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 / 133 papers shown

Title
MGCVAE: Multi-objective Inverse Design via Molecular Graph Conditional Variational Autoencoder Myeong-Sung Lee K. Min 27 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
Biases in In Silico Evaluation of Molecular Optimization Methods and Bias-Reduced Evaluation Methodology Hiroshi Kajino Kohei Miyaguchi Takayuki Osogami 54 1 0 28 Jan 2022
Local Latent Space Bayesian Optimization over Structured Inputs N. Maus Haydn Jones Juston Moore Matt J. Kusner John Bradshaw J. Gardner BDL 49 69 0 28 Jan 2022
Neural combinatorial optimization beyond the TSP: Existing architectures under-represent graph structure Matteo Boffa Zied Ben-Houidi J. Krolikowski Dario Rossi GNN 18 7 0 03 Jan 2022
Graph Neural Networks: a bibliometrics overview Abdalsamad Keramatfar Mohadeseh Rafiee Hossein Amirkhani GNN AI4CE 26 24 0 03 Jan 2022
Genetic Algorithm for Constrained Molecular Inverse Design Yurim Lee Gydam Choi Minsug Yoon Cheongwon Kim 22 1 0 07 Dec 2021
AugLiChem: Data Augmentation Library of Chemical Structures for Machine Learning Rishikesh Magar Yuyang Wang Cooper Lorsung Chen Liang Hariharan Ramasubramanian Peiyuan Li A. Farimani 24 27 0 30 Nov 2021
A Graph Deep Learning Framework for High-Level Synthesis Design Space Exploration Lorenzo Ferretti Andrea Cini Georgios Zacharopoulos C. Alippi L. Pozzi 24 4 0 29 Nov 2021
Deep Molecular Representation Learning via Fusing Physical and Chemical Information Shuwen Yang Ziyao Li Guojie Song Lingsheng Cai AI4CE 30 28 0 28 Nov 2021
Deep Generative Models in Engineering Design: A Review Lyle Regenwetter A. Nobari Faez Ahmed 3DV AI4CE 24 175 0 21 Oct 2021
Hit and Lead Discovery with Explorative RL and Fragment-based Molecule Generation Soojung Yang Doyeong Hwang Seul Lee Seongok Ryu Sung Ju Hwang 26 67 0 04 Oct 2021
Simulated annealing for optimization of graphs and sequences Xianggen Liu Pengyong Li Fandong Meng Hao Zhou Huasong Zhong Jie Zhou Lili Mou Sen Song 46 19 0 01 Oct 2021
Meta-Aggregator: Learning to Aggregate for 1-bit Graph Neural Networks Yongcheng Jing Yiding Yang Xinchao Wang Mingli Song Dacheng Tao 16 38 0 27 Sep 2021
Differentiable Scaffolding Tree for Molecular Optimization Tianfan Fu Wenhao Gao Cao Xiao Jacob Yasonik Connor W. Coley Jimeng Sun 20 75 0 22 Sep 2021
A Survey on Deep Reinforcement Learning for Data Processing and Analytics Qingpeng Cai Can Cui Yiyuan Xiong Wei Wang Zhongle Xie Meihui Zhang OffRL 21 29 0 10 Aug 2021
Geometric Deep Learning on Molecular Representations Kenneth Atz F. Grisoni G. Schneider AI4CE 24 286 0 26 Jul 2021
Train on Small, Play the Large: Scaling Up Board Games with AlphaZero and GNN Shai Ben-Assayag Ran El-Yaniv GNN 25 9 0 18 Jul 2021
A Survey on Graph-Based Deep Learning for Computational Histopathology David Ahmedt-Aristizabal M. Armin Simon Denman Clinton Fookes L. Petersson GNN AI4CE 13 106 0 01 Jul 2021
Molecule Generation by Principal Subgraph Mining and Assembling Xiangzhe Kong Wenbing Huang Zhixing Tan Yang Liu GNN 16 45 0 29 Jun 2021
Geometric learning of the conformational dynamics of molecules using dynamic graph neural networks Michael Ashby Jenna A. Bilbrey 17 4 0 24 Jun 2021
D2C: Diffusion-Denoising Models for Few-shot Conditional Generation Abhishek Sinha Jiaming Song Chenlin Meng Stefano Ermon VLM DiffM 19 118 0 12 Jun 2021
Planning Spatial Networks with Monte Carlo Tree Search Victor-Alexandru Darvariu Stephen Hailes Mirco Musolesi 21 7 0 12 Jun 2021
JANUS: Parallel Tempered Genetic Algorithm Guided by Deep Neural Networks for Inverse Molecular Design AkshatKumar Nigam R. Pollice Alán Aspuru-Guzik 22 51 0 07 Jun 2021
TCL: Transformer-based Dynamic Graph Modelling via Contrastive Learning Lu Wang Xiaofu Chang Shuang Li Yunfei Chu Hui Li Wei Zhang Xiaofeng He Le Song Jingren Zhou Hongxia Yang 16 51 0 17 May 2021
An End-to-End Framework for Molecular Conformation Generation via Bilevel Programming Minkai Xu Wujie Wang Shitong Luo Chence Shi Yoshua Bengio Rafael Gómez-Bombarelli Jian Tang 3DV 29 78 0 15 May 2021
Learning Gradient Fields for Molecular Conformation Generation Chence Shi Shitong Luo Minkai Xu Jian Tang DiffM AI4CE 31 210 0 09 May 2021
Evening the Score: Targeting SARS-CoV-2 Protease Inhibition in Graph Generative Models for Therapeutic Candidates Jenna A. Bilbrey Logan T. Ward Sutanay Choudhury Neeraj Kumar Ganesh Sivaraman 6 1 0 07 May 2021
Dataset Bias in the Natural Sciences: A Case Study in Chemical Reaction Prediction and Synthesis Design Ryan-Rhys Griffiths P. Schwaller Alpha A. Lee AI4CE 24 19 0 06 May 2021
Polygrammar: Grammar for Digital Polymer Representation and Generation Minghao Guo Wan Shou L. Makatura Timothy Erps Michael Foshey Wojciech Matusik 27 24 0 05 May 2021
MARS: Markov Molecular Sampling for Multi-objective Drug Discovery Yutong Xie Chence Shi Hao Zhou Yuwei Yang Weinan Zhang Yong Yu Lei Li 19 138 0 18 Mar 2021
Learning Graph Neural Networks with Positive and Unlabeled Nodes Man Wu Shirui Pan Lan Du Xingquan Zhu 17 33 0 08 Mar 2021
Learning Neural Generative Dynamics for Molecular Conformation Generation Minkai Xu Shitong Luo Yoshua Bengio Jian-wei Peng Jian Tang AI4CE 19 115 0 20 Feb 2021
Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development Kexin Huang Tianfan Fu Wenhao Gao Yue Zhao Yusuf Roohani J. Leskovec Connor W. Coley Cao Xiao Jimeng Sun Marinka Zitnik OOD LM&MA 25 261 0 18 Feb 2021
Benchmarking Deep Graph Generative Models for Optimizing New Drug Molecules for COVID-19 Logan T. Ward Jenna A. Bilbrey Sutanay Choudhury Neeraj Kumar Ganesh Sivaraman GNN 11 3 0 09 Feb 2021
GraphDF: A Discrete Flow Model for Molecular Graph Generation Youzhi Luo Keqiang Yan Shuiwang Ji DRL 173 187 0 01 Feb 2021
Neural representation and generation for RNA secondary structures Zichao Yan William L. Hamilton Mathieu Blanchette 30 2 0 01 Feb 2021
Deep Evolutionary Learning for Molecular Design Yifeng Li H. K. Ooi A. Tchagang 17 14 0 28 Dec 2020
Barking up the right tree: an approach to search over molecule synthesis DAGs John Bradshaw Brooks Paige Matt J. Kusner Marwin H. S. Segler José Miguel Hernández-Lobato 45 56 0 21 Dec 2020
Graph Neural Networks: Taxonomy, Advances and Trends Yu Zhou Haixia Zheng Xin Huang Shufeng Hao Dengao Li Jumin Zhao AI4TS 25 115 0 16 Dec 2020
A Deep Generative Model for Molecule Optimization via One Fragment Modification Ziqi Chen Martin Renqiang Min S. Parthasarathy Xia Ning 19 61 0 08 Dec 2020
Symmetry-Aware Actor-Critic for 3D Molecular Design G. Simm Robert Pinsler Gábor Csányi José Miguel Hernández-Lobato AI4CE 12 64 0 25 Nov 2020
Design Space for Graph Neural Networks Jiaxuan You Rex Ying J. Leskovec GNN AI4CE 17 315 0 17 Nov 2020
PGM-Explainer: Probabilistic Graphical Model Explanations for Graph Neural Networks Minh Nhat Vu My T. Thai BDL 6 327 0 12 Oct 2020
Deep Learning in Protein Structural Modeling and Design Wenhao Gao S. Mahajan Jeremias Sulam Jeffrey J. Gray 21 159 0 16 Jul 2020
A Systematic Survey on Deep Generative Models for Graph Generation Xiaojie Guo Liang Zhao MedIm 35 146 0 13 Jul 2020
Graph Structure of Neural Networks Jiaxuan You J. Leskovec Kaiming He Saining Xie GNN 19 136 0 13 Jul 2020
Guiding Deep Molecular Optimization with Genetic Exploration Sungsoo Ahn Junsup Kim Hankook Lee Jinwoo Shin 21 70 0 04 Jul 2020