Junction Tree Variational Autoencoder for Molecular Graph Generation

12 February 2018

Papers citing "Junction Tree Variational Autoencoder for Molecular Graph Generation"

50 / 253 papers shown

Title
Planning Spatial Networks with Monte Carlo Tree Search Victor-Alexandru Darvariu Stephen Hailes Mirco Musolesi 27 7 0 12 Jun 2021
Score-based Generative Modeling in Latent Space Arash Vahdat Karsten Kreis Jan Kautz DiffM 16 659 0 10 Jun 2021
Artificial Intelligence in Drug Discovery: Applications and Techniques Jianyuan Deng Zhibo Yang Iwao Ojima Dimitris Samaras Fusheng Wang AI4TS 40 100 0 09 Jun 2021
Flow Network based Generative Models for Non-Iterative Diverse Candidate Generation Emmanuel Bengio Moksh Jain Maksym Korablyov Doina Precup Yoshua Bengio 34 309 0 08 Jun 2021
JANUS: Parallel Tempered Genetic Algorithm Guided by Deep Neural Networks for Inverse Molecular Design AkshatKumar Nigam R. Pollice Alán Aspuru-Guzik 32 51 0 07 Jun 2021
Rethinking Graph Transformers with Spectral Attention Devin Kreuzer Dominique Beaini William L. Hamilton Vincent Létourneau Prudencio Tossou 46 505 0 07 Jun 2021
Graph2Graph Learning with Conditional Autoregressive Models Guan Wang F. Lauze Aasa Feragen CML GNN AI4CE 36 2 0 06 Jun 2021
Learning Gradient Fields for Molecular Conformation Generation Chence Shi Shitong Luo Minkai Xu Jian Tang DiffM AI4CE 36 212 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 29 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 43 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 37 24 0 05 May 2021
Deep Learning for Bayesian Optimization of Scientific Problems with High-Dimensional Structure Samuel Kim Peter Y. Lu Charlotte Loh Jamie Smith Jasper Snoek M. Soljavcić BDL AI4CE 127 17 0 23 Apr 2021
Learning to design drug-like molecules in three-dimensional space using deep generative models Yibo Li Jianfeng Pei L. Lai DiffM 35 111 0 17 Apr 2021
DIG: A Turnkey Library for Diving into Graph Deep Learning Research Meng Liu Youzhi Luo Limei Wang Yaochen Xie Haonan Yuan ... Haoran Liu Cong Fu Bora Oztekin Xuan Zhang Shuiwang Ji GNN 24 119 0 23 Mar 2021
MARS: Markov Molecular Sampling for Multi-objective Drug Discovery Yutong Xie Chence Shi Hao Zhou Yuwei Yang Weinan Zhang Yong Yu Lei Li 30 138 0 18 Mar 2021
Autobahn: Automorphism-based Graph Neural Nets Erik H. Thiede Wenda Zhou Risi Kondor GNN AI4CE 26 48 0 02 Mar 2021
Self-Supervised Learning of Graph Neural Networks: A Unified Review Yaochen Xie Zhao Xu Jingtun Zhang Zhengyang Wang Shuiwang Ji SSL 36 325 0 22 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 32 3 0 09 Feb 2021
HINT: Hierarchical Interaction Network for Trial Outcome Prediction Leveraging Web Data Tianfan Fu Kexin Huang Cao Xiao Lucas Glass Jimeng Sun 41 59 0 08 Feb 2021
GraphDF: A Discrete Flow Model for Molecular Graph Generation Youzhi Luo Keqiang Yan Shuiwang Ji DRL 185 188 0 01 Feb 2021
Neural representation and generation for RNA secondary structures Zichao Yan William L. Hamilton Mathieu Blanchette 40 2 0 01 Feb 2021
Taxonomy Completion via Triplet Matching Network Jieyu Zhang Xiangchen Song Ying Zeng Jiaze Chen Jiaming Shen Yuning Mao Lei Li 34 38 0 06 Jan 2021
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 56 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 25 116 0 16 Dec 2020
Molecular graph generation with Graph Neural Networks P. Bongini Monica Bianchini F. Scarselli GNN 30 136 0 14 Dec 2020
Utilising Graph Machine Learning within Drug Discovery and Development Thomas Gaudelet Ben Day Arian R. Jamasb Jyothish Soman Cristian Regep ... Jian Tang D. Roblin Tom L. Blundell M. Bronstein J. Taylor-King AI4CE 29 36 0 09 Dec 2020
A Deep Generative Model for Molecule Optimization via One Fragment Modification Ziqi Chen Martin Renqiang Min Srinivasan Parthasarathy Xia Ning 21 62 0 08 Dec 2020
Advanced Graph and Sequence Neural Networks for Molecular Property Prediction and Drug Discovery Zhengyang Wang Meng Liu Youzhi Luo Zhao Xu Yaochen Xie ... Lei Cai Q. Qi Zhuoning Yuan Tianbao Yang Shuiwang Ji 36 100 0 02 Dec 2020
Design Space for Graph Neural Networks Jiaxuan You Rex Ying J. Leskovec GNN AI4CE 33 315 0 17 Nov 2020
Optimizing Molecules using Efficient Queries from Property Evaluations Samuel C. Hoffman Vijil Chenthamarakshan Kahini Wadhawan Pin-Yu Chen Payel Das 41 69 0 03 Nov 2020
Controlled Molecule Generator for Optimizing Multiple Chemical Properties Bonggun Shin Sungsoo Park Jinyeong Bak Joyce C. Ho 33 15 0 26 Oct 2020
Generating 3D Molecular Structures Conditional on a Receptor Binding Site with Deep Generative Models Tomohide Masuda Matthew Ragoza D. Koes DiffM 37 52 0 16 Oct 2020
Dirichlet Graph Variational Autoencoder Jia Li Tomas Yu Jiajin Li Honglei Zhang Kangfei Zhao Yu Rong Hong Cheng Junzhou Huang BDL 24 52 0 09 Oct 2020
3DMolNet: A Generative Network for Molecular Structures V. Nesterov Mario Wieser Volker Roth AI4CE 173 33 0 08 Oct 2020
MIMOSA: Multi-constraint Molecule Sampling for Molecule Optimization Tianfan Fu Cao Xiao Xinhao Li Lucas Glass Jimeng Sun 27 75 0 05 Oct 2020
Data Transfer Approaches to Improve Seq-to-Seq Retrosynthesis Katsuhiko Ishiguro K. Ujihara R. Sawada Hirotaka Akita Masaaki Kotera 29 6 0 02 Oct 2020
Scaffold-constrained molecular generation Maxime Langevin H. Minoux M. Levesque M. Bianciotto 26 46 0 15 Sep 2020
Graph Polish: A Novel Graph Generation Paradigm for Molecular Optimization Chaojie Ji Yijia Zheng Ruxin Wang Yunpeng Cai Hongyan Wu 26 18 0 14 Aug 2020
A Systematic Survey on Deep Generative Models for Graph Generation Xiaojie Guo Liang Zhao MedIm 44 147 0 13 Jul 2020
Guiding Deep Molecular Optimization with Genetic Exploration Sungsoo Ahn Junsup Kim Hankook Lee Jinwoo Shin 29 70 0 04 Jul 2020
Drug discovery with explainable artificial intelligence José Jiménez-Luna F. Grisoni G. Schneider 30 625 0 01 Jul 2020
Data-Driven Discovery of Molecular Photoswitches with Multioutput Gaussian Processes Ryan-Rhys Griffiths Jake L. Greenfield Aditya R. Thawani Arian R. Jamasb Henry B. Moss Anthony Bourached Penelope Jones William McCorkindale Alexander A. Aldrick Matthew J. Fuchter Alpha A. Lee 30 13 0 28 Jun 2020
Hierarchical Inter-Message Passing for Learning on Molecular Graphs Matthias Fey Jan-Gin Yuen F. Weichert GNN 39 86 0 22 Jun 2020
MoFlow: An Invertible Flow Model for Generating Molecular Graphs Chengxi Zang Fei Wang BDL 28 280 0 17 Jun 2020
Categorical Normalizing Flows via Continuous Transformations Phillip Lippe E. Gavves BDL 21 43 0 17 Jun 2020
Improving Graph Neural Network Expressivity via Subgraph Isomorphism Counting Giorgos Bouritsas Fabrizio Frasca S. Zafeiriou M. Bronstein 58 424 0 16 Jun 2020
Minimum Width for Universal Approximation Sejun Park Chulhee Yun Jaeho Lee Jinwoo Shin 33 122 0 16 Jun 2020
Learning Graph Models for Retrosynthesis Prediction Vignesh Ram Somnath Charlotte Bunne Connor W. Coley Andreas Krause Regina Barzilay 27 90 0 12 Jun 2020
GEOM: Energy-annotated molecular conformations for property prediction and molecular generation Simon Axelrod Rafael Gómez-Bombarelli 3DV AI4CE 36 208 0 09 Jun 2020
XGNN: Towards Model-Level Explanations of Graph Neural Networks Haonan Yuan Jiliang Tang Xia Hu Shuiwang Ji 34 389 0 03 Jun 2020