Grammar Variational Autoencoder

6 March 2017

Matt J. Kusner

Brooks Paige

José Miguel Hernández-Lobato

BDL

DRL

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Papers citing "Grammar Variational Autoencoder"

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Title
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
Improving Graph Neural Network Expressivity via Subgraph Isomorphism Counting Giorgos Bouritsas Fabrizio Frasca S. Zafeiriou M. Bronstein 58 424 0 16 Jun 2020
Interpretable Deep Graph Generation with Node-Edge Co-Disentanglement Xiaojie Guo Liang Zhao Zhao Qin Lingfei Wu Amarda Shehu Yanfang Ye CoGe DRL 38 46 0 09 Jun 2020
Population-Based Black-Box Optimization for Biological Sequence Design Christof Angermüller David Belanger Andreea Gane Zelda E. Mariet David Dohan Kevin Patrick Murphy Lucy J. Colwell D. Sculley 21 133 0 05 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
Autonomous discovery in the chemical sciences part II: Outlook Connor W. Coley Natalie S. Eyke K. Jensen 29 171 0 30 Mar 2020
Gryffin: An algorithm for Bayesian optimization of categorical variables informed by expert knowledge Florian Hase Matteo Aldeghi Riley J. Hickman L. Roch Alán Aspuru-Guzik 47 105 0 26 Mar 2020
Deterministic Decoding for Discrete Data in Variational Autoencoders Daniil Polykovskiy Dmitry Vetrov OffRL 21 8 0 04 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
Hierarchical Generation of Molecular Graphs using Structural Motifs Wengong Jin Regina Barzilay Tommi Jaakkola 21 279 0 08 Feb 2020
GraphAF: a Flow-based Autoregressive Model for Molecular Graph Generation Chence Shi Minkai Xu Zhaocheng Zhu Weinan Zhang Ming Zhang Jian Tang 64 426 0 26 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
Machine learning and AI-based approaches for bioactive ligand discovery and GPCR-ligand recognition S. Raschka Benjamin Kaufman AI4CE 24 67 0 17 Jan 2020
Improving Image Autoencoder Embeddings with Perceptual Loss G. Pihlgren Fredrik Sandin Marcus Liwicki 25 33 0 10 Jan 2020
CORE: Automatic Molecule Optimization Using Copy & Refine Strategy Tianfan Fu Cao Xiao Jimeng Sun 31 63 0 23 Nov 2019
Molecular Generative Model Based On Adversarially Regularized Autoencoder S. Hong Jaechang Lim Seongok Ryu W. Kim GAN DRL GNN 34 64 0 13 Nov 2019
Divide, Conquer, and Combine: a New Inference Strategy for Probabilistic Programs with Stochastic Support Yuanshuo Zhou Hongseok Yang Yee Whye Teh Tom Rainforth TPM 29 19 0 29 Oct 2019
Learning to Make Generalizable and Diverse Predictions for Retrosynthesis Benson Chen T. Shen Tommi Jaakkola Regina Barzilay 24 46 0 21 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
Synthetic Data for Deep Learning Sergey I. Nikolenko 46 348 0 25 Sep 2019
A Generative Model for Molecular Distance Geometry G. Simm José Miguel Hernández-Lobato GAN 29 107 0 25 Sep 2019
Data-Driven Approach to Encoding and Decoding 3-D Crystal Structures Jordan Hoffmann Louis Maestrati Yoshihide Sawada Jian Tang Jean Michel D. Sellier Yoshua Bengio DiffM 3DV 30 66 0 03 Sep 2019
Generating Sentences from Disentangled Syntactic and Semantic Spaces Yu Bao Hao Zhou Shujian Huang Lei Li Lili Mou Olga Vechtomova Xinyu Dai Jiajun Chen DRL 21 107 0 06 Jul 2019
Monte Carlo Gradient Estimation in Machine Learning S. Mohamed Mihaela Rosca Michael Figurnov A. Mnih 45 397 0 25 Jun 2019
A Two-Step Graph Convolutional Decoder for Molecule Generation Xavier Bresson T. Laurent 25 60 0 08 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 13 70 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
From Variational to Deterministic Autoencoders Partha Ghosh Mehdi S. M. Sajjadi Antonio Vergari Michael J. Black Bernhard Schölkopf DRL 34 269 0 29 Mar 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
A Comprehensive Survey on Graph Neural Networks Zonghan Wu Shirui Pan Fengwen Chen Guodong Long Chengqi Zhang Philip S. Yu FaML GNN AI4TS AI4CE 163 8,362 0 03 Jan 2019
MIWAE: Deep Generative Modelling and Imputation of Incomplete Data Pierre-Alexandre Mattei J. Frellsen SyDa 25 45 0 06 Dec 2018
Learning Multimodal Graph-to-Graph Translation for Molecular Optimization Wengong Jin Kevin Kaichuang Yang Regina Barzilay Tommi Jaakkola 33 224 0 03 Dec 2018
Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models Daniil Polykovskiy Alexander Zhebrak Benjamín Sánchez-Lengeling Sergey Golovanov Oktai Tatanov ... Simon Johansson Hongming Chen Sergey I. Nikolenko Alán Aspuru-Guzik Alex Zhavoronkov ELM 197 633 0 29 Nov 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
Concept-Oriented Deep Learning: Generative Concept Representations Daniel T. Chang DRL GAN BDL 36 12 0 15 Nov 2018
Molecular Transformer - A Model for Uncertainty-Calibrated Chemical Reaction Prediction P. Schwaller Teodoro Laino John McGuinness A. Horváth Constantine Bekas A. Lee 30 719 0 06 Nov 2018
Generating equilibrium molecules with deep neural networks Niklas W. A. Gebauer M. Gastegger Kristof T. Schütt BDL 19 38 0 26 Oct 2018
Efficiently measuring a quantum device using machine learning D. Lennon H. Moon L. Camenzind Liuqi Yu D. Zumbuhl G. Briggs Michael A. Osborne E. Laird N. Ares 14 67 0 23 Oct 2018
Optimization of Molecules via Deep Reinforcement Learning Zhenpeng Zhou S. Kearnes Li Li R. Zare Patrick F. Riley AI4CE 27 532 0 19 Oct 2018
Encoding Robust Representation for Graph Generation Dongmian Zou Gilad Lerman GNN 27 0 0 28 Sep 2018
Latent Molecular Optimization for Targeted Therapeutic Design Tristan Aumentado-Armstrong 15 41 0 05 Sep 2018
Graph Convolutional Policy Network for Goal-Directed Molecular Graph Generation Jiaxuan You Bowen Liu Rex Ying Vijay S. Pande J. Leskovec GNN 206 885 0 07 Jun 2018
MolGAN: An implicit generative model for small molecular graphs Nicola De Cao Thomas Kipf GNN GAN 35 906 0 30 May 2018
Conditional molecular design with deep generative models Seokho Kang Kyunghyun Cho BDL 175 183 0 30 Apr 2018
Variational Composite Autoencoders Jiangchao Yao Ivor Tsang Ya Zhang BDL DRL 21 0 0 12 Apr 2018
Structured Disentangled Representations Babak Esmaeili Hao Wu Sarthak Jain Alican Bozkurt N. Siddharth Brooks Paige Dana H. Brooks Jennifer Dy Jan-Willem van de Meent OOD CML BDL DRL 28 165 0 06 Apr 2018
Actively Avoiding Nonsense in Generative Models Steve Hanneke Adam Kalai Gautam Kamath Christos Tzamos 11 13 0 20 Feb 2018