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"

36 / 86 papers shown

Title
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 71 5 0 02 Dec 2021
De Novo Molecular Generation with Stacked Adversarial Model Yuansan Liu James Bailey GAN BDL 112 1 0 24 Oct 2021
GeneDisco: A Benchmark for Experimental Design in Drug Discovery Arash Mehrjou Ashkan Soleymani Andrew Jesson Pascal Notin Y. Gal Stefan Bauer Patrick Schwab 91 21 0 22 Oct 2021
An In-depth Summary of Recent Artificial Intelligence Applications in Drug Design Yi Zhang AI4CE 78 6 0 10 Oct 2021
Deep Denerative Models for Drug Design and Response Karina Zadorozhny Lada Nuzhna AI4CE 47 1 0 14 Sep 2021
CRNNTL: convolutional recurrent neural network and transfer learning for QSAR modelling Yaqin Li Yongjin Xu Yiyang Yu 27 2 0 07 Sep 2021
C5T5: Controllable Generation of Organic Molecules with Transformers D. Rothchild Alex Tamkin Julie H. Yu Ujval Misra Joseph E. Gonzalez 101 29 0 23 Aug 2021
Data-driven modeling of time-domain induced polarization Charles L. Bérubé P. Berube 21 3 0 30 Jul 2021
Artificial Intelligence in Drug Discovery: Applications and Techniques Jianyuan Deng Zhibo Yang Iwao Ojima Dimitris Samaras Fusheng Wang AI4TS 149 113 0 09 Jun 2021
Augmenting Molecular Deep Generative Models with Topological Data Analysis Representations Yair Schiff Vijil Chenthamarakshan Samuel C. Hoffman Karthikeyan N. Ramamurthy Payel Das MedIm 69 10 0 08 Jun 2021
Polygrammar: Grammar for Digital Polymer Representation and Generation Minghao Guo Wan Shou L. Makatura Timothy Erps Michael Foshey Wojciech Matusik 55 25 0 05 May 2021
Advances in Electron Microscopy with Deep Learning Jeffrey M. Ede 107 3 0 04 Jan 2021
Generating 3D Molecular Structures Conditional on a Receptor Binding Site with Deep Generative Models Tomohide Masuda Matthew Ragoza D. Koes DiffM 93 55 0 16 Oct 2020
ChemoVerse: Manifold traversal of latent spaces for novel molecule discovery Harshdeep Singh Nicholas McCarthy Q. Ain Jeremiah Hayes 47 3 0 29 Sep 2020
Review: Deep Learning in Electron Microscopy Jeffrey M. Ede 197 80 0 17 Sep 2020
Generate Novel Molecules With Target Properties Using Conditional Generative Models Abhinav Sagar 55 0 0 15 Sep 2020
Graph Polish: A Novel Graph Generation Paradigm for Molecular Optimization Chaojie Ji Yijia Zheng Ruxin Wang Yunpeng Cai Hongyan Wu 82 18 0 14 Aug 2020
Analytical Probability Distributions and EM-Learning for Deep Generative Networks Randall Balestriero Sébastien Paris Richard G. Baraniuk UQCV DRL 57 1 0 17 Jun 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 110 142 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 98 86 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 94 41 0 02 Apr 2020
Reinforcement Learning for Molecular Design Guided by Quantum Mechanics G. Simm Robert Pinsler José Miguel Hernández-Lobato AI4CE 94 85 0 18 Feb 2020
Exploring Chemical Space using Natural Language Processing Methodologies for Drug Discovery Hakime Öztürk Arzucan Özgür P. Schwaller Teodoro Laino Elif Özkirimli 98 122 0 10 Feb 2020
Molecular Generative Model Based On Adversarially Regularized Autoencoder S. Hong Jaechang Lim Seongok Ryu W. Kim GAN DRL GNN 85 66 0 13 Nov 2019
Study of Deep Generative Models for Inorganic Chemical Compositions Yoshihide Sawada Koji Morikawa Mikiya Fujii GAN 69 13 0 25 Oct 2019
Multiple-objective Reinforcement Learning for Inverse Design and Identification Haoran Wei Mariefel V. Olarte Garrett B. Goh AI4CE 36 3 0 09 Oct 2019
Generative Models for Automatic Chemical Design Daniel Schwalbe-Koda Rafael Gómez-Bombarelli MedIm AI4CE 87 81 0 02 Jul 2019
Symmetry-adapted generation of 3d point sets for the targeted discovery of molecules Niklas W. A. Gebauer M. Gastegger Kristof T. Schütt 164 211 0 02 Jun 2019
Scaffold-based molecular design using graph generative model Jaechang Lim Sang-Yeon Hwang Seungsu Kim Seokhyun Moon Woo Youn Kim 65 17 0 31 May 2019
All SMILES Variational Autoencoder Zaccary Alperstein Artem Cherkasov J. Rolfe DRL 74 38 0 30 May 2019
Adversarial Learned Molecular Graph Inference and Generation Sebastian Polsterl Christian Wachinger GAN 122 7 0 24 May 2019
Deep learning for molecular design - a review of the state of the art Daniel C. Elton Zois Boukouvalas M. Fuge Peter W. Chung AI4CE 3DV 103 328 0 11 Mar 2019
GuacaMol: Benchmarking Models for De Novo Molecular Design Nathan Brown Marco Fiscato Marwin H. S. Segler Alain C. Vaucher ELM 126 725 0 22 Nov 2018
Optimization of Molecules via Deep Reinforcement Learning Zhenpeng Zhou S. Kearnes Li Li R. Zare Patrick F. Riley AI4CE 155 543 0 19 Oct 2018
Powerful, transferable representations for molecules through intelligent task selection in deep multitask networks Clyde Fare Lukas Turcani Edward O. Pyzer-Knapp 50 13 0 17 Sep 2018
Constrained Bayesian Optimization for Automatic Chemical Design Ryan-Rhys Griffiths José Miguel Hernández-Lobato BDL 195 76 0 16 Sep 2017