep Graph Generative Models for Optimizing New Drug Molecules for COVID-19 Logan T. Ward Jenna A. Bilbrey Sutanay Choudhury Neeraj Kumar Ganesh Sivaraman GNN 27 3 0 09 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
Inductive Graph Embeddings through Locality Encodings Nurudin Alvarez-Gonzalez Andreas Kaltenbrunner Vicencc Gómez GNN 12 1 0 26 Sep 2020
A Systematic Survey on Deep Generative Models for Graph Generation Xiaojie Guo Liang Zhao MedIm 44 147 0 13 Jul 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
A Graph to Graphs Framework for Retrosynthesis Prediction Chence Shi Minkai Xu Hongyu Guo Ming Zhang Jian Tang 19 151 0 28 Mar 2020
Deep Multi-attributed Graph Translation with Node-Edge Co-evolution Xiaojie Guo Liang Zhao Cameron Nowzari S. Rafatirad Houman Homayoun Sai Manoj P D 45 27 0 22 Mar 2020
Hierarchical Generation of Molecular Graphs using Structural Motifs Wengong Jin Regina Barzilay Tommi Jaakkola 21 279 0 08 Feb 2020
FastGAE: Scalable Graph Autoencoders with Stochastic Subgraph Decoding Guillaume Salha-Galvan Romain Hennequin Jean-Baptiste Remy Manuel Moussallam Michalis Vazirgiannis GNN BDL 29 6 0 05 Feb 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
GraphGen: A Scalable Approach to Domain-agnostic Labeled Graph Generation Nikhil Goyal Harsh Jain Sayan Ranu 18 90 0 22 Jan 2020
Adversarial Attack on Community Detection by Hiding Individuals Jia Li Honglei Zhang Zhichao Han Yu Rong Hong Cheng Junzhou Huang AAML 25 87 0 22 Jan 2020
A Gentle Introduction to Deep Learning for Graphs D. Bacciu Federico Errica Alessio Micheli Marco Podda AI4CE GNN 51 277 0 29 Dec 2019
Graph-Preserving Grid Layout: A Simple Graph Drawing Method for Graph Classification using CNNs Yecheng Lyu Xinming Huang Ziming Zhang 29 0 0 26 Sep 2019
Symmetry-adapted generation of 3d point sets for the targeted discovery of molecules Niklas W. A. Gebauer M. Gastegger Kristof T. Schütt 35 201 0 02 Jun 2019
Self-Referencing Embedded Strings (SELFIES): A 100% robust molecular string representation Mario Krenn Florian Hase AkshatKumar Nigam Pascal Friederich Alán Aspuru-Guzik 13 70 0 31 May 2019
A Degeneracy Framework for Scalable Graph Autoencoders Guillaume Salha-Galvan Romain Hennequin Viet-Anh Tran Michalis Vazirgiannis GNN 29 36 0 23 Feb 2019
Learning Multimodal Graph-to-Graph Translation for Molecular Optimization Wengong Jin Kevin Kaichuang Yang Regina Barzilay Tommi Jaakkola 33 224 0 03 Dec 2018
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
MolGAN: An implicit generative model for small molecular graphs Nicola De Cao Thomas Kipf GNN GAN 35 906 0 30 May 2018
Conditional molecular design with deep generative models Seokho Kang Kyunghyun Cho BDL 175 183 0 30 Apr 2018
Graphite: Iterative Generative Modeling of Graphs Aditya Grover Aaron Zweig Stefano Ermon BDL 33 296 0 28 Mar 2018
Junction Tree Variational Autoencoder for Molecular Graph Generation Wengong Jin Regina Barzilay Tommi Jaakkola 224 1,340 0 12 Feb 2018
Constrained Bayesian Optimization for Automatic Chemical Design Ryan-Rhys Griffiths José Miguel Hernández-Lobato BDL 39 76 0 16 Sep 2017