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
Incorporating Inductive Biases to Energy-based Generative Models Yukun Li Li-Ping Liu 52 0 0 02 May 2025
Heterophily-informed Message Passing Haishan Wang Arno Solin Vikas K. Garg 27 0 0 28 Apr 2025
DMol: A Schedule-Driven Diffusion Model for Highly Efficient and Versatile Molecule Generation Peizhi Niu Yu-Hsiang Wang Vishal Rana Chetan Rupakheti Abhishek Pandey O. Milenkovic 30 0 0 08 Apr 2025
Critical Iterative Denoising: A Discrete Generative Model Applied to Graphs Yoann Boget Alexandros Kalousis DiffM 58 0 0 27 Mar 2025
A Reinforcement Learning-Driven Transformer GAN for Molecular Generation Chen Li Huidong Tang Ye Zhu Yoshihiro Yamanishi AI4CE 41 0 0 17 Mar 2025
Probabilistic Graph Circuits: Deep Generative Models for Tractable Probabilistic Inference over Graphs Milan Papez Martin Rektoris Václav Smídl Tomás Pevný TPM 78 0 0 15 Mar 2025
Backdoor Attacks on Discrete Graph Diffusion Models Jiawen Wang Samin Karim Yuan Hong Binghui Wang DiffM 68 0 0 08 Mar 2025
Auto-encoding Molecules: Graph-Matching Capabilities Matter Magnus Cunow Gerrit Großmann GNN 40 0 0 01 Mar 2025
Towards Efficient Molecular Property Optimization with Graph Energy Based Models Luca Miglior Lorenzo Simone Marco Podda Davide Bacciu AI4CE 71 0 0 17 Feb 2025
HOG-Diff: Higher-Order Guided Diffusion for Graph Generation Yiming Huang Tolga Birdal DiffM 78 0 0 06 Feb 2025
Graph Generative Pre-trained Transformer Xiaohui Chen Yinkai Wang Jiaxing He Yuanqi Du S. Hassoun Xiaolin Xu Li Liu 43 1 0 03 Jan 2025
LMDM:Latent Molecular Diffusion Model For 3D Molecule Generation Xiang Chen DiffM 76 0 0 05 Dec 2024
TreeFormer: Single-view Plant Skeleton Estimation via Tree-constrained Graph Generation Xinpeng Liu Hiroaki Santo Yosuke Toda Fumio Okura 66 0 0 25 Nov 2024
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 53 1 0 03 Nov 2024
Mitigating Graph Covariate Shift via Score-based Out-of-distribution Augmentation Bohan Wang Yurui Chang Lu Lin OODD OOD 37 0 0 23 Oct 2024
Parallel Backpropagation for Inverse of a Convolution with Application to Normalizing Flows Sandeep Nagar Girish Varma TPM 26 0 0 18 Oct 2024
Text-Guided Multi-Property Molecular Optimization with a Diffusion Language Model Yida Xiong Kun Li Weiwei Liu Jia Wu Bo Du Shirui Pan Wenbin Hu 25 1 0 17 Oct 2024
Molecular Dynamics and Machine Learning Unlock Possibilities in Beauty Design -- A Perspective Yuzhi Xu Haowei Ni Qinhui Gao Chia-Hua Chang Yanran Huo ... Yike Zhang Radu Grovu Min He John Z. H. Zhang Yuanqing Wang AI4CE 29 0 0 08 Oct 2024
GraphCroc: Cross-Correlation Autoencoder for Graph Structural Reconstruction Shijin Duan Ruyi Ding Jiaxing He A. A. Ding Yunsi Fei Xiaolin Xu 29 0 0 04 Oct 2024
Text-guided Diffusion Model for 3D Molecule Generation Yanchen Luo Fan Zhang Sihang Li Zhiyuan Liu Jiancan Wu An Zhang Wenjie Du Xiang Wang 33 6 0 04 Oct 2024
G2T-LLM: Graph-to-Tree Text Encoding for Molecule Generation with Fine-Tuned Large Language Models Zhaoning Yu Xiangyang Xu Hongyang Gao 33 2 0 03 Oct 2024
On the design space between molecular mechanics and machine learning force fields Yuanqing Wang Kenichiro Takaba Michael S. Chen Marcus Wieder Yuzhi Xu ... Kyunghyun Cho Joe G. Greener Peter K. Eastman Stefano Martiniani M. Tuckerman AI4CE 42 4 0 03 Sep 2024
IFH: a Diffusion Framework for Flexible Design of Graph Generative Models Samuel Cognolato A. Sperduti Luciano Serafini DiffM 43 0 0 23 Aug 2024
Instruction-Based Molecular Graph Generation with Unified Text-Graph Diffusion Model Yuran Xiang Haiteng Zhao Chang Ma Zhi-Hong Deng 26 0 0 19 Aug 2024
GraphSPNs: Sum-Product Networks Benefit From Canonical Orderings Milan Papež Martin Rektoris Václav Šmídl Tomáš Pevný TPM 60 0 0 18 Aug 2024
What Ails Generative Structure-based Drug Design: Expressivity is Too Little or Too Much? Rafał Karczewski Samuel Kaski Markus Heinonen Vikas K. Garg 33 0 0 12 Aug 2024
Harmonizing Flows: Leveraging normalizing flows for unsupervised and source-free MRI harmonization Farzad Beizaee Gregory A. Lodygensky Chris L Adamson Deanne K. Thompson Jeanie L. Y. Cheong Peter J. Anderso Christian Desrosiers Jose Dolz 36 1 0 22 Jul 2024
Any-Property-Conditional Molecule Generation with Self-Criticism using Spanning Trees Alexia Jolicoeur-Martineau A. Baratin Kisoo Kwon Boris Knyazev Yan Zhang 40 1 0 12 Jul 2024
Generative Model for Small Molecules with Latent Space RL Fine-Tuning to Protein Targets Ulrich A. Mbou Sob Qiulin Li Miguel Arbesú Oliver E. Bent Andries P. Smit Arnu Pretorius 39 1 0 02 Jul 2024
Leveraging Latent Evolutionary Optimization for Targeted Molecule Generation Siddartha Reddy N Sai Prakash MV V. Varun Vishal Vaddina Saisubramaniam Gopalakrishnan 59 0 0 02 Jul 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
AntibodyFlow: Normalizing Flow Model for Designing Antibody Complementarity-Determining Regions Bohao Xu Y Samuel Wang Wenyu Chen Shimin Shan OOD 23 0 0 19 Jun 2024
Advancing Graph Generation through Beta Diffusion Yilin He Xinyang Liu Bo Chen Mingyuan Zhou DiffM 31 0 0 13 Jun 2024
Large Generative Graph Models Yu Wang Ryan A. Rossi Namyong Park Huiyuan Chen Nesreen K. Ahmed Puja Trivedi Franck Dernoncourt Danai Koutra Tyler Derr AI4CE 33 3 0 07 Jun 2024
Variational Flow Matching for Graph Generation Floor Eijkelboom Grigory Bartosh C. A. Naesseth Max Welling Jan-Willem van de Meent 31 10 0 07 Jun 2024
$Diffusion Models in $\textit{De Novo}$ Drug Design$ Diffusion Models in $\textit{De Novo}$ Drug Design Amira Alakhdar Barnabás Póczos Newell Washburn MedIm 38 13 0 07 Jun 2024
Data-Efficient Molecular Generation with Hierarchical Textual Inversion Seojin Kim Jaehyun Nam Sihyun Yu Younghoon Shin Jinwoo Shin 40 2 0 05 May 2024
SynFlowNet: Design of Diverse and Novel Molecules with Synthesis Constraints M. Cretu Charles Harris Julien Roy Emmanuel Bengio Pietro Lió Bruno Correia Julien Roy Emmanuel Bengio Pietro Liò 37 1 0 02 May 2024
Deep Lead Optimization: Leveraging Generative AI for Structural Modification Odin Zhang Haitao Lin Hui Zhang Huifeng Zhao Yufei Huang Yuansheng Huang Dejun Jiang Chang-Yu Hsieh P. Pan Tingjun Hou 41 5 0 30 Apr 2024
Molecular Generative Adversarial Network with Multi-Property Optimization Huidong Tang Chen Li Sayaka Kamei Yoshihiro Yamanishi Yasuhiko Morimoto 42 0 0 29 Mar 2024
GLAD: Improving Latent Graph Generative Modeling with Simple Quantization Van Khoa Nguyen Yoann Boget Frantzeska Lavda Alexandros Kalousis 31 2 0 25 Mar 2024
Exploring the Potential of Large Language Models in Graph Generation Yang Yao Xin Wang Zeyang Zhang Yi Qin Ziwei Zhang Xu Chu Yuekui Yang Wenwu Zhu Hong-yan Mei 43 11 0 21 Mar 2024
Instruction Multi-Constraint Molecular Generation Using a Teacher-Student Large Language Model Peng Zhou Jianmin Wang Chunyan Li Zixu Wang Yiping Liu ... Xibao Cai Houtim Lai Wei Liu Longyue Wang Xiangxiang Zeng 16 0 0 20 Mar 2024
3M-Diffusion: Latent Multi-Modal Diffusion for Text-Guided Generation of Molecular Graphs Huaisheng Zhu Teng Xiao V. Honavar DiffM 37 1 0 11 Mar 2024
Neural Graph Generator: Feature-Conditioned Graph Generation using Latent Diffusion Models Iakovos Evdaimon Giannis Nikolentzos Michail Chatzianastasis Hadi Abdine Michalis Vazirgiannis DiffM 32 4 0 03 Mar 2024
GraphRCG: Self-Conditioned Graph Generation Song Wang Zhen Tan Xinyu Zhao Tianlong Chen Huan Liu Wenlin Yao 47 0 0 02 Mar 2024
Quantum Computing-Enhanced Algorithm Unveils Novel Inhibitors for KRAS Mohammad Ghazi Vakili Christoph Gorgulla AkshatKumar Nigam Dmitry Bezrukov Daniel Varoli ... Feng Ren Yudong Cao Igor Štagljar Alán Aspuru-Guzik Alex Zhavoronkov 37 6 0 13 Feb 2024
A Graph is Worth $K$ Words: Euclideanizing Graph using Pure Transformer Zhangyang Gao Daize Dong Cheng Tan Jun-Xiong Xia Bozhen Hu Stan Z. Li 46 6 0 04 Feb 2024
Overcoming Order in Autoregressive Graph Generation Edo Cohen-Karlik Eyal Rozenberg Daniel Freedman 34 1 0 04 Feb 2024
Diffusion-based Graph Generative Methods Hongyang Chen Can Xu Lingyu Zheng Qiang Zhang Xuemin Lin DiffM MedIm 29 0 0 28 Jan 2024