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GraphDF: A Discrete Flow Model for Molecular Graph Generation

International Conference on Machine Learning (ICML), 2021

1 February 2021

Papers citing "GraphDF: A Discrete Flow Model for Molecular Graph Generation"

50 / 139 papers shown

Title
Graph VQ-Transformer (GVT): Fast and Accurate Molecular Generation via High-Fidelity Discrete Latents Haozhuo Zheng Cheng Wang Yang Liu 8 0 0 02 Dec 2025
PISA: Prioritized Invariant Subgraph Aggregation Ali Ghasemi F. Wani Maria Sofia Bucarelli Fabrizio Silvestri OOD 80 0 0 27 Nov 2025
BadGraph: A Backdoor Attack Against Latent Diffusion Model for Text-Guided Graph Generation Liang Ye Shengqin Chen Jiazhu Dai DiffM 117 0 0 23 Oct 2025
Towards Unsupervised Open-Set Graph Domain Adaptation via Dual Reprogramming Zhen Zhang Bingsheng He OOD 152 0 0 21 Oct 2025
Controllable Graph Generation with Diffusion Models via Inference-Time Tree Search Guidance Jiachi Zhao Zehong Wang Yamei Liao Chuxu Zhang Yanfang Ye 128 0 0 12 Oct 2025
Hierarchical Bayesian Flow Networks for Molecular Graph Generation Yida Xiong Jiameng Chen Kun Li Hongzhi Zhang Xiantao Cai Wenbin Hu 137 0 0 11 Oct 2025
Toward a Unified Geometry Understanding: Riemannian Diffusion Framework for Graph Generation and Prediction Y. Gao Xingcheng Fu Qingyun Sun Jianxin Li Xianxian Li DiffM 184 0 0 06 Oct 2025
Graph Generation with Spectral Geodesic Flow Matching Xikun Huang Tianyu Ruan Chihao Zhang Shihua Zhang 147 0 0 02 Oct 2025
How to Make Large Language Models Generate 100% Valid Molecules? Wen Tao Jing Tang Alvin Chan Bryan Hooi Baolong Bi Nanyun Peng Yuansheng Liu Yiwei Wang 76 2 0 27 Sep 2025
Cognitive Structure Generation: From Educational Priors to Policy Optimization Hengnian Gu Zhifu Chen Yuxin Chen Jin Peng Zhou Dongdai Zhou DiffM 100 0 0 18 Aug 2025
IBEX: Information-Bottleneck-EXplored Coarse-to-Fine Molecular Generation under Limited Data Dong Xu Zhangfan Yang Jenna Xinyi Yao Shuangbao Song Zexuan Zhu Junkai Ji 100 0 0 14 Aug 2025
Sparse Probabilistic Graph Circuits Martin Rektoris Milan Papez Václav Smídl Tomás Pevný TPM 185 0 0 11 Aug 2025
MolSnap: Snap-Fast Molecular Generation with Latent Variational Mean Flow Md Atik Ahamed Qiang Ye Q. Cheng BDL 108 1 0 07 Aug 2025
Beyond Interactions: Node-Level Graph Generation for Knowledge-Free Augmentation in Recommender Systems Zhaoyan Wang Hyunjun Ahn In-Young Ko 100 0 0 28 Jul 2025
Controlled Generation with Equivariant Variational Flow Matching Floor Eijkelboom Heiko Zimmermann Sharvaree P. Vadgama Erik J. Bekkers Max Welling C. A. Naesseth Jan-Willem van de Meent BDL 281 4 0 23 Jun 2025
Generating Directed Graphs with Dual Attention and Asymmetric Encoding Alba Carballo-Castro Manuel Madeira Yiming Qin D. Thanou Pascal Frossard 290 0 0 19 Jun 2025
GGBall: Graph Generative Model on Poincaré Ball Tianci Bu Chuanrui Wang Hao Ma Haoren Zheng Xin Lu Tailin Wu 206 0 0 08 Jun 2025
Materials Generation in the Era of Artificial Intelligence: A Comprehensive Survey Zhixun Li Bin Cao Rui Jiao Shu Wu Ding Wang ... Sihan Yang Yu Rong Liang Wang Tong-yi Zhang Jeffrey Xu Yu 3DV AI4CE 292 7 0 22 May 2025
Learning Flexible Forward Trajectories for Masked Molecular Diffusion Hyunjin Seo Taewon Kim Sihyun Yu SungSoo Ahn DiffM AI4CE 535 0 0 22 May 2025
Unveiling and Steering Connectome Organization with Interpretable Latent Variables Yubin Li Xingyu Liu Guozhang Chen 363 0 0 19 May 2025
Heterophily-informed Message Passing Haishan Wang Arno Solin Vikas Garg 385 0 0 28 Apr 2025
DMol: A Highly Efficient and Chemical Motif-Preserving Molecule Generation Platform Peizhi Niu Yu-Hsiang Wang Vishal Rana Chetan Rupakheti Abhishek Pandey O. Milenkovic 552 1 0 08 Apr 2025
Diffusion-Free Graph Generation with Next-Scale Prediction Samuel Belkadi Steve Hong Marian Chen M. Cretu Charles Harris Pietro Liò DiffM 224 0 0 30 Mar 2025
Simple and Critical Iterative Denoising: A Recasting of Discrete Diffusion in Graph Generation Yoann Boget DiffM 329 0 0 27 Mar 2025
Graph Generative Models Evaluation with Masked AutoencoderPacific-Asia Conference on Knowledge Discovery and Data Mining (PAKDD), 2025 Chengen Wang Murat Kantarcioglu 208 0 0 17 Mar 2025
Probabilistic Graph Circuits: Deep Generative Models for Tractable Probabilistic Inference over GraphsConference on Uncertainty in Artificial Intelligence (UAI), 2025 Milan Papez Martin Rektoris Václav Smídl Tomás Pevný TPM 319 1 0 15 Mar 2025
Pretraining Generative Flow Networks with Inexpensive Rewards for Molecular Graph Generation Mohit Pandey G. Subbaraj Artem Cherkasov Martin Ester Emmanuel Bengio AI4CE 449 3 0 08 Mar 2025
Backdoor Attacks on Discrete Graph Diffusion Models Jiawen Wang Samin Karim Yuan Hong Binghui Wang DiffM 417 1 0 08 Mar 2025
NExT-Mol: 3D Diffusion Meets 1D Language Modeling for 3D Molecule GenerationInternational Conference on Learning Representations (ICLR), 2025 Zhiyuan Liu Yanchen Luo Han Huang Enzhi Zhang Changhao Nai Cunchun Li Yaorui Shi Xiang Wang Kenji Kawaguchi Tat-Seng Chua 428 17 0 18 Feb 2025
Towards Efficient Molecular Property Optimization with Graph Energy Based Models Luca Miglior Lorenzo Simone Marco Podda Davide Bacciu AI4CE 167 1 0 17 Feb 2025
HOG-Diff: Higher-Order Guided Diffusion for Graph Generation Yiming Huang Tolga Birdal DiffM 364 4 0 06 Feb 2025
Graph Generative Pre-trained Transformer Xiaohui Chen Yinkai Wang Jiaxing He Yuanqi Du S. Hassoun Xiaolin Xu Tianpeng Liu 416 7 0 02 Jan 2025
TreeFormer: Single-view Plant Skeleton Estimation via Tree-constrained Graph GenerationIEEE Workshop/Winter Conference on Applications of Computer Vision (WACV), 2024 Xinpeng Liu Hiroaki Santo Yosuke Toda Fumio Okura 311 2 0 25 Nov 2024
Hybrid Generative AI for De Novo Design of Co-Crystals with Enhanced TabletabilityNeural Information Processing Systems (NeurIPS), 2024 Nina Gubina Andrei Dmitrenko Gleb Solovev Lyubov Yamshchikova Oleg Petrov Ivan Lebedev N. Serov Grigorii Kirgizov Nikolay Nikitin Vladimir Vinogradov 139 1 0 22 Oct 2024
MING: A Functional Approach to Learning Molecular Generative ModelsInternational Conference on Artificial Intelligence and Statistics (AISTATS), 2024 Van Khoa Nguyen Maciej Falkiewicz Giangiacomo Mercatali Alexandros Kalousis DiffM AI4CE 183 0 0 16 Oct 2024
MF-LAL: Drug Compound Generation Using Multi-Fidelity Latent Space Active Learning Peter Eckmann D. Wu G. Heinzelmann Michael K. Gilson Rose Yu AI4CE 258 0 0 15 Oct 2024
Text-guided Diffusion Model for 3D Molecule Generation Yanchen Luo Cunchun Li Changhao Nai Zhiyuan Liu Jiancan Wu An Zhang Wenjie Du Xiang Wang 183 10 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 175 2 0 03 Oct 2024
Quantum-inspired Reinforcement Learning for Synthesizable Drug Design Dannong Wang Jintai Chen Zhiding Liang Tianfan Fu Xiao-Yang Liu 174 5 0 13 Sep 2024
IFH: a Diffusion Framework for Flexible Design of Graph Generative ModelsEuropean Conference on Artificial Intelligence (ECAI), 2024 Samuel Cognolato A. Sperduti Luciano Serafini DiffM 179 0 0 23 Aug 2024
GraphSPNs: Sum-Product Networks Benefit From Canonical Orderings Milan Papež Martin Rektoris Václav Šmídl Tomáš Pevný TPM 289 2 0 18 Aug 2024
What Ails Generative Structure-based Drug Design: Expressivity is Too Little or Too Much?International Conference on Artificial Intelligence and Statistics (AISTATS), 2024 Rafał Karczewski Samuel Kaski Markus Heinonen Vikas Garg 289 0 0 12 Aug 2024
Any-Property-Conditional Molecule Generation with Self-Criticism using Spanning Trees Alexia Jolicoeur-Martineau A. Baratin Kisoo Kwon Boris Knyazev Yan Zhang 290 3 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 202 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 200 2 0 02 Jul 2024
Generative Modelling of Structurally Constrained Graphs Manuel Madeira Clément Vignac D. Thanou Pascal Frossard DiffM 201 9 0 25 Jun 2024
Advancing Graph Generation through Beta Diffusion Yilin He Xinyang Liu Bo Chen Mingyuan Zhou DiffM 168 3 0 13 Jun 2024
Large Generative Graph Models Yu Wang Ryan Rossi Namyong Park Huiyuan Chen Nesreen K. Ahmed Puja Trivedi Franck Dernoncourt Danai Koutra Hanyu Wang AI4CE 252 6 0 07 Jun 2024
$Diffusion Models in $\textit{De Novo}$ Drug Design$ Diffusion Models in $\textit{De Novo}$ Drug DesignJournal of Chemical Information and Modeling (JCIM), 2024 Amira Alakhdar Barnabas Poczos Newell Washburn MedIm 175 53 0 07 Jun 2024
Variational Flow Matching for Graph GenerationNeural Information Processing Systems (NeurIPS), 2024 Floor Eijkelboom Grigory Bartosh C. A. Naesseth Max Welling Jan-Willem van de Meent 378 35 0 07 Jun 2024