In silico generation of novel, drug-like chemical matter using the LSTM
neural network

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In silico generation of novel, drug-like chemical matter using the LSTM neural network

20 December 2017

Richard A. Lewis

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Papers citing "In silico generation of novel, drug-like chemical matter using the LSTM neural network"

19 / 19 papers shown

Title
SOLD: SELFIES-based Objective-driven Latent Diffusion Elbert Ho DiffM 95 0 0 03 Sep 2025
De Novo Drug Design with Joint Transformers Adam Izdebski Ewelina Węglarz-Tomczak Ewa Szczurek Jakub M. Tomczak ViT 328 3 0 03 Oct 2023
Deep Learning Methods for Small Molecule Drug Discovery: A SurveyIEEE Transactions on Artificial Intelligence (IEEE TAI), 2023 Wenhao Hu Yingying Liu Xuanyu Chen Wenhao Chai Hangyue Chen Hongwei Wang Gaoang Wang 256 17 0 01 Mar 2023
Multi-view deep learning based molecule design and structural optimization accelerates the SARS-CoV-2 inhibitor discovery Chao Pang Yu Wang Yi Jiang Ruheng Wang R. Su Leyi Wei 124 2 0 03 Dec 2022
Investigation of chemical structure recognition by encoder-decoder models in learning progressJournal of Cheminformatics (J. Cheminform.), 2022 Katsuhisa Morita T. Mizuno Hiroyuki Kusuhara 216 10 0 24 Oct 2022
Curiosity in exploring chemical space: Intrinsic rewards for deep molecular reinforcement learning Luca Thiede Mario Krenn AkshatKumar Nigam Alán Aspuru-Guzik 196 33 0 17 Dec 2020
Controlled Molecule Generator for Optimizing Multiple Chemical PropertiesACM Conference on Health, Inference, and Learning (CHIL), 2020 Bonggun Shin Sungsoo Park Jinyeong Bak Joyce C. Ho 131 16 0 26 Oct 2020
Exploring Chemical Space using Natural Language Processing Methodologies for Drug DiscoveryDrug Discovery Today (Drug Discov Today), 2020 Hakime Öztürk Arzucan Özgür P. Schwaller Teodoro Laino Elif Özkirimli 207 131 0 10 Feb 2020
Deep Generative Model for Sparse Graphs using Text-Based Learning with Augmentation in Generative Examination Networks R. V. Deursen Guillaume Godin 97 1 0 24 Sep 2019
GEN: Highly Efficient SMILES Explorer Using Autodidactic Generative Examination NetworksJournal of Cheminformatics (J Cheminform), 2019 R. V. Deursen P. Ertl Igor V. Tetko Guillaume Godin 93 36 0 10 Sep 2019
Generative Models for Automatic Chemical Design Daniel Schwalbe-Koda Rafael Gómez-Bombarelli MedIm AI4CE 182 87 0 02 Jul 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 227 338 0 11 Mar 2019
GuacaMol: Benchmarking Models for De Novo Molecular DesignJournal of Chemical Information and Modeling (JCIM), 2018 Nathan Brown Marco Fiscato Marwin H. S. Segler Alain C. Vaucher ELM 341 807 0 22 Nov 2018
Generating equilibrium molecules with deep neural networks Niklas W. A. Gebauer M. Gastegger Kristof T. Schütt BDL 144 38 0 26 Oct 2018
Graph Convolutional Policy Network for Goal-Directed Molecular Graph Generation Jiaxuan You Bowen Liu Rex Ying Vijay S. Pande J. Leskovec GNN 665 960 0 07 Jun 2018
Accelerating Prototype-Based Drug Discovery using Conditional Diversity Networks Shahar Harel Kira Radinsky 127 23 0 08 Apr 2018
Development and evaluation of a deep learning model for protein-ligand binding affinity prediction Marta M. Stepniewska-Dziubinska P. Zielenkiewicz P. Siedlecki 152 481 0 19 Dec 2017
Constrained Bayesian Optimization for Automatic Chemical Design Ryan-Rhys Griffiths José Miguel Hernández-Lobato BDL 460 77 0 16 Sep 2017
Objective-Reinforced Generative Adversarial Networks (ORGAN) for Sequence Generation Models G. L. Guimaraes Benjamín Sánchez-Lengeling Carlos Outeiral Pedro Luis Cunha Farias Alán Aspuru-Guzik GAN 241 556 0 30 May 2017