MoFlow: An Invertible Flow Model for Generating Molecular Graphs

17 June 2020

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

34 / 34 papers shown

Title
Incorporating Inductive Biases to Energy-based Generative Models Yukun Li Li-Ping Liu 44 0 0 02 May 2025
Towards Efficient Molecular Property Optimization with Graph Energy Based Models Luca Miglior Lorenzo Simone Marco Podda Davide Bacciu AI4CE 67 0 0 17 Feb 2025
HOG-Diff: Higher-Order Guided Diffusion for Graph Generation Yiming Huang Tolga Birdal DiffM 76 0 0 06 Feb 2025
GraphXForm: Graph transformer for computer-aided molecular design Jonathan Pirnay Jan G. Rittig Alexander B. Wolf Martin Grohe Jakob Burger Alexander Mitsos D. G. Grimm AI4CE 49 1 0 03 Nov 2024
Parallel Backpropagation for Inverse of a Convolution with Application to Normalizing Flows Sandeep Nagar Girish Varma TPM 19 0 0 18 Oct 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 37 12 0 23 Jun 2024
Molecular Generative Adversarial Network with Multi-Property Optimization Huidong Tang Chen Li Sayaka Kamei Yoshihiro Yamanishi Yasuhiko Morimoto 22 0 0 29 Mar 2024
Genetic algorithms are strong baselines for molecule generation Austin Tripp José Miguel Hernández-Lobato 30 16 0 13 Oct 2023
A Comprehensive Survey on Deep Graph Representation Learning Wei Ju Zheng Fang Yiyang Gu Zequn Liu Qingqing Long ... Jingyang Yuan Yusheng Zhao Yifan Wang Xiao Luo Ming Zhang GNN AI4TS 25 141 0 11 Apr 2023
DiffBP: Generative Diffusion of 3D Molecules for Target Protein Binding Haitao Lin Yufei Huang Odin Zhang Siqi Ma Meng Liu X. Li Lirong Wu Shuiwang Ji Tingjun Hou Stan Z. Li DiffM 16 60 0 21 Nov 2022
NVDiff: Graph Generation through the Diffusion of Node Vectors Xiaohui Chen Yukun Li Aonan Zhang Liping Liu DiffM 15 21 0 19 Nov 2022
Fast Graph Generation via Spectral Diffusion Tianze Luo Zhanfeng Mo Sinno Jialin Pan DiffM 13 22 0 16 Nov 2022
Modular Flows: Differential Molecular Generation Yogesh Verma Samuel Kaski Markus Heinonen Vikas K. Garg 19 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 179 63 0 30 Sep 2022
State-specific protein-ligand complex structure prediction with a multi-scale deep generative model Zhuoran Qiao Weili Nie Arash Vahdat Thomas F. Miller Anima Anandkumar DiffM 31 84 0 30 Sep 2022
Probabilistic Generative Transformer Language models for Generative Design of Molecules Lai Wei Nihang Fu Yuqi Song Qian Wang Jianjun Hu AI4CE 26 11 0 20 Sep 2022
Improving Small Molecule Generation using Mutual Information Machine Daniel A. Reidenbach M. Livne Rajesh Ilango M. Gill Johnny Israeli 19 14 0 18 Aug 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 32 368 0 05 Aug 2022
Controllable Data Generation by Deep Learning: A Review Shiyu Wang Yuanqi Du Xiaojie Guo Bo Pan Zhaohui Qin Liang Zhao 29 28 0 19 Jul 2022
LIMO: Latent Inceptionism for Targeted Molecule Generation Peter Eckmann Kunyang Sun Bo-Lu Zhao Mudong Feng Michael K. Gilson Rose Yu BDL 29 44 0 17 Jun 2022
An Unpooling Layer for Graph Generation Yi Guo Dongmian Zou Gilad Lerman 10 2 0 04 Jun 2022
Conditional $β$ -VAE for De Novo Molecular Generation Ryan J. Richards A. Groener BDL DRL 22 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 19 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 29 67 0 13 Mar 2022
Score-based Generative Modeling of Graphs via the System of Stochastic Differential Equations Jaehyeong Jo Seul Lee Sung Ju Hwang DiffM 19 207 0 05 Feb 2022
FastFlows: Flow-Based Models for Molecular Graph Generation Nathan C. Frey V. Gadepally Bharath Ramsundar 14 12 0 28 Jan 2022
Molecular Graph Generation via Geometric Scattering Dhananjay Bhaskar Jackson D. Grady Michal Perlmutter Smita Krishnaswamy GNN 18 6 0 12 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 37 19 0 01 Oct 2021
Differentiable Scaffolding Tree for Molecular Optimization Tianfan Fu Wenhao Gao Cao Xiao Jacob Yasonik Connor W. Coley Jimeng Sun 20 74 0 22 Sep 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
MARS: Markov Molecular Sampling for Multi-objective Drug Discovery Yutong Xie Chence Shi Hao Zhou Yuwei Yang Weinan Zhang Yong Yu Lei Li 19 138 0 18 Mar 2021
GraphDF: A Discrete Flow Model for Molecular Graph Generation Youzhi Luo Keqiang Yan Shuiwang Ji DRL 171 187 0 01 Feb 2021
Graph Convolutional Policy Network for Goal-Directed Molecular Graph Generation Jiaxuan You Bowen Liu Rex Ying Vijay S. Pande J. Leskovec GNN 189 885 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