Latent Molecular Optimization for Targeted Therapeutic Design

5 September 2018

Papers citing "Latent Molecular Optimization for Targeted Therapeutic Design"

17 / 17 papers shown

Title
Syntax-Directed Variational Autoencoder for Structured Data H. Dai Yingtao Tian Bo Dai Steven Skiena Le Song 109 329 0 24 Feb 2018
Junction Tree Variational Autoencoder for Molecular Graph Generation Wengong Jin Regina Barzilay Tommi Jaakkola 359 1,371 0 12 Feb 2018
Learning a Generative Model for Validity in Complex Discrete Structures David Janz J. Westhuizen Brooks Paige Matt J. Kusner José Miguel Hernández-Lobato 72 21 0 05 Dec 2017
Application of generative autoencoder in de novo molecular design T. Blaschke Marcus Olivecrona Ola Engkvist J. Bajorath Hongming Chen AI4CE 103 345 0 21 Nov 2017
Constrained Bayesian Optimization for Automatic Chemical Design Ryan-Rhys Griffiths José Miguel Hernández-Lobato BDL 140 76 0 16 Sep 2017
ChemGAN challenge for drug discovery: can AI reproduce natural chemical diversity? Mostapha Benhenda GAN 60 104 0 28 Aug 2017
Learning to Plan Chemical Syntheses Marwin H. S. Segler Mike Preuss M. Waller 103 1,376 0 14 Aug 2017
Molecular De Novo Design through Deep Reinforcement Learning Marcus Olivecrona T. Blaschke Ola Engkvist Hongming Chen BDL 142 1,019 0 25 Apr 2017
Grammar Variational Autoencoder Matt J. Kusner Brooks Paige José Miguel Hernández-Lobato BDL DRL 85 844 0 06 Mar 2017
Geometric deep learning: going beyond Euclidean data M. Bronstein Joan Bruna Yann LeCun Arthur Szlam P. Vandergheynst GNN 815 3,298 0 24 Nov 2016
Sequence Tutor: Conservative Fine-Tuning of Sequence Generation Models with KL-control Natasha Jaques S. Gu Dzmitry Bahdanau José Miguel Hernández-Lobato Richard Turner Douglas Eck 105 173 0 09 Nov 2016
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 176 2,939 0 07 Oct 2016
Semi-Supervised Classification with Graph Convolutional Networks Thomas Kipf Max Welling GNN SSL 677 29,183 0 09 Sep 2016
AtomNet: A Deep Convolutional Neural Network for Bioactivity Prediction in Structure-based Drug Discovery Izhar Wallach Michael Dzamba Abraham Heifets 89 542 0 10 Oct 2015
Convolutional Networks on Graphs for Learning Molecular Fingerprints David Duvenaud D. Maclaurin J. Aguilera-Iparraguirre Rafael Gómez-Bombarelli Timothy D. Hirzel Alán Aspuru-Guzik Ryan P. Adams GNN 223 3,357 0 30 Sep 2015
Toxicity Prediction using Deep Learning Thomas Unterthiner Andreas Mayr Günter Klambauer Sepp Hochreiter 90 156 0 04 Mar 2015
Adam: A Method for Stochastic Optimization Diederik P. Kingma Jimmy Ba ODL 2.1K 150,364 0 22 Dec 2014