Syntax-Directed Variational Autoencoder for Structured Data

24 February 2018

Steven Skiena

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

50 / 67 papers shown

Title
GraphXForm: Graph transformer for computer-aided molecular design Jonathan Pirnay Jan G. Rittig Alexander B. Wolf Martin Grohe Jakob Burger Alexander Mitsos D. G. Grimm AI4CE 53 1 0 03 Nov 2024
GP-MoLFormer: A Foundation Model For Molecular Generation Jerret Ross Brian M. Belgodere Samuel C. Hoffman Vijil Chenthamarakshan Youssef Mroueh Payel Das Payel Das 38 5 0 04 Apr 2024
Overcoming Order in Autoregressive Graph Generation Edo Cohen-Karlik Eyal Rozenberg Daniel Freedman 34 1 0 04 Feb 2024
High-Dimensional Bayesian Optimization via Semi-Supervised Learning with Optimized Unlabeled Data Sampling Y. Yin Yu Wang Gang Xu 26 4 0 04 May 2023
A Comprehensive Survey of AI-Generated Content (AIGC): A History of Generative AI from GAN to ChatGPT Yihan Cao Siyu Li Yixin Liu Zhiling Yan Yutong Dai Philip S. Yu Lichao Sun 29 507 0 07 Mar 2023
GraphVF: Controllable Protein-Specific 3D Molecule Generation with Variational Flow Fangce Sun Zhihao Zhan Hongyu Guo Ming Zhang Jian Tang 26 6 0 23 Feb 2023
Knowledge-augmented Graph Machine Learning for Drug Discovery: A Survey from Precision to Interpretability Zhiqiang Zhong A. Barkova Davide Mottin 24 8 0 16 Feb 2023
Conditional Diffusion Based on Discrete Graph Structures for Molecular Graph Generation Han Huang Leilei Sun Bowen Du Weifeng Lv 45 40 0 01 Jan 2023
Improving Molecule Properties Through 2-Stage VAE Chenghui Zhou Barnabás Póczós DRL 28 1 0 06 Dec 2022
An efficient graph generative model for navigating ultra-large combinatorial synthesis libraries Aryan Pedawi P. Gniewek Chao-Ling Chang Brandon M. Anderson H. V. D. Bedem 34 5 0 19 Oct 2022
Modular Flows: Differential Molecular Generation Yogesh Verma Samuel Kaski Markus Heinonen Vikas K. Garg 29 14 0 12 Oct 2022
Equivariant Energy-Guided SDE for Inverse Molecular Design Fan Bao Min Zhao Zhongkai Hao Pei‐Yun Li Chongxuan Li Jun Zhu DiffM 187 64 0 30 Sep 2022
GLSO: Grammar-guided Latent Space Optimization for Sample-efficient Robot Design Automation Jiaheng Hu Julian Whiman Howie Choset 36 14 0 23 Sep 2022
Probabilistic Generative Transformer Language models for Generative Design of Molecules Lai Wei Nihang Fu Yuqi Song Qian Wang Jianjun Hu AI4CE 33 11 0 20 Sep 2022
MDM: Molecular Diffusion Model for 3D Molecule Generation Lei Huang Hengtong Zhang Tingyang Xu Ka-Chun Wong DiffM 20 81 0 13 Sep 2022
A Molecular Multimodal Foundation Model Associating Molecule Graphs with Natural Language Bing-Huang Su Dazhao Du Zhao-Qing Yang Yujie Zhou Jiangmeng Li Anyi Rao Haoran Sun Zhiwu Lu Ji-Rong Wen 44 107 0 12 Sep 2022
String-based Molecule Generation via Multi-decoder VAE Kisoo Kwon Kuhwan Jung Jung-Geun Park Hwidong Na Jinwoo Shin DRL 34 2 0 23 Aug 2022
Graph neural networks for materials science and chemistry Patrick Reiser Marlen Neubert André Eberhard Luca Torresi Chen Zhou ... Houssam Metni Clint van Hoesel Henrik Schopmans T. Sommer Pascal Friederich GNN AI4CE 50 373 0 05 Aug 2022
LIMO: Latent Inceptionism for Targeted Molecule Generation Peter Eckmann Kunyang Sun Bo-Lu Zhao Mudong Feng Michael K. Gilson Rose Yu BDL 43 44 0 17 Jun 2022
3DLinker: An E(3) Equivariant Variational Autoencoder for Molecular Linker Design Yinan Huang Xing Peng Jianzhu Ma Muhan Zhang BDL 30 47 0 15 May 2022
Conditional $β$ -VAE for De Novo Molecular Generation Ryan J. Richards A. Groener BDL DRL 24 10 0 01 May 2022
MolGenSurvey: A Systematic Survey in Machine Learning Models for Molecule Design Yuanqi Du Tianfan Fu Jimeng Sun Shengchao Liu AI4CE 31 86 0 28 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 31 67 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 32 3 0 01 Mar 2022
Interpretable Molecular Graph Generation via Monotonic Constraints Yuanqi Du Xiaojie Guo Amarda Shehu Liang Zhao 63 19 0 28 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 51 69 0 28 Jan 2022
Neural Program Generation Modulo Static Analysis Rohan Mukherjee Yeming Wen Dipak Chaudhari Thomas W. Reps Swarat Chaudhuri C. Jermaine 30 24 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 70 73 0 25 Sep 2021
Differentiable Scaffolding Tree for Molecular Optimization Tianfan Fu Wenhao Gao Cao Xiao Jacob Yasonik Connor W. Coley Jimeng Sun 25 75 0 22 Sep 2021
Improving black-box optimization in VAE latent space using decoder uncertainty Pascal Notin José Miguel Hernández-Lobato Y. Gal 29 61 0 30 Jun 2021
Artificial Intelligence in Drug Discovery: Applications and Techniques Jianyuan Deng Zhibo Yang Iwao Ojima Dimitris Samaras Fusheng Wang AI4TS 23 100 0 09 Jun 2021
JANUS: Parallel Tempered Genetic Algorithm Guided by Deep Neural Networks for Inverse Molecular Design AkshatKumar Nigam R. Pollice Alán Aspuru-Guzik 29 51 0 07 Jun 2021
Polygrammar: Grammar for Digital Polymer Representation and Generation Minghao Guo Wan Shou L. Makatura Timothy Erps Michael Foshey Wojciech Matusik 32 24 0 05 May 2021
ast2vec: Utilizing Recursive Neural Encodings of Python Programs Benjamin Paassen Jessica McBroom Bryn Jeffries I. Koprinska K. Yacef 16 9 0 22 Mar 2021
GraphDF: A Discrete Flow Model for Molecular Graph Generation Youzhi Luo Keqiang Yan Shuiwang Ji DRL 185 187 0 01 Feb 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 51 56 0 21 Dec 2020
Generating 3D Molecular Structures Conditional on a Receptor Binding Site with Deep Generative Models Tomohide Masuda Matthew Ragoza D. Koes DiffM 34 52 0 16 Oct 2020
Attribute Propagation Network for Graph Zero-shot Learning Lu Liu Dinesh Manocha Guodong Long Jing Jiang Chengqi Zhang VLM 27 75 0 24 Sep 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-Yue Wang BDL 25 280 0 17 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 35 46 0 09 Jun 2020
Reinforcement Learning for Molecular Design Guided by Quantum Mechanics G. Simm Robert Pinsler José Miguel Hernández-Lobato AI4CE 18 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
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
CORE: Automatic Molecule Optimization Using Copy & Refine Strategy Tianfan Fu Cao Xiao Jimeng Sun 31 63 0 23 Nov 2019
A Generative Model for Molecular Distance Geometry G. Simm José Miguel Hernández-Lobato GAN 24 107 0 25 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 13 107 0 06 Jul 2019
Mixed-Variable Bayesian Optimization Erik A. Daxberger Anastasia Makarova M. Turchetta Andreas Krause 16 51 0 02 Jul 2019