Conditional molecular design with deep generative models

30 April 2018

Papers citing "Conditional molecular design with deep generative models"

50 / 58 papers shown

Title
Towards Unified Latent Space for 3D Molecular Latent Diffusion Modeling Yanchen Luo Zhiyuan Liu Yi Zhao Sihang Li Kenji Kawaguchi Tat-Seng Chua X. Wang MedIm 52 0 0 19 Mar 2025
Survey on Recent Progress of AI for Chemistry: Methods, Applications, and Opportunities Ding Hu Pengxiang Hua Zhen Huang 65 0 0 09 Feb 2025
Text-guided Diffusion Model for 3D Molecule Generation Yanchen Luo Junfeng Fang Sihang Li Zhiyuan Liu Jiancan Wu An Zhang Wenjie Du Xiang Wang 21 1 0 04 Oct 2024
Cell Morphology-Guided Small Molecule Generation with GFlowNets Stephen Zhewen Lu Ziqing Lu Ehsan Hajiramezanali Tommaso Biancalani Yoshua Bengio Gabriele Scalia Michał Koziarski 30 2 0 09 Aug 2024
RGFN: Synthesizable Molecular Generation Using GFlowNets Michal Koziarski Andrei Rekesh Dmytro Shevchuk A. V. D. Sloot Piotr Gaiñski Yoshua Bengio Cheng-Hao Liu Mike Tyers Robert A. Batey 27 13 0 01 Jun 2024
Enhancing Generative Molecular Design via Uncertainty-guided Fine-tuning of Variational Autoencoders Naﬁz Abeer Sanket R. Jantre Nathan M. Urban Byung-Jun Yoon 26 0 0 31 May 2024
Ensemble Model With Bert,Roberta and Xlnet For Molecular property prediction Junling Hu 14 1 0 30 May 2024
Is machine learning good or bad for the natural sciences? David W. Hogg Soledad Villar AI4CE 18 5 0 28 May 2024
ControlMol: Adding Substruture Control To Molecule Diffusion Models Zhengyang Qi Zijing Liu Jiying Zhang He Cao Yu Li 25 2 0 22 Apr 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 23 1 0 12 Mar 2024
Overcoming Order in Autoregressive Graph Generation Edo Cohen-Karlik Eyal Rozenberg Daniel Freedman 12 0 0 04 Feb 2024
Data-Driven Score-Based Models for Generating Stable Structures with Adaptive Crystal Cells Arsen Sultanov J. Crivello Tabea Rebafka Nataliya Sokolovska DiffM 12 2 0 16 Oct 2023
ChemSpaceAL: An Efficient Active Learning Methodology Applied to Protein-Specific Molecular Generation Gregory W. Kyro Anton Morgunov Rafael I. Brent Victor S. Batista 17 4 0 11 Sep 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 16 7 0 04 Aug 2023
Robust Model-Based Optimization for Challenging Fitness Landscapes Saba Ghaffari Ehsan Saleh A. Schwing Yu-xiong Wang Martin D. Burke Saurabh Sinha 6 0 0 23 May 2023
Multi-Constraint Molecular Generation using Sparsely Labelled Training Data for Localized High-Concentration Electrolyte Diluent Screening J. Mailoa Xin Li J. Qiu Shengyu Zhang 13 0 0 12 Jan 2023
Consistent Training via Energy-Based GFlowNets for Modeling Discrete Joint Distributions C. Ekbote Moksh Jain Payel Das Yoshua Bengio 25 3 0 01 Nov 2022
Computer-Aided Multi-Objective Optimization in Small Molecule Discovery Jenna C. Fromer Connor W. Coley 8 39 0 13 Oct 2022
Automated Urban Planning aware Spatial Hierarchies and Human Instructions Dongjie Wang Kunpeng Liu Yanyong Huang Leilei Sun Bowen Du Yanjie Fu AI4CE 10 1 0 26 Sep 2022
Graph Neural Networks for Molecules Yuyang Wang Zijie Li A. Farimani GNN AI4CE 30 20 0 12 Sep 2022
String-based Molecule Generation via Multi-decoder VAE Kisoo Kwon Kuhwan Jung Jung-Geun Park Hwidong Na Jinwoo Shin DRL 14 1 0 23 Aug 2022
Semi-Supervised Junction Tree Variational Autoencoder for Molecular Property Prediction Atia Hamidizadeh Tony Shen Martin Ester DRL 14 0 0 10 Aug 2022
Conditional $β$ -VAE for De Novo Molecular Generation Ryan J. Richards A. Groener BDL DRL 14 10 0 01 May 2022
Multi-Objective Latent Space Optimization of Generative Molecular Design Models Naﬁz Abeer Nathan M. Urban Ryan Weil Francis J. Alexander Byung-Jun Yoon 11 9 0 01 Mar 2022
Molecule Generation for Drug Design: a Graph Learning Perspective Nianzu Yang Huaijin Wu Xiaoyong Pan Ye Yuan Junchi Yan 6 9 0 18 Feb 2022
Reinforcement Learning for Personalized Drug Discovery and Design for Complex Diseases: A Systems Pharmacology Perspective Ryan K. Tan Yang Liu Lei Xie 23 0 0 21 Jan 2022
Sample-Efficient Generation of Novel Photo-acid Generator Molecules using a Deep Generative Model Samuel C. Hoffman Vijil Chenthamarakshan Dmitry Zubarev Daniel P. Sanders Payel Das 26 5 0 02 Dec 2021
Fragment-based Sequential Translation for Molecular Optimization Benson Chen Xiang Fu Regina Barzilay Tommi Jaakkola 6 6 0 26 Oct 2021
An In-depth Summary of Recent Artificial Intelligence Applications in Drug Design Yi Zhang AI4CE 17 4 0 10 Oct 2021
PluGeN: Multi-Label Conditional Generation From Pre-Trained Models Maciej Wołczyk Magdalena Proszewska Lukasz Maziarka Maciej Ziȩba Patryk Wielopolski Rafał Kurczab Marek Śmieja DRL 6 4 0 18 Sep 2021
Artificial Intelligence in Drug Discovery: Applications and Techniques Jianyuan Deng Zhibo Yang Iwao Ojima Dimitris Samaras Fusheng Wang AI4TS 13 78 0 09 Jun 2021
Augmenting Molecular Deep Generative Models with Topological Data Analysis Representations Yair Schiff Vijil Chenthamarakshan Samuel C. Hoffman K. Ramamurthy Payel Das MedIm 14 8 0 08 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 22 8 0 04 Jun 2021
Predicting Nanorobot Shapes via Generative Models Emma Benjaminson Rebecca E. Taylor Matthew Travers 11 0 0 29 Jan 2021
Goal-directed Generation of Discrete Structures with Conditional Generative Models Amina Mollaysa Brooks Paige Alexandros Kalousis 17 8 0 05 Oct 2020
ChemoVerse: Manifold traversal of latent spaces for novel molecule discovery Harshdeep Singh Nicholas McCarthy Q. Ain Jeremiah Hayes 6 3 0 29 Sep 2020
Generate Novel Molecules With Target Properties Using Conditional Generative Models Abhinav Sagar 14 0 0 15 Sep 2020
Sample-Efficient Optimization in the Latent Space of Deep Generative Models via Weighted Retraining Austin Tripp Erik A. Daxberger José Miguel Hernández-Lobato MedIm 9 111 0 16 Jun 2020
Deep Learning and Knowledge-Based Methods for Computer Aided Molecular Design -- Toward a Unified Approach: State-of-the-Art and Future Directions Abdulelah S. Alshehri R. Gani Fengqi You AI4CE 9 68 0 18 May 2020
CogMol: Target-Specific and Selective Drug Design for COVID-19 Using Deep Generative Models Vijil Chenthamarakshan Payel Das Samuel C. Hoffman Hendrik Strobelt Inkit Padhi ... Benjamin Hoover Matteo Manica Jannis Born Teodoro Laino Aleksandra Mojsilović 22 41 0 02 Apr 2020
Improving Molecular Design by Stochastic Iterative Target Augmentation Kevin Kaichuang Yang Wengong Jin Kyle Swanson Regina Barzilay Tommi Jaakkola 4 24 0 11 Feb 2020
Exploring Chemical Space using Natural Language Processing Methodologies for Drug Discovery Hakime Öztürk Arzucan Özgür P. Schwaller Teodoro Laino Elif Özkirimli 12 98 0 10 Feb 2020
Multi-Objective Molecule Generation using Interpretable Substructures Wengong Jin Regina Barzilay Tommi Jaakkola 6 23 0 08 Feb 2020
Hierarchical Generation of Molecular Graphs using Structural Motifs Wengong Jin Regina Barzilay Tommi Jaakkola 4 244 0 08 Feb 2020
Molecular Generative Model Based On Adversarially Regularized Autoencoder S. Hong Jaechang Lim Seongok Ryu W. Kim GAN DRL GNN 11 57 0 13 Nov 2019
Generative adversarial networks (GAN) based efficient sampling of chemical space for inverse design of inorganic materials Yabo Dan Yong Zhao Xiang Li Shaobo Li Ming Hu Jianjun Hu AI4CE GAN 8 162 0 12 Nov 2019
$PaccMann$^{RL}$: Designing anticancer drugs from transcriptomic data via reinforcement learning$ PaccMann $^{RL}$ : Designing anticancer drugs from transcriptomic data via reinforcement learning Jannis Born Matteo Manica Ali Oskooei Joris Cadow Karsten Borgwardt María Rodríguez Martínez 11 0 0 29 Aug 2019
ChemBO: Bayesian Optimization of Small Organic Molecules with Synthesizable Recommendations Ksenia Korovina Sailun Xu Kirthevasan Kandasamy W. Neiswanger Barnabás Póczós J. Schneider Eric P. Xing 14 121 0 05 Aug 2019
Generative Models for Automatic Chemical Design Daniel Schwalbe-Koda Rafael Gómez-Bombarelli MedIm AI4CE 20 74 0 02 Jul 2019
Hierarchical Graph-to-Graph Translation for Molecules Wengong Jin Regina Barzilay Tommi Jaakkola 12 16 0 11 Jun 2019