Multi-Objective De Novo Drug Design with Conditional Graph Generative Model

18 January 2018

Papers citing "Multi-Objective De Novo Drug Design with Conditional Graph Generative Model"

38 / 38 papers shown

Title
Multi-Objective-Guided Discrete Flow Matching for Controllable Biological Sequence Design Tong Chen Yinuo Zhang Sophia Tang Pranam Chatterjee 31 0 0 11 May 2025
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 51 1 0 03 Nov 2024
Chemistry-Inspired Diffusion with Non-Differentiable Guidance Yuchen Shen Chenhao Zhang Sijie Fu Chenghui Zhou Newell Washburn Barnabás Póczos 50 0 0 09 Oct 2024
A Bayesian Flow Network Framework for Chemistry Tasks Nianze Tao Minori Abe BDL 29 2 0 28 Jul 2024
Leveraging Active Subspaces to Capture Epistemic Model Uncertainty in Deep Generative Models for Molecular Design A. N. M. N. Abeer Sanket R. Jantre Nathan M. Urban Byung-Jun Yoon 44 1 0 30 Apr 2024
Symmetric Replay Training: Enhancing Sample Efficiency in Deep Reinforcement Learning for Combinatorial Optimization Hyeon-Seob Kim Minsu Kim Sungsoo Ahn Jinkyoo Park OffRL 39 7 0 02 Jun 2023
AlignGraph: A Group of Generative Models for Graphs Kimia Shayestehfard Dana Brooks Stratis Ioannidis 21 0 0 26 Jan 2023
NVDiff: Graph Generation through the Diffusion of Node Vectors Xiaohui Chen Yukun Li Aonan Zhang Liping Liu DiffM 17 21 0 19 Nov 2022
Computer-Aided Multi-Objective Optimization in Small Molecule Discovery Jenna C. Fromer Connor W. Coley 21 66 0 13 Oct 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 39 370 0 05 Aug 2022
Topology-Driven Generative Completion of Lacunae in Molecular Data Dmitry Zubarev Petar Ristoski 18 0 0 29 Jul 2022
LIMO: Latent Inceptionism for Targeted Molecule Generation Peter Eckmann Kunyang Sun Bo-Lu Zhao Mudong Feng Michael K. Gilson Rose Yu BDL 41 44 0 17 Jun 2022
MolGenSurvey: A Systematic Survey in Machine Learning Models for Molecule Design Yuanqi Du Tianfan Fu Jimeng Sun Shengchao Liu AI4CE 28 86 0 28 Mar 2022
Gransformer: Transformer-based Graph Generation Ahmad Khajenezhad Seyed Ali Osia Mahmood Karimian H. Beigy 14 2 0 25 Mar 2022
MGCVAE: Multi-objective Inverse Design via Molecular Graph Conditional Variational Autoencoder Myeong-Sung Lee K. Min 33 41 0 14 Feb 2022
Score-based Generative Modeling of Graphs via the System of Stochastic Differential Equations Jaehyeong Jo Seul Lee Sung Ju Hwang DiffM 22 210 0 05 Feb 2022
Biases in In Silico Evaluation of Molecular Optimization Methods and Bias-Reduced Evaluation Methodology Hiroshi Kajino Kohei Miyaguchi Takayuki Osogami 59 1 0 28 Jan 2022
Top-N: Equivariant set and graph generation without exchangeability Clément Vignac P. Frossard BDL 63 34 0 05 Oct 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
Molecule Generation by Principal Subgraph Mining and Assembling Xiangzhe Kong Wenbing Huang Zhixing Tan Yang Liu GNN 21 45 0 29 Jun 2021
Artificial Intelligence in Drug Discovery: Applications and Techniques Jianyuan Deng Zhibo Yang Iwao Ojima Dimitris Samaras Fusheng Wang AI4TS 21 99 0 09 Jun 2021
Evening the Score: Targeting SARS-CoV-2 Protease Inhibition in Graph Generative Models for Therapeutic Candidates Jenna A. Bilbrey Logan T. Ward Sutanay Choudhury Neeraj Kumar Ganesh Sivaraman 13 1 0 07 May 2021
Learning to design drug-like molecules in three-dimensional space using deep generative models Yibo Li Jianfeng Pei L. Lai DiffM 32 111 0 17 Apr 2021
MARS: Markov Molecular Sampling for Multi-objective Drug Discovery Yutong Xie Chence Shi Hao Zhou Yuwei Yang Weinan Zhang Yong Yu Lei Li 21 138 0 18 Mar 2021
Benchmarking Deep Graph Generative Models for Optimizing New Drug Molecules for COVID-19 Logan T. Ward Jenna A. Bilbrey Sutanay Choudhury Neeraj Kumar Ganesh Sivaraman GNN 21 3 0 09 Feb 2021
A Deep Generative Model for Molecule Optimization via One Fragment Modification Ziqi Chen Martin Renqiang Min S. Parthasarathy Xia Ning 21 61 0 08 Dec 2020
Symmetry-Aware Actor-Critic for 3D Molecular Design G. Simm Robert Pinsler Gábor Csányi José Miguel Hernández-Lobato AI4CE 26 64 0 25 Nov 2020
A Systematic Survey on Deep Generative Models for Graph Generation Xiaojie Guo Liang Zhao MedIm 35 146 0 13 Jul 2020
Molecular Generative Model Based On Adversarially Regularized Autoencoder S. Hong Jaechang Lim Seongok Ryu W. Kim GAN DRL GNN 26 63 0 13 Nov 2019
DeepScaffold: a comprehensive tool for scaffold-based de novo drug discovery using deep learning Yibo Li Jianxing Hu Yanxing Wang Jielong Zhou L. Zhang Zhenming Liu 22 92 0 20 Aug 2019
Symmetry-adapted generation of 3d point sets for the targeted discovery of molecules Niklas W. A. Gebauer M. Gastegger Kristof T. Schütt 13 201 0 02 Jun 2019
MolecularRNN: Generating realistic molecular graphs with optimized properties Mariya Popova Mykhailo Shvets Junier Oliva Olexandr Isayev GNN 27 164 0 31 May 2019
Learning Multimodal Graph-to-Graph Translation for Molecular Optimization Wengong Jin Kevin Kaichuang Yang Regina Barzilay Tommi Jaakkola 30 224 0 03 Dec 2018
GuacaMol: Benchmarking Models for De Novo Molecular Design Nathan Brown Marco Fiscato Marwin H. S. Segler Alain C. Vaucher ELM 29 691 0 22 Nov 2018
Graph Convolutional Policy Network for Goal-Directed Molecular Graph Generation Jiaxuan You Bowen Liu Rex Ying Vijay S. Pande J. Leskovec GNN 203 885 0 07 Jun 2018
MolGAN: An implicit generative model for small molecular graphs Nicola De Cao Thomas Kipf GNN GAN 13 906 0 30 May 2018
Constrained Bayesian Optimization for Automatic Chemical Design Ryan-Rhys Griffiths José Miguel Hernández-Lobato BDL 37 76 0 16 Sep 2017
MoleculeNet: A Benchmark for Molecular Machine Learning Zhenqin Wu Bharath Ramsundar Evan N. Feinberg Joseph Gomes C. Geniesse Aneesh S. Pappu K. Leswing Vijay S. Pande OOD 169 1,775 0 02 Mar 2017