Graph Convolutional Policy Network for Goal-Directed Molecular Graph Generation

7 June 2018

Papers citing "Graph Convolutional Policy Network for Goal-Directed Molecular Graph Generation"

50 / 121 papers shown

Title
Generating Skyline Explanations for Graph Neural Networks Dazhuo Qiu Haolai Che Arijit Khan Yinghui Wu 33 0 0 12 May 2025
MetaMolGen: A Neural Graph Motif Generation Model for De Novo Molecular Design Zimo Yan Jie Zhang Zheng Xie Chang-rui Liu Y. Liu Yiping Song 34 0 0 22 Apr 2025
Pretraining Generative Flow Networks with Inexpensive Rewards for Molecular Graph Generation Mohit Pandey G. Subbaraj Artem Cherkasov Martin Ester Emmanuel Bengio AI4CE 66 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
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
GP-MoLFormer: A Foundation Model For Molecular Generation Jerret Ross Brian M. Belgodere Samuel C. Hoffman Vijil Chenthamarakshan Youssef Mroueh Payel Das Payel Das 31 5 0 04 Apr 2024
A Differential Geometric View and Explainability of GNN on Evolving Graphs Yazheng Liu Xi Zhang Sihong Xie 19 3 0 11 Mar 2024
Continual Learning on Graphs: A Survey Zonggui Tian Duanhao Zhang Hong-Ning Dai 37 5 0 09 Feb 2024
Tensor-view Topological Graph Neural Network Tao Wen Elynn Chen Yuzhou Chen 26 8 0 22 Jan 2024
When Graph Neural Network Meets Causality: Opportunities, Methodologies and An Outlook Wenzhao Jiang Hao Liu Hui Xiong CML AI4CE 30 2 0 19 Dec 2023
Efficient Representation of the Activation Space in Deep Neural Networks Tanya Akumu C. Cintas G. Tadesse Adebayo Oshingbesan Skyler Speakman E. McFowland AAML 18 0 0 13 Dec 2023
GraphMaker: Can Diffusion Models Generate Large Attributed Graphs? Mufei Li Eleonora Kreacic Vamsi K. Potluru Pan Li DiffM 27 7 0 20 Oct 2023
Tree Search in DAG Space with Model-based Reinforcement Learning for Causal Discovery Victor-Alexandru Darvariu Stephen Hailes Mirco Musolesi CML 26 2 0 20 Oct 2023
Genetic algorithms are strong baselines for molecule generation Austin Tripp José Miguel Hernández-Lobato 30 16 0 13 Oct 2023
Language models can generate molecules, materials, and protein binding sites directly in three dimensions as XYZ, CIF, and PDB files Daniel Flam-Shepherd Alán Aspuru-Guzik 17 51 0 09 May 2023
GraphGANFed: A Federated Generative Framework for Graph-Structured Molecules Towards Efficient Drug Discovery Daniel Manu Jingjing Yao Wuji Liu Xiang Sun FedML 21 6 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 29 141 0 11 Apr 2023
Graph Mixture of Experts: Learning on Large-Scale Graphs with Explicit Diversity Modeling Haotao Wang Ziyu Jiang Yuning You Yan Han Gaowen Liu Jayanth Srinivasa Ramana Rao Kompella Zhangyang Wang 19 28 0 06 Apr 2023
Knowledge-augmented Graph Machine Learning for Drug Discovery: A Survey from Precision to Interpretability Zhiqiang Zhong A. Barkova Davide Mottin 14 8 0 16 Feb 2023
SeeGera: Self-supervised Semi-implicit Graph Variational Auto-encoders with Masking Xiang Li Tiandi Ye Caihua Shan Dongsheng Li Ming Gao SSL 26 30 0 29 Jan 2023
Conditional Diffusion Based on Discrete Graph Structures for Molecular Graph Generation Han Huang Leilei Sun Bowen Du Weifeng Lv 32 40 0 01 Jan 2023
Molecule optimization via multi-objective evolutionary in implicit chemical space Xin Xia Yansen Su Chunhou Zheng Xiangxiang Zeng 23 1 0 17 Dec 2022
Reinforced Genetic Algorithm for Structure-based Drug Design Tianfan Fu Wenhao Gao Connor W. Coley Jimeng Sun 20 51 0 28 Nov 2022
Actively Learning Costly Reward Functions for Reinforcement Learning André Eberhard Houssam Metni G. Fahland A. Stroh Pascal Friederich OffRL 19 0 0 23 Nov 2022
Boosting the Cycle Counting Power of Graph Neural Networks with I $^2$ -GNNs Yinan Huang Xingang Peng Jianzhu Ma Muhan Zhang 76 46 0 22 Oct 2022
An efficient graph generative model for navigating ultra-large combinatorial synthesis libraries Aryan Pedawi P. Gniewek Chao-Ling Chang Brandon M. Anderson H. V. D. Bedem 17 5 0 19 Oct 2022
Machine Learning for a Sustainable Energy Future Zhenpeng Yao Yanwei Lum Andrew K. Johnston L. M. Mejia-Mendoza Xiaoxia Zhou Yonggang Wen Alán Aspuru-Guzik E. Sargent Z. Seh 8 209 0 19 Oct 2022
Computer-Aided Multi-Objective Optimization in Small Molecule Discovery Jenna C. Fromer Connor W. Coley 19 66 0 13 Oct 2022
Multi-objective Deep Data Generation with Correlated Property Control Shiyu Wang Xiaojie Guo Xuanyang Lin Bo Pan Yuanqi Du ... S. Alkhalifa K. Minbiole Bill Wuest Amarda Shehu Liang Zhao AI4CE 42 14 0 01 Oct 2022
Equivariant Energy-Guided SDE for Inverse Molecular Design Fan Bao Min Zhao Zhongkai Hao Pei‐Yun Li Chongxuan Li Jun Zhu DiffM 182 63 0 30 Sep 2022
Towards A Unified Policy Abstraction Theory and Representation Learning Approach in Markov Decision Processes M. Zhang Hongyao Tang Jianye Hao Yan Zheng OffRL 16 0 0 16 Sep 2022
Improving Small Molecule Generation using Mutual Information Machine Daniel A. Reidenbach M. Livne Rajesh Ilango M. Gill Johnny Israeli 19 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 32 368 0 05 Aug 2022
Controllable Data Generation by Deep Learning: A Review Shiyu Wang Yuanqi Du Xiaojie Guo Bo Pan Zhaohui Qin Liang Zhao 29 28 0 19 Jul 2022
LIMO: Latent Inceptionism for Targeted Molecule Generation Peter Eckmann Kunyang Sun Bo-Lu Zhao Mudong Feng Michael K. Gilson Rose Yu BDL 32 44 0 17 Jun 2022
An Unpooling Layer for Graph Generation Yi Guo Dongmian Zou Gilad Lerman 10 2 0 04 Jun 2022
Instant Graph Neural Networks for Dynamic Graphs Yanping Zheng Hanzhi Wang Zhewei Wei Jiajun Liu Sibo Wang GNN 22 20 0 03 Jun 2022
GraphMAE: Self-Supervised Masked Graph Autoencoders Zhenyu Hou Xiao Liu Yukuo Cen Yuxiao Dong Hongxia Yang C. Wang Jie Tang SSL 42 544 0 22 May 2022
3DLinker: An E(3) Equivariant Variational Autoencoder for Molecular Linker Design Yinan Huang Xing Peng Jianzhu Ma Muhan Zhang BDL 28 47 0 15 May 2022
Conditional $β$ -VAE for De Novo Molecular Generation Ryan J. Richards A. Groener BDL DRL 22 10 0 01 May 2022
SPECTRE: Spectral Conditioning Helps to Overcome the Expressivity Limits of One-shot Graph Generators Karolis Martinkus Andreas Loukas Nathanael Perraudin Roger Wattenhofer 27 66 0 04 Apr 2022
MolGenSurvey: A Systematic Survey in Machine Learning Models for Molecule Design Yuanqi Du Tianfan Fu Jimeng Sun Shengchao Liu AI4CE 23 86 0 28 Mar 2022
A Survey on Deep Graph Generation: Methods and Applications Yanqiao Zhu Yuanqi Du Yinkai Wang Yichen Xu Jieyu Zhang Qiang Liu Shu Wu 3DV GNN 29 67 0 13 Mar 2022
Bayesian Sequential Stacking Algorithm for Concurrently Designing Molecules and Synthetic Reaction Networks Qi Zhang Chang Liu Stephen Wu Ryo Yoshida BDL 24 3 0 01 Mar 2022
Interpretable Molecular Graph Generation via Monotonic Constraints Yuanqi Du Xiaojie Guo Amarda Shehu Liang Zhao 52 19 0 28 Feb 2022
Learning to Discover Medicines T. Nguyen Thin Nguyen T. Tran 22 1 0 14 Feb 2022
MGCVAE: Multi-objective Inverse Design via Molecular Graph Conditional Variational Autoencoder Myeong-Sung Lee K. Min 25 41 0 14 Feb 2022
Score-based Generative Modeling of Graphs via the System of Stochastic Differential Equations Jaehyeong Jo Seul Lee Sung Ju Hwang DiffM 22 210 0 05 Feb 2022
Learning Mechanically Driven Emergent Behavior with Message Passing Neural Networks Peerasait Prachaseree Emma Lejeune PINN AI4CE 33 11 0 03 Feb 2022
FastFlows: Flow-Based Models for Molecular Graph Generation Nathan C. Frey V. Gadepally Bharath Ramsundar 14 12 0 28 Jan 2022