MolecularRNN: Generating realistic molecular graphs with optimized properties

31 May 2019

Junier Oliva

Papers citing "MolecularRNN: Generating realistic molecular graphs with optimized properties"

39 / 39 papers shown

Title
GIN-Graph: A Generative Interpretation Network for Model-Level Explanation of Graph Neural Networks Xiao Yue Guangzhi Qu Lige Gan GAN FAtt AI4CE 63 0 0 08 Mar 2025
NExT-Mol: 3D Diffusion Meets 1D Language Modeling for 3D Molecule Generation Zhiyuan Liu Yanchen Luo Han Huang Enzhi Zhang Sihang Li Fan Zhang Yaorui Shi X. Wang Kenji Kawaguchi Tat-Seng Chua 100 3 0 18 Feb 2025
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
Overcoming Order in Autoregressive Graph Generation Edo Cohen-Karlik Eyal Rozenberg Daniel Freedman 34 1 0 04 Feb 2024
Genetic algorithms are strong baselines for molecule generation Austin Tripp José Miguel Hernández-Lobato 40 16 0 13 Oct 2023
GrannGAN: Graph annotation generative adversarial networks Yoann Boget Magda Gregorova Alexandros Kalousis GAN 15 0 0 01 Dec 2022
An efficient graph generative model for navigating ultra-large combinatorial synthesis libraries Aryan Pedawi P. Gniewek Chao-Ling Chang Brandon M. Anderson H. V. D. Bedem 31 5 0 19 Oct 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 187 63 0 30 Sep 2022
Towards A Unified Policy Abstraction Theory and Representation Learning Approach in Markov Decision Processes M. Zhang Hongyao Tang Jianye Hao Yan Zheng OffRL 28 0 0 16 Sep 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
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 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
Interpretable Molecular Graph Generation via Monotonic Constraints Yuanqi Du Xiaojie Guo Amarda Shehu Liang Zhao 63 19 0 28 Feb 2022
MGCVAE: Multi-objective Inverse Design via Molecular Graph Conditional Variational Autoencoder Myeong-Sung Lee K. Min 33 41 0 14 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
GraphGen-Redux: a Fast and Lightweight Recurrent Model for labeled Graph Generation Marco Podda D. Bacciu BDL 25 9 0 18 Jul 2021
Molecule Generation by Principal Subgraph Mining and Assembling Xiangzhe Kong Wenbing Huang Zhixing Tan Yang Liu GNN 21 45 0 29 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 24 306 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 29 51 0 07 Jun 2021
Graph2Graph Learning with Conditional Autoregressive Models Guan Wang F. Lauze Aasa Feragen CML GNN AI4CE 30 2 0 06 Jun 2021
MARS: Markov Molecular Sampling for Multi-objective Drug Discovery Yutong Xie Chence Shi Hao Zhou Yuwei Yang Weinan Zhang Yong Yu Lei Li 24 138 0 18 Mar 2021
GraphDF: A Discrete Flow Model for Molecular Graph Generation Youzhi Luo Keqiang Yan Shuiwang Ji DRL 185 187 0 01 Feb 2021
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-Yue Wang BDL 16 280 0 17 Jun 2020
Categorical Normalizing Flows via Continuous Transformations Phillip Lippe E. Gavves BDL 18 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 38 1,586 0 15 Jun 2020
A Graph to Graphs Framework for Retrosynthesis Prediction Chence Shi Minkai Xu Hongyu Guo Ming Zhang Jian Tang 16 151 0 28 Mar 2020
GraphAF: a Flow-based Autoregressive Model for Molecular Graph Generation Chence Shi Minkai Xu Zhaocheng Zhu Weinan Zhang Ming Zhang Jian Tang 46 425 0 26 Jan 2020
GraphGen: A Scalable Approach to Domain-agnostic Labeled Graph Generation Nikhil Goyal Harsh Jain Sayan Ranu 12 90 0 22 Jan 2020
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 194 633 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 203 885 0 07 Jun 2018
Junction Tree Variational Autoencoder for Molecular Graph Generation Wengong Jin Regina Barzilay Tommi Jaakkola 224 1,338 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