Molecular generative model based on conditional variational autoencoder for de novo molecular design

15 June 2018

Papers citing "Molecular generative model based on conditional variational autoencoder for de novo molecular design"

50 / 86 papers shown

Title
Recent Developments in GNNs for Drug Discovery Zhengyu Fang Xiaoge Zhang Anyin Zhao Xiao Li Huiyuan Chen Jing Li 57 0 0 02 Jun 2025
MetaMolGen: A Neural Graph Motif Generation Model for De Novo Molecular Design Zimo Yan Jie Zhang Zheng Xie Chang-rui Liu Yang Liu Yiping Song 115 0 0 22 Apr 2025
Bayesian Flow Is All You Need to Sample Out-of-Distribution Chemical Spaces Nianze Tao OOD OODD BDL 251 0 0 16 Dec 2024
Text-Guided Multi-Property Molecular Optimization with a Diffusion Language Model Yida Xiong Kun Li Jiameng Chen Hongzhi Zhang Di Lin Shirui Pan Wenbin Hu 119 3 0 17 Oct 2024
Rethinking Molecular Design: Integrating Latent Variable and Auto-Regressive Models for Goal Directed Generation Heath Arthur-Loui Amina Mollaysa Michael Krauthammer BDL AI4CE 75 0 0 19 Aug 2024
Uncertainty-enabled machine learning for emulation of regional sea-level change caused by the Antarctic Ice Sheet Myungsoo Yoo Giri Gopalan Matthew J. Hoffman Sophie Coulson Holly Kyeore Han C. Wikle Trevor Hillebrand AI4Cl 58 2 0 21 Jun 2024
Deep Lead Optimization: Leveraging Generative AI for Structural Modification Odin Zhang Haitao Lin Hui Zhang Huifeng Zhao Yufei Huang Yuansheng Huang Dejun Jiang Chang-Yu Hsieh P. Pan Tingjun Hou 103 10 0 30 Apr 2024
A conditional latent autoregressive recurrent model for generation and forecasting of beam dynamics in particle accelerators M. Rautela Alan Williams A. Scheinker 86 4 0 19 Mar 2024
A Practical Guide to Statistical Distances for Evaluating Generative Models in Science Sebastian Bischoff Alana Darcher Michael Deistler Richard Gao Franziska Gerken ... Auguste Schulz Zinovia Stefanidi Shoji Toyota Linda Ulmer Julius Vetter SyDa 63 14 0 19 Mar 2024
CardioGenAI: A Machine Learning-Based Framework for Re-Engineering Drugs for Reduced hERG Liability Gregory W. Kyro Matthew T. Martin Eric D. Watt Victor S. Batista 67 3 0 12 Mar 2024
Advancing Generative Model Evaluation: A Novel Algorithm for Realistic Image Synthesis and Comparison in OCR System Majid Memari Khaled R. Ahmed Shahram Rahimi Noorbakhsh Amiri Golilarz EGVM 77 1 0 27 Feb 2024
A novel molecule generative model of VAE combined with Transformer for unseen structure generation Yasuhiro Yoshikai T. Mizuno Shumpei Nemoto Hiroyuki Kusuhara 42 3 0 19 Feb 2024
Overcoming Order in Autoregressive Graph Generation Edo Cohen-Karlik Eyal Rozenberg Daniel Freedman 77 1 0 04 Feb 2024
Attention Based Molecule Generation via Hierarchical Variational Autoencoder Divahar Sivanesan BDL GAN 25 0 0 18 Jan 2024
Unsupervised Multiple Domain Translation through Controlled Disentanglement in Variational Autoencoder Antonio Almudévar Théo Mariotte Alfonso Ortega Giménez Marie Tahon DRL 67 1 0 17 Jan 2024
Learning from small data sets: Patch-based regularizers in inverse problems for image reconstruction Moritz Piening Fabian Altekrüger J. Hertrich Paul Hagemann Andrea Walther Gabriele Steidl 68 6 0 27 Dec 2023
LLamol: A Dynamic Multi-Conditional Generative Transformer for De Novo Molecular Design Niklas Dobberstein Astrid Maass J. Hamaekers 69 6 0 24 Nov 2023
Data-Driven Score-Based Models for Generating Stable Structures with Adaptive Crystal Cells Arsen Sultanov J. Crivello Tabea Rebafka Nataliya Sokolovska DiffM 75 6 0 16 Oct 2023
Kernel-Elastic Autoencoder for Molecular Design Haote Li Yu Shee B. Allen F. Maschietto Victor S. Batista 78 7 0 12 Oct 2023
Language models in molecular discovery Chaoqi Wang Yibo Jiang Chenghao Yang Han Liu Yuxin Chen 70 7 0 28 Sep 2023
ChemSpaceAL: An Efficient Active Learning Methodology Applied to Protein-Specific Molecular Generation Gregory W. Kyro Anton Morgunov Rafael I. Brent Victor S. Batista 84 16 0 11 Sep 2023
Amortized Global Search for Efficient Preliminary Trajectory Design with Deep Generative Models Anjian Li Amlan Sinha Ryne T. Beeson 114 6 0 07 Aug 2023
Diffusion probabilistic models enhance variational autoencoder for crystal structure generative modeling T. Pakornchote Natthaphon Choomphon-anomakhun Sorrjit Arrerut C. Atthapak S. Khamkaeo Thiparat Chotibut T. Bovornratanaraks DiffM 73 19 0 04 Aug 2023
Deep Demixing: Reconstructing the Evolution of Network Epidemics Boning Li Gojko Cutura A. Swami Santiago Segarra 56 0 0 11 Jun 2023
Coupled Variational Autoencoder Xiaoran Hao Patrick Shafto BDL DRL 74 4 0 05 Jun 2023
Balancing Exploration and Exploitation: Disentangled $β$ -CVAE in De Novo Drug Design Guang Jun Nicholas Ang Deanne Chin Bingquan Shen 74 0 0 02 Jun 2023
Counterfactual Generative Models for Time-Varying Treatments Shenghao Wu Wen-liang Zhou Minshuo Chen Shixiang Zhu DiffM CML 107 8 0 25 May 2023
Conditional variational autoencoder with Gaussian process regression recognition for parametric models Xuehan Zhang Lijian Jiang BDL DRL 37 9 0 16 May 2023
GraphGANFed: A Federated Generative Framework for Graph-Structured Molecules Towards Efficient Drug Discovery Daniel Manu Jingjing Yao Wuji Liu Xiang Sun FedML 78 8 0 11 Apr 2023
Conditional Generative Models are Provably Robust: Pointwise Guarantees for Bayesian Inverse Problems Fabian Altekrüger Paul Hagemann Gabriele Steidl TPM 64 9 0 28 Mar 2023
PrefixMol: Target- and Chemistry-aware Molecule Design via Prefix Embedding Zhangyang Gao Yuqi Hu Cheng Tan Stan Z. Li 124 13 0 14 Feb 2023
Deep learning for size-agnostic inverse design of random-network 3D printed mechanical metamaterials H. Pahlavani Kostas Tsifoutis-Kazolis P. Mody Jie Zhou M. J. Mirzaali A. A. Zadpoor AI4CE 71 41 0 22 Dec 2022
Bidirectional Generation of Structure and Properties Through a Single Molecular Foundation Model Jinho Chang Jong Chul Ye AI4CE 67 36 0 19 Nov 2022
Deep Reinforcement Learning for Inverse Inorganic Materials Design Elton Pan Christopher Karpovich E. Olivetti AI4CE 63 14 0 21 Oct 2022
A Transformer-based Generative Model for De Novo Molecular Design Wenlu Wang Ye Wang Honggang Zhao Simone Sciabola 34 0 0 17 Oct 2022
Computer-Aided Multi-Objective Optimization in Small Molecule Discovery Jenna C. Fromer Connor W. Coley 77 69 0 13 Oct 2022
Modular Flows: Differential Molecular Generation Yogesh Verma Samuel Kaski Markus Heinonen Vikas Garg 90 14 0 12 Oct 2022
Graph Neural Networks for Molecules Yuyang Wang Zijie Li A. Farimani GNN AI4CE 154 28 0 12 Sep 2022
Retrieval-based Controllable Molecule Generation Zichao Wang Weili Nie Zhuoran Qiao Chaowei Xiao Richard Baraniuk Anima Anandkumar 144 43 0 23 Aug 2022
Semi-Supervised Manifold Learning with Complexity Decoupled Chart Autoencoders Stefan C. Schonsheck Scott Mahan T. Klock A. Cloninger Rongjie Lai DRL 69 5 0 22 Aug 2022
Distribution Learning Based on Evolutionary Algorithm Assisted Deep Neural Networks for Imbalanced Image Classification Yudi Zhao K. Hao Chaochen Gu Bing Wei 53 1 0 26 Jul 2022
Exploring Chemical Space with Score-based Out-of-distribution Generation Seul Lee Jaehyeong Jo Sung Ju Hwang OODD 133 81 0 06 Jun 2022
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 80 24 0 01 Jun 2022
Tyger: Task-Type-Generic Active Learning for Molecular Property Prediction Kuangqi Zhou Kaixin Wang Jiashi Feng Jian Tang Tingyang Xu Xinchao Wang 73 1 0 23 May 2022
De novo design of protein target specific scaffold-based Inhibitors via Reinforcement Learning Andrew D. McNaughton Mridula Bontha C. Knutson Jenna A. Pope Neeraj Kumar AI4CE 83 5 0 21 May 2022
Transformers as Neural Augmentors: Class Conditional Sentence Generation via Variational Bayes M. Bilici M. Amasyalı ViT 61 2 0 19 May 2022
Conditional $β$ -VAE for De Novo Molecular Generation Ryan J. Richards A. Groener BDL DRL 99 11 0 01 May 2022
MGCVAE: Multi-objective Inverse Design via Molecular Graph Conditional Variational Autoencoder Myeong-Sung Lee K. Min 67 43 0 14 Feb 2022
Target-aware Molecular Graph Generation Cheng Tan Zhangyang Gao Stan Z. Li 137 25 0 10 Feb 2022
Reinforcement Learning for Personalized Drug Discovery and Design for Complex Diseases: A Systems Pharmacology Perspective Ryan K. Tan Yang Liu Lei Xie 77 2 0 21 Jan 2022