MoFlow: An Invertible Flow Model for Generating Molecular Graphs

17 June 2020

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

50 / 139 papers shown

Title
Empirical Evidence for the Fragment level Understanding on Drug Molecular Structure of LLMs Xiuyuan Hu Guoqing Liu Yang Zhao Hao Zhang 30 1 0 15 Jan 2024
Equivariant Flow Matching with Hybrid Probability Transport Yuxuan Song Jingjing Gong Minkai Xu Ziyao Cao Yanyan Lan Stefano Ermon Hao Zhou Wei-Ying Ma DiffM 33 45 0 12 Dec 2023
Large Language Models on Graphs: A Comprehensive Survey Bowen Jin Gang Liu Chi Han Meng Jiang Heng Ji Jiawei Han AI4CE 31 137 0 05 Dec 2023
A Simple and Scalable Representation for Graph Generation Yunhui Jang Seul Lee Sungsoo Ahn 21 4 0 04 Dec 2023
BrainNetDiff: Generative AI Empowers Brain Network Generation via Multimodal Diffusion Model Yongcheng Zong Shuqiang Wang MedIm DiffM 25 0 0 09 Nov 2023
Genetic algorithms are strong baselines for molecule generation Austin Tripp José Miguel Hernández-Lobato 43 16 0 13 Oct 2023
Kernel-Elastic Autoencoder for Molecular Design Haote Li Yu Shee B. Allen F. Maschietto Victor S. Batista 21 5 0 12 Oct 2023
Diffusing on Two Levels and Optimizing for Multiple Properties: A Novel Approach to Generating Molecules with Desirable Properties Siyuan Guo Jihong Guan Shuigeng Zhou 38 3 0 05 Oct 2023
Extracting Molecular Properties from Natural Language with Multimodal Contrastive Learning Romain Lacombe Andrew Gaut Jeff He D. Lüdeke Kateryna Pistunova 25 2 0 22 Jul 2023
Autoregressive Diffusion Model for Graph Generation Lingkai Kong Jiaming Cui Haotian Sun Yuchen Zhuang B. Prakash Chao Zhang DiffM 28 65 0 17 Jul 2023
DiffDTM: A conditional structure-free framework for bioactive molecules generation targeted for dual proteins Lei Huang Zheng Yuan Huihui Yan Rong Sheng Linjing Liu ... Nanjun Chen Fei Huang Songfang Huang Ka-Chun Wong Yaoyun Zhang 20 0 0 24 Jun 2023
Symmetry-Informed Geometric Representation for Molecules, Proteins, and Crystalline Materials Shengchao Liu Weitao Du Yanjing Li Zhuoxinran Li Zhiling Zheng ... Anima Anandkumar C. Borgs J. Chayes Hongyu Guo Jian Tang AI4CE 33 20 0 15 Jun 2023
Discrete Graph Auto-Encoder Yoann Boget Magda Gregorova Alexandros Kalousis 18 4 0 13 Jun 2023
Hyperbolic Graph Diffusion Model Lingfeng Wen Xuan Tang Mingjie Ouyang Xiangxiang Shen Jian Yang Daxin Zhu Mingsong Chen Xian Wei 37 2 0 13 Jun 2023
Molecule Design by Latent Space Energy-Based Modeling and Gradual Distribution Shifting Deqian Kong Bo Pang Tian Han Ying Nian Wu DiffM 35 7 0 09 Jun 2023
Graph Generation with $K^2$ -trees Yunhui Jang Dongwoo Kim Sungsoo Ahn 40 2 0 30 May 2023
MAGNet: Motif-Agnostic Generation of Molecules from Shapes Leon Hetzel Johanna Sommer Bastian Alexander Rieck Fabian J. Theis Stephan Günnemann 23 6 0 30 May 2023
Learning Joint 2D & 3D Diffusion Models for Complete Molecule Generation Han Huang Leilei Sun Bowen Du Weifeng Lv DiffM 24 16 0 21 May 2023
RGCVAE: Relational Graph Conditioned Variational Autoencoder for Molecule Design Davide Rigoni Nicoló Navarin A. Sperduti BDL 28 1 0 19 May 2023
MolHF: A Hierarchical Normalizing Flow for Molecular Graph Generation Yiheng Zhu Zhenqiu Ouyang Ben Liao Jialun Wu YiXuan Wu Chang-Yu Hsieh Tingjun Hou Jian Wu AI4CE 24 5 0 15 May 2023
Efficient and Degree-Guided Graph Generation via Discrete Diffusion Modeling Xiaohui Chen Jiaxing He Xuhong Han Liping Liu DiffM 30 47 0 06 May 2023
Geometric Latent Diffusion Models for 3D Molecule Generation Minkai Xu Alexander Powers R. Dror Stefano Ermon J. Leskovec DiffM AI4CE 55 135 0 02 May 2023
An Equivariant Generative Framework for Molecular Graph-Structure Co-Design Zaixin Zhang Qi Liu Cheekong Lee Chang-Yu Hsieh Enhong Chen 19 18 0 12 Apr 2023
Modeling and design of heterogeneous hierarchical bioinspired spider web structures using generative deep learning and additive manufacturing Wei Lu Nicolas A. Lee Markus J. Buehler AI4CE 18 1 0 11 Apr 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 51 141 0 11 Apr 2023
The power of motifs as inductive bias for learning molecular distributions Johanna Sommer Leon Hetzel David Lüdke Fabian J. Theis Stephan Günnemann 25 5 0 04 Apr 2023
A Survey on Graph Diffusion Models: Generative AI in Science for Molecule, Protein and Material Mengchun Zhang Maryam Qamar Taegoo Kang Yuna Jung Chenshuang Zhang Sung-Ho Bae Chaoning Zhang DiffM MedIm 36 44 0 04 Apr 2023
Temporal Graph Neural Networks for Irregular Data Joel Oskarsson Per Sidén Fredrik Lindsten AI4TS 23 11 0 16 Feb 2023
Graph Generation with Diffusion Mixture Jaehyeong Jo Dongki Kim Sung Ju Hwang DiffM 29 19 0 07 Feb 2023
MTP-GO: Graph-Based Probabilistic Multi-Agent Trajectory Prediction with Neural ODEs Theodor Westny Joel Oskarsson Björn Olofsson Erik Frisk 35 31 0 01 Feb 2023
Harmonizing Flows: Unsupervised MR harmonization based on normalizing flows Farzad Beizaee Christian Desrosiers Gregory A. Lodygensky Jose Dolz MedIm 14 6 0 27 Jan 2023
Domain-Agnostic Molecular Generation with Chemical Feedback Yin Fang Ningyu Zhang Zhuo Chen Lingbing Guo Xiaohui Fan Huajun Chen 36 11 0 26 Jan 2023
Conditional Diffusion Based on Discrete Graph Structures for Molecular Graph Generation Han Huang Leilei Sun Bowen Du Weifeng Lv 45 40 0 01 Jan 2023
GraphGDP: Generative Diffusion Processes for Permutation Invariant Graph Generation Han Huang Leilei Sun Bowen Du Yanjie Fu Weifeng Lv DiffM 32 42 0 04 Dec 2022
Reinforced Genetic Algorithm for Structure-based Drug Design Tianfan Fu Wenhao Gao Connor W. Coley Jimeng Sun 30 51 0 28 Nov 2022
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 26 60 0 21 Nov 2022
NVDiff: Graph Generation through the Diffusion of Node Vectors Xiaohui Chen Yukun Li Aonan Zhang Liping Liu DiffM 20 21 0 19 Nov 2022
Fast Graph Generation via Spectral Diffusion Tianze Luo Zhanfeng Mo Sinno Jialin Pan DiffM 13 23 0 16 Nov 2022
Modular Flows: Differential Molecular Generation Yogesh Verma Samuel Kaski Markus Heinonen Vikas K. Garg 29 14 0 12 Oct 2022
How Image Generation Helps Visible-to-Infrared Person Re-Identification? Honghu Pan Yongyong Chen Yunqing He Xin Li Zhenyu He 12 2 0 04 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 64 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 33 84 0 30 Sep 2022
MARS: A Motif-based Autoregressive Model for Retrosynthesis Prediction Jiahan Liu Chao-chao Yan Yang Yu Chan Lu Junzhou Huang Le Ou-Yang P. Zhao 43 13 0 27 Sep 2022
Probabilistic Generative Transformer Language models for Generative Design of Molecules Lai Wei Nihang Fu Yuqi Song Qian Wang Jianjun Hu AI4CE 33 11 0 20 Sep 2022
MDM: Molecular Diffusion Model for 3D Molecule Generation Lei Huang Hengtong Zhang Tingyang Xu Ka-Chun Wong DiffM 20 81 0 13 Sep 2022
Graph Neural Networks for Molecules Yuyang Wang Zijie Li A. Farimani GNN AI4CE 45 20 0 12 Sep 2022
A Molecular Multimodal Foundation Model Associating Molecule Graphs with Natural Language Bing-Huang Su Dazhao Du Zhao-Qing Yang Yujie Zhou Jiangmeng Li Anyi Rao Haoran Sun Zhiwu Lu Ji-Rong Wen 44 107 0 12 Sep 2022
Large-Scale Auto-Regressive Modeling Of Street Networks Michael Birsak Tom Kelly W. Para Peter Wonka GNN AI4TS 9 5 0 01 Sep 2022
Improving Small Molecule Generation using Mutual Information Machine Daniel A. Reidenbach M. Livne Rajesh Ilango M. Gill Johnny Israeli 28 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 50 373 0 05 Aug 2022