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Syntax-Directed Variational Autoencoder for Structured Data

Syntax-Directed Variational Autoencoder for Structured Data

H. Dai
Yingtao Tian
Bo Dai
Steven Skiena
Le Song
ArXiv (abs)PDFHTML

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

50 / 172 papers shown
Title
Heterophily-informed Message Passing
Heterophily-informed Message Passing
Haishan Wang
Arno Solin
Vikas Garg
128
0
0
28 Apr 2025
Inversion-based Latent Bayesian Optimization
Inversion-based Latent Bayesian Optimization
Jaewon Chu
Jinyoung Park
Seunghun Lee
H. Kim
BDL
32
4
0
08 Nov 2024
Pathway-Guided Optimization of Deep Generative Molecular Design Models for Cancer Therapy
Pathway-Guided Optimization of Deep Generative Molecular Design Models for Cancer Therapy
Alif Bin Abdul Qayyum
S. Mertins
Amanda K. Paulson
Nathan M. Urban
Byung-Jun Yoon
69
0
0
05 Nov 2024
GraphXForm: Graph transformer for computer-aided molecular design
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
159
1
0
03 Nov 2024
Text-guided Diffusion Model for 3D Molecule Generation
Text-guided Diffusion Model for 3D Molecule Generation
Yanchen Luo
Sihang Li
Changhao Nai
Zhiyuan Liu
Jiancan Wu
An Zhang
Wenjie Du
Xiang Wang
79
7
0
04 Oct 2024
G2T-LLM: Graph-to-Tree Text Encoding for Molecule Generation with Fine-Tuned Large Language Models
G2T-LLM: Graph-to-Tree Text Encoding for Molecule Generation with Fine-Tuned Large Language Models
Zhaoning Yu
Xiangyang Xu
Hongyang Gao
60
2
0
03 Oct 2024
When Molecular GAN Meets Byte-Pair Encoding
When Molecular GAN Meets Byte-Pair Encoding
Huidong Tang
Chen Li
Yasuhiko Morimoto
62
0
0
29 Sep 2024
Improved Image Classification with Manifold Neural Networks
Improved Image Classification with Manifold Neural Networks
Caio F. Deberaldini Netto
Zhiyang Wang
Luana Ruiz
AI4CE
68
0
0
19 Sep 2024
Rethinking Molecular Design: Integrating Latent Variable and Auto-Regressive Models for Goal Directed Generation
Rethinking Molecular Design: Integrating Latent Variable and Auto-Regressive Models for Goal Directed Generation
Heath Arthur-Loui
Amina Mollaysa
Michael Krauthammer
BDLAI4CE
66
0
0
19 Aug 2024
Instruction-Based Molecular Graph Generation with Unified Text-Graph Diffusion Model
Instruction-Based Molecular Graph Generation with Unified Text-Graph Diffusion Model
Yuran Xiang
Haiteng Zhao
Chang Ma
Zhi-Hong Deng
76
1
0
19 Aug 2024
Leveraging Latent Evolutionary Optimization for Targeted Molecule Generation
Leveraging Latent Evolutionary Optimization for Targeted Molecule Generation
Siddartha Reddy N
Sai Prakash MV
V. Varun
Vishal Vaddina
Saisubramaniam Gopalakrishnan
92
0
0
02 Jul 2024
Data-Efficient Molecular Generation with Hierarchical Textual Inversion
Data-Efficient Molecular Generation with Hierarchical Textual Inversion
Seojin Kim
Jaehyun Nam
Sihyun Yu
Younghoon Shin
Jinwoo Shin
110
3
0
05 May 2024
Mixed Continuous and Categorical Flow Matching for 3D De Novo Molecule Generation
Mixed Continuous and Categorical Flow Matching for 3D De Novo Molecule Generation
Ian Dunn
D. Koes
BDLDiffM
95
15
0
30 Apr 2024
GP-MoLFormer: A Foundation Model For Molecular Generation
GP-MoLFormer: A Foundation Model For Molecular Generation
Jerret Ross
Brian M. Belgodere
Samuel C. Hoffman
Vijil Chenthamarakshan
Youssef Mroueh
Payel Das
Payel Das
96
7
0
04 Apr 2024
A Survey of Generative AI for de novo Drug Design: New Frontiers in Molecule and Protein Generation
A Survey of Generative AI for de novo Drug Design: New Frontiers in Molecule and Protein Generation
Xiangru Tang
Howard Dai
Elizabeth Knight
Fang Wu
Yunyang Li
Tianxiao Li
Mark B. Gerstein
96
31
0
13 Feb 2024
Overcoming Order in Autoregressive Graph Generation
Overcoming Order in Autoregressive Graph Generation
Edo Cohen-Karlik
Eyal Rozenberg
Daniel Freedman
75
1
0
04 Feb 2024
Graph-Induced Syntactic-Semantic Spaces in Transformer-Based Variational AutoEncoders
Graph-Induced Syntactic-Semantic Spaces in Transformer-Based Variational AutoEncoders
Yingji Zhang
Marco Valentino
Danilo S. Carvalho
Ian Pratt-Hartmann
André Freitas
DRL
76
7
0
14 Nov 2023
Advancing Bayesian Optimization via Learning Correlated Latent Space
Advancing Bayesian Optimization via Learning Correlated Latent Space
Seunghun Lee
Jaewon Chu
S. Kim
Juyeon Ko
Hyunwoo J. Kim
BDL
134
8
0
31 Oct 2023
Hierarchical Grammar-Induced Geometry for Data-Efficient Molecular Property Prediction
Hierarchical Grammar-Induced Geometry for Data-Efficient Molecular Property Prediction
Minghao Guo
Veronika Thost
Samuel W Song
A. Balachandran
Payel Das
Jie Chen
Wojciech Matusik
AI4CE
69
0
0
04 Sep 2023
Objective-Agnostic Enhancement of Molecule Properties via Multi-Stage VAE
Objective-Agnostic Enhancement of Molecule Properties via Multi-Stage VAE
Chenghui Zhou
Barnabás Póczós
66
2
0
24 Aug 2023
Target-aware Variational Auto-encoders for Ligand Generation with Multimodal Protein Representation Learning
Target-aware Variational Auto-encoders for Ligand Generation with Multimodal Protein Representation Learning
Haoxiang Luo
Gang Sun
72
2
0
02 Aug 2023
Empowering Molecule Discovery for Molecule-Caption Translation with Large Language Models: A ChatGPT Perspective
Empowering Molecule Discovery for Molecule-Caption Translation with Large Language Models: A ChatGPT Perspective
Jiatong Li
Yunqing Liu
Wenqi Fan
Xiao Wei
Hui Liu
Jiliang Tang
Qing Li
98
95
0
11 Jun 2023
Grammar Prompting for Domain-Specific Language Generation with Large Language Models
Grammar Prompting for Domain-Specific Language Generation with Large Language Models
Bailin Wang
Zi Wang
Xuezhi Wang
Yuan Cao
Rif A. Saurous
Yoon Kim
ReLMLRM
117
59
0
30 May 2023
RGCVAE: Relational Graph Conditioned Variational Autoencoder for Molecule Design
RGCVAE: Relational Graph Conditioned Variational Autoencoder for Molecule Design
Davide Rigoni
Nicoló Navarin
A. Sperduti
BDL
42
2
0
19 May 2023
Coarse-to-Fine: a Hierarchical Diffusion Model for Molecule Generation in 3D
Coarse-to-Fine: a Hierarchical Diffusion Model for Molecule Generation in 3D
Yiran Zhou
Yuxuan Song
Minkai Xu
Jingjing Gong
B. Gao
Hao Zhou
Weiying Ma
Yanyan Lan
DiffM
107
18
0
05 May 2023
High-Dimensional Bayesian Optimization via Semi-Supervised Learning with Optimized Unlabeled Data Sampling
High-Dimensional Bayesian Optimization via Semi-Supervised Learning with Optimized Unlabeled Data Sampling
Y. Yin
Yu Wang
Gang Xu
104
4
0
04 May 2023
Modeling and design of heterogeneous hierarchical bioinspired spider web structures using generative deep learning and additive manufacturing
Modeling and design of heterogeneous hierarchical bioinspired spider web structures using generative deep learning and additive manufacturing
Wei Lu
Nicolas A. Lee
Markus J. Buehler
AI4CE
59
1
0
11 Apr 2023
A Comprehensive Survey of AI-Generated Content (AIGC): A History of Generative AI from GAN to ChatGPT
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
105
554
0
07 Mar 2023
GraphVF: Controllable Protein-Specific 3D Molecule Generation with Variational Flow
GraphVF: Controllable Protein-Specific 3D Molecule Generation with Variational Flow
Fangce Sun
Zhihao Zhan
Hongyu Guo
Ming Zhang
Jian Tang
73
6
0
23 Feb 2023
Efficient Generator of Mathematical Expressions for Symbolic Regression
Efficient Generator of Mathematical Expressions for Symbolic Regression
Sebastian Mežnar
Jannis Brugger
L. Todorovski
75
13
0
20 Feb 2023
Knowledge-augmented Graph Machine Learning for Drug Discovery: A Survey from Precision to Interpretability
Knowledge-augmented Graph Machine Learning for Drug Discovery: A Survey from Precision to Interpretability
Zhiqiang Zhong
A. Barkova
Davide Mottin
85
8
0
16 Feb 2023
3D Molecular Generation via Virtual Dynamics
3D Molecular Generation via Virtual Dynamics
Shuqi Lu
Lin Yao
X. Chen
Hang Zheng
Di He
Guolin Ke
DiffM
61
7
0
12 Feb 2023
Conditional Diffusion Based on Discrete Graph Structures for Molecular Graph Generation
Conditional Diffusion Based on Discrete Graph Structures for Molecular Graph Generation
Han Huang
Leilei Sun
Bowen Du
Weifeng Lv
127
43
0
01 Jan 2023
Improving Molecule Properties Through 2-Stage VAE
Improving Molecule Properties Through 2-Stage VAE
Chenghui Zhou
Barnabás Póczós
DRL
78
1
0
06 Dec 2022
An open unified deep graph learning framework for discovering drug leads
An open unified deep graph learning framework for discovering drug leads
Yueming Yin
Haifeng Hu
Zhen Yang
Jitao Yang
Chun Jimmie Ye
Jiansheng Wu
W. Goh
75
0
0
06 Dec 2022
Learning Markov Random Fields for Combinatorial Structures via Sampling through Lovász Local Lemma
Learning Markov Random Fields for Combinatorial Structures via Sampling through Lovász Local Lemma
Nan Jiang
Yi Gu
Yexiang Xue
48
0
0
01 Dec 2022
An efficient graph generative model for navigating ultra-large combinatorial synthesis libraries
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
65
5
0
19 Oct 2022
Modular Flows: Differential Molecular Generation
Modular Flows: Differential Molecular Generation
Yogesh Verma
Samuel Kaski
Markus Heinonen
Vikas Garg
88
14
0
12 Oct 2022
Equivariant Energy-Guided SDE for Inverse Molecular Design
Equivariant Energy-Guided SDE for Inverse Molecular Design
Fan Bao
Min Zhao
Zhongkai Hao
Pei‐Yun Li
Chongxuan Li
Jun Zhu
DiffM
272
67
0
30 Sep 2022
GLSO: Grammar-guided Latent Space Optimization for Sample-efficient Robot Design Automation
GLSO: Grammar-guided Latent Space Optimization for Sample-efficient Robot Design Automation
Jiaheng Hu
Julian Whiman
Howie Choset
85
16
0
23 Sep 2022
Probabilistic Generative Transformer Language models for Generative Design of Molecules
Probabilistic Generative Transformer Language models for Generative Design of Molecules
Lai Wei
Nihang Fu
Yuqi Song
Qian Wang
Jianjun Hu
AI4CE
82
12
0
20 Sep 2022
MDM: Molecular Diffusion Model for 3D Molecule Generation
MDM: Molecular Diffusion Model for 3D Molecule Generation
Lei Huang
Hengtong Zhang
Tingyang Xu
Ka-Chun Wong
DiffM
106
87
0
13 Sep 2022
A Molecular Multimodal Foundation Model Associating Molecule Graphs with Natural Language
A Molecular Multimodal Foundation Model Associating Molecule Graphs with Natural Language
Fuchun Sun
Dazhao Du
Zhao-Qing Yang
Yujie Zhou
Jiangmeng Li
Anyi Rao
Haoran Sun
Zhiwu Lu
Ji-Rong Wen
142
113
0
12 Sep 2022
Large-Scale Auto-Regressive Modeling Of Street Networks
Large-Scale Auto-Regressive Modeling Of Street Networks
Michael Birsak
Tom Kelly
W. Para
Peter Wonka
GNNAI4TS
28
6
0
01 Sep 2022
String-based Molecule Generation via Multi-decoder VAE
String-based Molecule Generation via Multi-decoder VAE
Kisoo Kwon
Kuhwan Jung
Jung-Geun Park
Hwidong Na
Jinwoo Shin
DRL
50
2
0
23 Aug 2022
Semi-Supervised Junction Tree Variational Autoencoder for Molecular Property Prediction
Semi-Supervised Junction Tree Variational Autoencoder for Molecular Property Prediction
Atia Hamidizadeh
Tony Shen
Martin Ester
DRL
126
0
0
10 Aug 2022
Graph neural networks for materials science and chemistry
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
GNNAI4CE
125
419
0
05 Aug 2022
LIMO: Latent Inceptionism for Targeted Molecule Generation
LIMO: Latent Inceptionism for Targeted Molecule Generation
Peter Eckmann
Kunyang Sun
Bo Zhao
Mudong Feng
Michael K. Gilson
Rose Yu
BDL
99
49
0
17 Jun 2022
Exploring Representation of Horn Clauses using GNNs (Extended Technical Report)
Exploring Representation of Horn Clauses using GNNs (Extended Technical Report)
Chencheng Liang
P. Rümmer
Marc Brockschmidt
61
1
0
14 Jun 2022
Graph Machine Learning for Design of High-Octane Fuels
Graph Machine Learning for Design of High-Octane Fuels
Jan G. Rittig
Martin Ritzert
Artur M. Schweidtmann
Stefanie Winkler
Jana M. Weber
P. Morsch
K. Heufer
Martin Grohe
Alexander Mitsos
Manuel Dahmen
76
24
0
01 Jun 2022

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