GraphDF: A Discrete Flow Model for Molecular Graph Generation

1 February 2021

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

50 / 122 papers shown

Title
Heterophily-informed Message Passing Haishan Wang Arno Solin Vikas K. Garg 27 0 0 28 Apr 2025
Unified Molecule Generation and Property Prediction Adam Izdebski Jan Olszewski Pankhil Gawade Krzysztof Koras Serra Korkmaz Valentin Rauscher Jakub M. Tomczak E. Szczurek 31 0 0 23 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 28 0 0 08 Apr 2025
Make Autoregressive Great Again: Diffusion-Free Graph Generation with Next-Scale Prediction Samuel Belkadi Steve Hong Marian Chen DiffM 47 0 0 30 Mar 2025
Critical Iterative Denoising: A Discrete Generative Model Applied to Graphs Yoann Boget Alexandros Kalousis DiffM 58 0 0 27 Mar 2025
Graph Generative Models Evaluation with Masked Autoencoder Chengen Wang Murat Kantarcioglu 51 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 63 0 0 08 Mar 2025
Pretraining Generative Flow Networks with Inexpensive Rewards for Molecular Graph Generation Mohit Pandey G. Subbaraj Artem Cherkasov Martin Ester Emmanuel Bengio AI4CE 74 1 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 Junfeng Fang Yaorui Shi X. Wang Kenji Kawaguchi Tat-Seng Chua 100 3 0 18 Feb 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
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
Hybrid Generative AI for De Novo Design of Co-Crystals with Enhanced Tabletability Nina Gubina Andrei Dmitrenko Gleb Solovev Lyubov Yamshchikova Oleg Petrov Ivan Lebedev N. Serov Grigorii Kirgizov Nikolay Nikitin Vladimir Vinogradov 23 0 0 22 Oct 2024
MING: A Functional Approach to Learning Molecular Generative Models Van Khoa Nguyen Maciej Falkiewicz Giangiacomo Mercatali Alexandros Kalousis DiffM AI4CE 21 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 40 0 0 15 Oct 2024
Text-guided Diffusion Model for 3D Molecule Generation Yanchen Luo Junfeng Fang Sihang Li Zhiyuan Liu Jiancan Wu An Zhang Wenjie Du Xiang Wang 31 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 28 2 0 03 Oct 2024
Quantum-inspired Reinforcement Learning for Synthesizable Drug Design Dannong Wang Jintai Chen Zhiding Liang Tianfan Fu Xiao-Yang Liu 18 1 0 13 Sep 2024
IFH: a Diffusion Framework for Flexible Design of Graph Generative Models Samuel Cognolato A. Sperduti Luciano Serafini DiffM 34 0 0 23 Aug 2024
GraphSPNs: Sum-Product Networks Benefit From Canonical Orderings Milan Papež Martin Rektoris Václav Šmídl Tomáš Pevný TPM 55 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
Any-Property-Conditional Molecule Generation with Self-Criticism using Spanning Trees Alexia Jolicoeur-Martineau A. Baratin Kisoo Kwon Boris Knyazev Yan Zhang 36 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 26 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 51 0 0 02 Jul 2024
Generative Modelling of Structurally Constrained Graphs Manuel Madeira Clément Vignac D. Thanou Pascal Frossard DiffM 46 0 0 25 Jun 2024
Advancing Graph Generation through Beta Diffusion Yilin He Xinyang Liu Bo Chen Mingyuan Zhou DiffM 26 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 36 13 0 07 Jun 2024
Saturn: Sample-efficient Generative Molecular Design using Memory Manipulation Jeff Guo Philippe Schwaller Mamba 47 7 0 27 May 2024
Regressor-free Molecule Generation to Support Drug Response Prediction Kun Li Xiuwen Gong Shirui Pan Jia Wu Bo Du Wenbin Hu 32 1 0 23 May 2024
Score-based Generative Models with Adaptive Momentum Ziqing Wen Xiaoge Deng Ping Luo Tao Sun Dongsheng Li DiffM 37 0 0 22 May 2024
Generated Contents Enrichment Mahdi Naseri Jiayan Qiu Zhou Wang 29 0 0 06 May 2024
Data-Efficient Molecular Generation with Hierarchical Textual Inversion Seojin Kim Jaehyun Nam Sihyun Yu Younghoon Shin Jinwoo Shin 31 2 0 05 May 2024
GP-MoLFormer: A Foundation Model For Molecular Generation Jerret Ross Brian M. Belgodere Samuel C. Hoffman Vijil Chenthamarakshan Youssef Mroueh Payel Das Payel Das 36 5 0 04 Apr 2024
Molecular Generative Adversarial Network with Multi-Property Optimization Huidong Tang Chen Li Sayaka Kamei Yoshihiro Yamanishi Yasuhiko Morimoto 39 0 0 29 Mar 2024
GLAD: Improving Latent Graph Generative Modeling with Simple Quantization Van Khoa Nguyen Yoann Boget Frantzeska Lavda Alexandros Kalousis 29 2 0 25 Mar 2024
Exploring the Potential of Large Language Models in Graph Generation Yang Yao Xin Eric Wang Zeyang Zhang Yi Qin Ziwei Zhang Xu Chu Yuekui Yang Wenwu Zhu Hong-yan Mei 32 11 0 21 Mar 2024
Complete and Efficient Graph Transformers for Crystal Material Property Prediction Keqiang Yan Cong Fu Xiaofeng Qian Xiaoning Qian Shuiwang Ji 41 19 0 18 Mar 2024
3M-Diffusion: Latent Multi-Modal Diffusion for Text-Guided Generation of Molecular Graphs Huaisheng Zhu Teng Xiao V. Honavar DiffM 32 5 0 11 Mar 2024
GraphRCG: Self-Conditioned Graph Generation Song Wang Zhen Tan Xinyu Zhao Tianlong Chen Huan Liu Jundong Li 42 0 0 02 Mar 2024
Graph Diffusion Policy Optimization Yijing Liu Chao Du Tianyu Pang Chongxuan Li Wei Chen Min-Bin Lin 29 7 0 26 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 43 6 0 04 Feb 2024
Position: Graph Foundation Models are Already Here Haitao Mao Zhikai Chen Wenzhuo Tang Jianan Zhao Yao Ma Tong Zhao Neil Shah Mikhail Galkin Jiliang Tang AI4CE 56 26 0 03 Feb 2024
Data Augmentation for Supervised Graph Outlier Detection with Latent Diffusion Models Kay Liu Hengrui Zhang Ziqing Hu Fangxin Wang Philip S. Yu 24 3 0 29 Dec 2023
Vector Field Oriented Diffusion Model for Crystal Material Generation Astrid Klipfel Yael Fregier A. Sayede Zied Bouraoui DiffM 19 4 0 20 Dec 2023
A Simple and Scalable Representation for Graph Generation Yunhui Jang Seul Lee Sungsoo Ahn 19 4 0 04 Dec 2023
Genetic algorithms are strong baselines for molecule generation Austin Tripp José Miguel Hernández-Lobato 32 16 0 13 Oct 2023
Kernel-Elastic Autoencoder for Molecular Design Haote Li Yu Shee B. Allen F. Maschietto Victor S. Batista 17 5 0 12 Oct 2023