Constrained Graph Variational Autoencoders for Molecule Design

23 May 2018

Qi Liu

Papers citing "Constrained Graph Variational Autoencoders for Molecule Design"

43 / 93 papers shown

Title
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 53 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 28 136 0 14 Dec 2020
RetroGNN: Approximating Retrosynthesis by Graph Neural Networks for De Novo Drug Design Cheng-Hao Liu Maksym Korablyov Stanislaw Jastrzebski Pawel Wlodarczyk-Pruszynski Yoshua Bengio Marwin H. S. Segler GNN 32 16 0 25 Nov 2020
Symmetry-Aware Actor-Critic for 3D Molecular Design G. Simm Robert Pinsler Gábor Csányi José Miguel Hernández-Lobato AI4CE 29 64 0 25 Nov 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
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
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
Copy that! Editing Sequences by Copying Spans Sheena Panthaplackel Miltiadis Allamanis Marc Brockschmidt BDL 21 28 0 08 Jun 2020
Deep Learning and Knowledge-Based Methods for Computer Aided Molecular Design -- Toward a Unified Approach: State-of-the-Art and Future Directions Abdulelah S. Alshehri R. Gani Fengqi You AI4CE 30 83 0 18 May 2020
Machine Learning on Graphs: A Model and Comprehensive Taxonomy Ines Chami Sami Abu-El-Haija Bryan Perozzi Christopher Ré Kevin Patrick Murphy 22 285 0 07 May 2020
A Graph to Graphs Framework for Retrosynthesis Prediction Chence Shi Minkai Xu Hongyu Guo Ming Zhang Jian Tang 19 151 0 28 Mar 2020
Characterizing and Avoiding Problematic Global Optima of Variational Autoencoders Yaniv Yacoby Weiwei Pan Finale Doshi-Velez DRL 21 4 0 17 Mar 2020
Reinforcement Learning for Molecular Design Guided by Quantum Mechanics G. Simm Robert Pinsler José Miguel Hernández-Lobato AI4CE 21 82 0 18 Feb 2020
Graph Deconvolutional Generation Daniel Flam-Shepherd Tony C Wu Alán Aspuru-Guzik BDL 28 31 0 14 Feb 2020
Hierarchical Generation of Molecular Graphs using Structural Motifs Wengong Jin Regina Barzilay Tommi Jaakkola 21 279 0 08 Feb 2020
FastGAE: Scalable Graph Autoencoders with Stochastic Subgraph Decoding Guillaume Salha-Galvan Romain Hennequin Jean-Baptiste Remy Manuel Moussallam Michalis Vazirgiannis GNN BDL 29 6 0 05 Feb 2020
GraphGen: A Scalable Approach to Domain-agnostic Labeled Graph Generation Nikhil Goyal Harsh Jain Sayan Ranu 18 91 0 22 Jan 2020
Adversarial Attack on Community Detection by Hiding Individuals Jia Li Honglei Zhang Zhichao Han Yu Rong Hong Cheng Junzhou Huang AAML 25 87 0 22 Jan 2020
A Gentle Introduction to Deep Learning for Graphs D. Bacciu Federico Errica Alessio Micheli Marco Podda AI4CE GNN 51 277 0 29 Dec 2019
CORE: Automatic Molecule Optimization Using Copy & Refine Strategy Tianfan Fu Cao Xiao Jimeng Sun 31 63 0 23 Nov 2019
Hyperbolic Graph Neural Networks Qi Liu Maximilian Nickel Douwe Kiela AI4CE GNN 45 371 0 28 Oct 2019
Disentangling Interpretable Generative Parameters of Random and Real-World Graphs Niklas Stoehr Emine Yilmaz Marc Brockschmidt Jan Stuehmer BDL CML DRL 27 14 0 12 Oct 2019
Efficient Graph Generation with Graph Recurrent Attention Networks Renjie Liao Yujia Li Yang Song Shenlong Wang C. Nash William L. Hamilton David Duvenaud R. Urtasun R. Zemel GNN 25 326 0 02 Oct 2019
Augmenting Genetic Algorithms with Deep Neural Networks for Exploring the Chemical Space AkshatKumar Nigam Pascal Friederich Mario Krenn Alán Aspuru-Guzik AI4CE 27 128 0 25 Sep 2019
A Generative Model for Molecular Distance Geometry G. Simm José Miguel Hernández-Lobato GAN 29 107 0 25 Sep 2019
Neural Variational Inference For Estimating Uncertainty in Knowledge Graph Embeddings Alexander I. Cowen-Rivers Pasquale Minervini Tim Rocktaschel Matko Bosnjak Sebastian Riedel Jun Wang BDL 31 4 0 12 Jun 2019
Symmetry-adapted generation of 3d point sets for the targeted discovery of molecules Niklas W. A. Gebauer M. Gastegger Kristof T. Schütt 40 201 0 02 Jun 2019
Self-Referencing Embedded Strings (SELFIES): A 100% robust molecular string representation Mario Krenn Florian Hase AkshatKumar Nigam Pascal Friederich Alán Aspuru-Guzik 18 70 0 31 May 2019
MolecularRNN: Generating realistic molecular graphs with optimized properties Mariya Popova Mykhailo Shvets Junier Oliva Olexandr Isayev GNN 35 164 0 31 May 2019
D-VAE: A Variational Autoencoder for Directed Acyclic Graphs Muhan Zhang Shali Jiang Zhicheng Cui Roman Garnett Yixin Chen GNN BDL CML 32 196 0 24 Apr 2019
Tiered Latent Representations and Latent Spaces for Molecular Graphs Daniel T. Chang AI4CE BDL 35 7 0 21 Mar 2019
Learning to Sample Hard Instances for Graph Algorithms Ryoma Sato M. Yamada H. Kashima 19 1 0 26 Feb 2019
A Degeneracy Framework for Scalable Graph Autoencoders Guillaume Salha-Galvan Romain Hennequin Viet-Anh Tran Michalis Vazirgiannis GNN 34 36 0 23 Feb 2019
Deep Learning on Attributed Graphs: A Journey from Graphs to Their Embeddings and Back M. Simonovsky BDL GNN 29 1 0 24 Jan 2019
Hypergraph Convolution and Hypergraph Attention S. Bai Feihu Zhang Philip Torr GNN 26 612 0 23 Jan 2019
Learning Multimodal Graph-to-Graph Translation for Molecular Optimization Wengong Jin Kevin Kaichuang Yang Regina Barzilay Tommi Jaakkola 33 224 0 03 Dec 2018
GuacaMol: Benchmarking Models for De Novo Molecular Design Nathan Brown Marco Fiscato Marwin H. S. Segler Alain C. Vaucher ELM 44 692 0 22 Nov 2018
Learning to Represent Edits Pengcheng Yin Graham Neubig Miltiadis Allamanis Marc Brockschmidt Alexander L. Gaunt KELM 23 112 0 31 Oct 2018
Junction Tree Variational Autoencoder for Molecular Graph Generation Wengong Jin Regina Barzilay Tommi Jaakkola 233 1,340 0 12 Feb 2018