Syntax-Directed Variational Autoencoder for Structured Data

24 February 2018

Steven Skiena

Papers citing "Syntax-Directed Variational Autoencoder for Structured Data"

50 / 172 papers shown

Title
3DLinker: An E(3) Equivariant Variational Autoencoder for Molecular Linker Design Yinan Huang Xing Peng Jianzhu Ma Muhan Zhang BDL 84 52 0 15 May 2022
GPN: A Joint Structural Learning Framework for Graph Neural Networks Qianggang Ding Deheng Ye Tingyang Xu P. Zhao 43 0 0 12 May 2022
Conditional $β$ -VAE for De Novo Molecular Generation Ryan J. Richards A. Groener BDL DRL 96 11 0 01 May 2022
Generating 3D Molecules for Target Protein Binding Meng Liu Youzhi Luo Kanji Uchino Koji Maruhashi Shuiwang Ji 83 121 0 19 Apr 2022
MolGenSurvey: A Systematic Survey in Machine Learning Models for Molecule Design Yuanqi Du Tianfan Fu Jimeng Sun Shengchao Liu AI4CE 185 90 0 28 Mar 2022
Data-Efficient Graph Grammar Learning for Molecular Generation Minghao Guo Veronika Thost Beichen Li Payel Das Jie Chen Wojciech Matusik 84 37 0 15 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 124 75 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 80 3 0 01 Mar 2022
Interpretable Molecular Graph Generation via Monotonic Constraints Yuanqi Du Xiaojie Guo Amarda Shehu Liang Zhao 110 19 0 28 Feb 2022
Knowledge-informed Molecular Learning: A Survey on Paradigm Transfer Yin Fang Zhuo Chen Xiaohui Fan Qiang Zhang 110 3 0 17 Feb 2022
Local Latent Space Bayesian Optimization over Structured Inputs Natalie Maus Haydn Thomas Jones Juston Moore Matt J. Kusner John Bradshaw Jacob R. Gardner BDL 118 72 0 28 Jan 2022
Improving VAE based molecular representations for compound property prediction Ani Tevosyan L. Khondkaryan Hrant Khachatrian G. Tadevosyan L. Apresyan N. Babayan H. Stopper Zaven Navoyan DRL 60 9 0 13 Jan 2022
A Comprehensive Analytical Survey on Unsupervised and Semi-Supervised Graph Representation Learning Methods Md. Khaledur Rahman A. Azad AI4TS 50 3 0 20 Dec 2021
Permutation Equivariant Generative Adversarial Networks for Graphs Yoann Boget Magda Gregorova Alexandros Kalousis GAN 24 0 0 07 Dec 2021
Keeping it Simple: Language Models can learn Complex Molecular Distributions Daniel Flam-Shepherd Kevin Zhu A. Aspuru‐Guzik 225 152 0 06 Dec 2021
HelixMO: Sample-Efficient Molecular Optimization in Scene-Sensitive Latent Space Zhiyuan Chen Xiaomin Fang Zixu Hua Yueyang Huang Fan Wang Hua Wu MedIm 50 2 0 30 Nov 2021
Molecular Attributes Transfer from Non-Parallel Data Shuangjia Zheng Ying Song Zhang Pan Chengtao Li Le Song Yuedong Yang 36 0 0 30 Nov 2021
Combining Latent Space and Structured Kernels for Bayesian Optimization over Combinatorial Spaces Aryan Deshwal J. Doppa BDL 97 44 0 01 Nov 2021
Neural Program Generation Modulo Static Analysis Rohan Mukherjee Yeming Wen Dipak Chaudhari Thomas W. Reps Swarat Chaudhuri C. Jermaine 79 25 0 26 Oct 2021
Scalable deeper graph neural networks for high-performance materials property prediction Sadman Sadeed Omee Steph-Yves M. Louis Nihang Fu Lai Wei Sourin Dey Rongzhi Dong Qinyang Li Jianjun Hu 132 77 0 25 Sep 2021
Differentiable Scaffolding Tree for Molecular Optimization Tianfan Fu Wenhao Gao Cao Xiao Jacob Yasonik Connor W. Coley Jimeng Sun 97 78 0 22 Sep 2021
Deep Denerative Models for Drug Design and Response Karina Zadorozhny Lada Nuzhna AI4CE 47 1 0 14 Sep 2021
Improving black-box optimization in VAE latent space using decoder uncertainty Pascal Notin José Miguel Hernández-Lobato Y. Gal 162 62 0 30 Jun 2021
Learning Space Partitions for Path Planning Kevin Kaichuang Yang Tianjun Zhang Chris Cummins Brandon Cui Benoit Steiner Linnan Wang Joseph E. Gonzalez Dan Klein Yuandong Tian 79 11 0 19 Jun 2021
Artificial Intelligence in Drug Discovery: Applications and Techniques Jianyuan Deng Zhibo Yang Iwao Ojima Dimitris Samaras Fusheng Wang AI4TS 124 112 0 09 Jun 2021
Augmenting Molecular Deep Generative Models with Topological Data Analysis Representations Yair Schiff Vijil Chenthamarakshan Samuel C. Hoffman Karthikeyan N. Ramamurthy Payel Das MedIm 60 10 0 08 Jun 2021
Semantically Adversarial Scenario Generation with Explicit Knowledge Guidance Wenhao Ding Hao-ming Lin Yue Liu Ding Zhao GAN 120 1 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 93 54 0 07 Jun 2021
A generative model for molecule generation based on chemical reaction trees Dai Hai Nguyen Koji Tsuda 76 20 0 07 Jun 2021
Spatial Graph Attention and Curiosity-driven Policy for Antiviral Drug Discovery Yulun Wu Mikaela Cashman Nicholas Choma E. Prates V. G. M. Vergara ... M. Head Rick L. Stevens Peter Nugent Daniel A. Jacobson James B. Brown GNN 91 10 0 04 Jun 2021
Polygrammar: Grammar for Digital Polymer Representation and Generation Minghao Guo Wan Shou L. Makatura Timothy Erps Michael Foshey Wojciech Matusik 50 25 0 05 May 2021
ast2vec: Utilizing Recursive Neural Encodings of Python Programs Benjamin Paassen Jessica McBroom Bryn Jeffries I. Koprinska K. Yacef 114 9 0 22 Mar 2021
MolGrow: A Graph Normalizing Flow for Hierarchical Molecular Generation Maksim Kuznetsov Daniil Polykovskiy 84 43 0 03 Feb 2021
GraphDF: A Discrete Flow Model for Molecular Graph Generation Youzhi Luo Keqiang Yan Shuiwang Ji DRL 265 200 0 01 Feb 2021
A reproducibility study of "Augmenting Genetic Algorithms with Deep Neural Networks for Exploring the Chemical Space" Kevin Maik Jablonka Fergus Mcilwaine S. Garcia B. Smit Brian Yoo 30 3 0 01 Feb 2021
GraphEBM: Molecular Graph Generation with Energy-Based Models Meng Liu Keqiang Yan Bora Oztekin Shuiwang Ji 98 88 0 31 Jan 2021
Deep Graph Generators: A Survey Faezeh Faez Yassaman Ommi M. Baghshah Hamid R. Rabiee GNN AI4CE 117 58 0 31 Dec 2020
Building LEGO Using Deep Generative Models of Graphs Rylee Thompson Elahe Ghalebi Terrance Devries Graham W. Taylor GAN AI4CE 83 20 0 21 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 105 56 0 21 Dec 2020
Molecular graph generation with Graph Neural Networks P. Bongini Monica Bianchini F. Scarselli GNN 116 144 0 14 Dec 2020
Recursive Tree Grammar Autoencoders Benjamin Paassen I. Koprinska K. Yacef 43 8 0 03 Dec 2020
Reinforced Molecular Optimization with Neighborhood-Controlled Grammars Chenchen Xu Qiao Liu Minlie Huang Tao Jiang GNN OffRL 56 20 0 14 Nov 2020
Polymers for Extreme Conditions Designed Using Syntax-Directed Variational Autoencoders Rohit Batra H. Dai T. D. Huan Lihua Chen Chiho Kim Will R. Gutekunst Le Song R. Ramprasad 31 75 0 04 Nov 2020
Controlled Molecule Generator for Optimizing Multiple Chemical Properties Bonggun Shin Sungsoo Park Jinyeong Bak Joyce C. Ho 77 15 0 26 Oct 2020
Learning a Continuous Representation of 3D Molecular Structures with Deep Generative Models Matthew Ragoza Tomohide Masuda D. Koes DiffM MedIm 158 32 0 17 Oct 2020
Generating 3D Molecular Structures Conditional on a Receptor Binding Site with Deep Generative Models Tomohide Masuda Matthew Ragoza D. Koes DiffM 91 55 0 16 Oct 2020
Disentangled Dynamic Graph Deep Generation Wenbin Zhang Liming Zhang Dieter Pfoser Liang Zhao 66 37 0 14 Oct 2020
3DMolNet: A Generative Network for Molecular Structures V. Nesterov Mario Wieser Volker Roth AI4CE 231 33 0 08 Oct 2020
MIMOSA: Multi-constraint Molecule Sampling for Molecule Optimization Tianfan Fu Cao Xiao Xinhao Li Lucas Glass Jimeng Sun 125 81 0 05 Oct 2020
Goal-directed Generation of Discrete Structures with Conditional Generative Models Amina Mollaysa Brooks Paige Alexandros Kalousis 96 9 0 05 Oct 2020