MolGAN: An implicit generative model for small molecular graphs

30 May 2018

Papers citing "MolGAN: An implicit generative model for small molecular graphs"

50 / 146 papers shown

Title
Improved Molecular Generation through Attribute-Driven Integrative Embeddings and GAN Selectivity Nandan Joshi Erhan Guven 33 0 0 26 Apr 2025
MetaMolGen: A Neural Graph Motif Generation Model for De Novo Molecular Design Zimo Yan Jie Zhang Zheng Xie Chang-rui Liu Yong-Jin Liu Yiping Song 36 0 0 22 Apr 2025
Bounded and Uniform Energy-based Out-of-distribution Detection for Graphs Shenzhi Yang Bin Liang An Liu Lin Gui Xingkai Yao Xiaofang Zhang OODD 69 3 0 18 Apr 2025
Data Fusion of Deep Learned Molecular Embeddings for Property Prediction Robert Appleton Brian C Barnes Alejandro Strachan FedML AI4CE 37 0 0 09 Apr 2025
GIN-Graph: A Generative Interpretation Network for Model-Level Explanation of Graph Neural Networks Xiao Yue Guangzhi Qu Lige Gan GAN FAtt AI4CE 63 0 0 08 Mar 2025
HOG-Diff: Higher-Order Guided Diffusion for Graph Generation Yiming Huang Tolga Birdal DiffM 78 0 0 06 Feb 2025
Federated Discrete Denoising Diffusion Model for Molecular Generation with OpenFL Kevin Ta Patrick Foley Mattson Thieme Abhishek Pandey Prashant Shah 71 0 0 21 Jan 2025
ArtFormer: Controllable Generation of Diverse 3D Articulated Objects Jiayi Su Youhe Feng Zheng Li Jinhua Song Yangfan He Botao Ren Botian Xu AI4CE 91 2 0 10 Dec 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
NetDiff: Deep Graph Denoising Diffusion for Ad Hoc Network Topology Generation Félix Marcoccia C. Adjih P. Mühlethaler DiffM 16 0 0 09 Oct 2024
Chemistry-Inspired Diffusion with Non-Differentiable Guidance Yuchen Shen Chenhao Zhang Sijie Fu Chenghui Zhou Newell Washburn Barnabás Póczos 52 0 0 09 Oct 2024
PieClam: A Universal Graph Autoencoder Based on Overlapping Inclusive and Exclusive Communities Daniel Zilberg Ron Levie 36 0 0 18 Sep 2024
Improving global awareness of linkset predictions using Cross-Attentive Modulation tokens Félix Marcoccia C. Adjih P. Mühlethaler 43 0 0 28 May 2024
Discrete-state Continuous-time Diffusion for Graph Generation Zhe Xu Ruizhong Qiu Yuzhong Chen Huiyuan Chen Xiran Fan Menghai Pan Zhichen Zeng Mahashweta Das Hanghang Tong 43 10 0 19 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 38 5 0 04 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
Continual Learning on Graphs: A Survey Zonggui Tian Duanhao Zhang Hong-Ning Dai 47 5 0 09 Feb 2024
Pard: Permutation-Invariant Autoregressive Diffusion for Graph Generation Lingxiao Zhao Xueying Ding L. Akoglu DiffM 26 8 0 06 Feb 2024
Overcoming Order in Autoregressive Graph Generation Edo Cohen-Karlik Eyal Rozenberg Daniel Freedman 34 1 0 04 Feb 2024
STRIDE: Structure-guided Generation for Inverse Design of Molecules Shehtab Zaman D. Akhiyarov Mauricio Araya-Polo Kenneth Chiu 23 1 0 06 Nov 2023
GraphMaker: Can Diffusion Models Generate Large Attributed Graphs? Mufei Li Eleonora Kreacic Vamsi K. Potluru Pan Li DiffM 42 7 0 20 Oct 2023
Reinforcement Learning for Generative AI: A Survey Yuanjiang Cao Quan.Z Sheng Julian McAuley Lina Yao SyDa 46 10 0 28 Aug 2023
The GANfather: Controllable generation of malicious activity to improve defence systems Ricardo Pereira Jacopo Bono João Tiago Ascensão David Oliveira Aparício Pedro Ribeiro P. Bizarro AAML 23 2 0 25 Jul 2023
Size Matters: Large Graph Generation with HiGGs Alex O. Davies Nirav Ajmeri Telmo de Menezes e Silva Filho 39 3 0 20 Jun 2023
Learning Representations without Compositional Assumptions Tennison Liu Jeroen Berrevoets Zhaozhi Qian M. Schaar OCL SSL 38 1 0 31 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
Solving the Kidney-Exchange Problem via Graph Neural Networks with No Supervision P. F. Pimenta Pedro H. C. Avelar Luís C. Lamb 25 1 0 19 Apr 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
GraphGANFed: A Federated Generative Framework for Graph-Structured Molecules Towards Efficient Drug Discovery Daniel Manu Jingjing Yao Wuji Liu Xiang Sun FedML 35 6 0 11 Apr 2023
Proposing Novel Extrapolative Compounds by Nested Variational Autoencoders Yoshihiro Osakabe A. Asahara DRL 25 0 0 06 Feb 2023
Emerging Synergies in Causality and Deep Generative Models: A Survey Guanglin Zhou Shaoan Xie Guang-Yuan Hao Shiming Chen Erdun Gao Xiwei Xu Chen Wang Liming Zhu Lina Yao Anton van den Hengel AI4CE 55 11 0 29 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
Molecule optimization via multi-objective evolutionary in implicit chemical space Xin Xia Yansen Su Chunhou Zheng Xiangxiang Zeng 36 1 0 17 Dec 2022
Hybrid Quantum Generative Adversarial Networks for Molecular Simulation and Drug Discovery Prateek Jain Srinjoy Ganguly GAN AI4CE 28 7 0 15 Dec 2022
Energy-based Generative Models for Target-specific Drug Discovery Junde Li Collin Beaudoin Swaroop Ghosh MedIm 29 3 0 05 Dec 2022
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
GrannGAN: Graph annotation generative adversarial networks Yoann Boget Magda Gregorova Alexandros Kalousis GAN 15 0 0 01 Dec 2022
A Deep Learning Approach to the Prediction of Drug Side-Effects on Molecular Graphs P. Bongini Elisa Messori Niccolò Pancino Monica Bianchini GNN OOD 21 2 0 30 Nov 2022
Reinforced Genetic Algorithm for Structure-based Drug Design Tianfan Fu Wenhao Gao Connor W. Coley Jimeng Sun 30 51 0 28 Nov 2022
Fast Graph Generation via Spectral Diffusion Tianze Luo Zhanfeng Mo Sinno Jialin Pan DiffM 13 23 0 16 Nov 2022
ParticleGrid: Enabling Deep Learning using 3D Representation of Materials Shehtab Zaman E. Ferguson Cécile Pereira D. Akhiyarov Mauricio Araya-Polo Kenneth Chiu DiffM AI4CE 21 2 0 15 Nov 2022
Comprehensive Analysis of Over-smoothing in Graph Neural Networks from Markov Chains Perspective Weichen Zhao Chenguang Wang Congying Han Tiande Guo 30 1 0 12 Nov 2022
Data-based Polymer-Unit Fingerprint (PUFp): A Newly Accessible Expression of Polymer Organic Semiconductors for Machine Learning Xin-Yu Zhang Genwang Wei Ye Sheng Jiong-Yuan Yang Caichao Ye Wenqing Zhang 6 0 0 03 Nov 2022
Micro and Macro Level Graph Modeling for Graph Variational Auto-Encoders Kiarash Zahirnia Oliver Schulte Parmis Naddaf Ke Li 29 10 0 30 Oct 2022
CLEAR: Generative Counterfactual Explanations on Graphs Jing Ma Ruocheng Guo Saumitra Mishra Aidong Zhang Jundong Li CML OOD 35 53 0 16 Oct 2022
Computer-Aided Multi-Objective Optimization in Small Molecule Discovery Jenna C. Fromer Connor W. Coley 29 67 0 13 Oct 2022
Diffusion Models for Graphs Benefit From Discrete State Spaces K. Haefeli Karolis Martinkus Nathanael Perraudin Roger Wattenhofer DiffM 100 52 0 04 Oct 2022
MLPInit: Embarrassingly Simple GNN Training Acceleration with MLP Initialization Xiaotian Han Tong Zhao Yozen Liu Xia Hu Neil Shah GNN 55 36 0 30 Sep 2022
Generative Graphical Inverse Kinematics Oliver Limoyo Filip Marić Matthew Giamou Petra Alexson Ivan Petrović Jonathan Kelly 37 1 0 19 Sep 2022
Molecular Design Based on Integer Programming and Quadratic Descriptors in a Two-layered Model Jianshen Zhu Naveed Ahmed Azam Shengjuan Cao Ryota Ido Kazuya Haraguchi Liang Zhao H. Nagamochi Tatsuya Akutsu 18 3 0 13 Sep 2022