Exploring Chemical Space using Natural Language Processing Methodologies for Drug Discovery

10 February 2020

Papers citing "Exploring Chemical Space using Natural Language Processing Methodologies for Drug Discovery"

22 / 22 papers shown

Title
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 68 0 0 22 Apr 2025
Mapping the Space of Chemical Reactions Using Attention-Based Neural Networks P. Schwaller Daniel Probst Alain C. Vaucher Vishnu H. Nair D. Kreutter Teodoro Laino J. Reymond 168 227 0 09 Dec 2020
Predicting retrosynthetic pathways using a combined linguistic model and hyper-graph exploration strategy P. Schwaller Riccardo Petraglia Valerio Zullo Vishnu H. Nair Rico Häuselmann Riccardo Pisoni C. Bekas A. Iuliano Teodoro Laino 29 17 0 17 Oct 2019
Self-Attention Based Molecule Representation for Predicting Drug-Target Interaction Bonggun Shin Sungsoo Park Keunsoo Kang Joyce C. Ho 35 138 0 15 Aug 2019
Self-Referencing Embedded Strings (SELFIES): A 100% robust molecular string representation Mario Krenn Florian Hase AkshatKumar Nigam Pascal Friederich Alán Aspuru-Guzik 74 71 0 31 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 59 328 0 11 Mar 2019
Transformer-XL: Attentive Language Models Beyond a Fixed-Length Context Zihang Dai Zhilin Yang Yiming Yang J. Carbonell Quoc V. Le Ruslan Salakhutdinov VLM 142 3,714 0 09 Jan 2019
Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models Daniil Polykovskiy Alexander Zhebrak Benjamín Sánchez-Lengeling Sergey Golovanov Oktai Tatanov ... Simon Johansson Hongming Chen Sergey I. Nikolenko Alán Aspuru-Guzik Alex Zhavoronkov ELM 233 644 0 29 Nov 2018
Molecular Transformer - A Model for Uncertainty-Calibrated Chemical Reaction Prediction P. Schwaller Teodoro Laino John McGuinness A. Horváth Constantine Bekas A. Lee 91 730 0 06 Nov 2018
Molecular generative model based on conditional variational autoencoder for de novo molecular design Jaechang Lim Seongok Ryu Jin Woo Kim W. Kim BDL DRL 44 332 0 15 Jun 2018
What do we need to build explainable AI systems for the medical domain? Andreas Holzinger Chris Biemann C. Pattichis D. Kell 58 684 0 28 Dec 2017
Deep Reinforcement Learning for De-Novo Drug Design Mariya Popova Olexandr Isayev Alexander Tropsha 64 1,025 0 29 Nov 2017
Application of generative autoencoder in de novo molecular design T. Blaschke Marcus Olivecrona Ola Engkvist J. Bajorath Hongming Chen AI4CE 85 343 0 21 Nov 2017
How Generative Adversarial Networks and Their Variants Work: An Overview Yongjun Hong Uiwon Hwang Jaeyoon Yoo Sungroh Yoon GAN 63 155 0 16 Nov 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 69 523 0 30 May 2017
Molecular De Novo Design through Deep Reinforcement Learning Marcus Olivecrona T. Blaschke Ola Engkvist Hongming Chen BDL 97 1,003 0 25 Apr 2017
Automatic chemical design using a data-driven continuous representation of molecules Rafael Gómez-Bombarelli Jennifer N. Wei David Duvenaud José Miguel Hernández-Lobato Benjamín Sánchez-Lengeling Dennis Sheberla J. Aguilera-Iparraguirre Timothy D. Hirzel Ryan P. Adams Alán Aspuru-Guzik 3DV 127 2,911 0 07 Oct 2016
Protein secondary structure prediction using deep convolutional neural fields Sheng Wang Jian-wei Peng Jianzhu Ma Jinbo Xu 3DV 47 514 0 02 Dec 2015
Generating Sentences from a Continuous Space Samuel R. Bowman Luke Vilnis Oriol Vinyals Andrew M. Dai Rafal Jozefowicz Samy Bengio DRL 77 2,352 0 19 Nov 2015
Neural Machine Translation of Rare Words with Subword Units Rico Sennrich Barry Haddow Alexandra Birch 157 7,683 0 31 Aug 2015
Effective Approaches to Attention-based Neural Machine Translation Thang Luong Hieu H. Pham Christopher D. Manning 316 7,951 0 17 Aug 2015
Auto-Encoding Variational Bayes Diederik P. Kingma Max Welling BDL 372 16,962 0 20 Dec 2013