Automatic chemical design using a data-driven continuous representation of molecules

7 October 2016

Rafael Gómez-Bombarelli

Jennifer N. Wei

D. Duvenaud

José Miguel Hernández-Lobato

Benjamín Sánchez-Lengeling

Dennis Sheberla

J. Aguilera-Iparraguirre

Papers citing "Automatic chemical design using a data-driven continuous representation of molecules"

32 / 832 papers shown

Title
Multi-Objective De Novo Drug Design with Conditional Graph Generative Model Yibo Li L. Zhang Zhenming Liu 35 335 0 18 Jan 2018
PHOENICS: A universal deep Bayesian optimizer Florian Hase L. Roch C. Kreisbeck Alán Aspuru-Guzik 19 16 0 04 Jan 2018
In silico generation of novel, drug-like chemical matter using the LSTM neural network P. Ertl Richard A. Lewis E. Martin V. Polyakov 9 59 0 20 Dec 2017
Development and evaluation of a deep learning model for protein-ligand binding affinity prediction Marta M. Stepniewska-Dziubinska P. Zielenkiewicz P. Siedlecki 21 437 0 19 Dec 2017
Deep generative models of genetic variation capture mutation effects Adam J. Riesselman John Ingraham D. Marks DRL BDL 11 23 0 18 Dec 2017
Generating and designing DNA with deep generative models N. Killoran Leo J. Lee Andrew Delong D. Duvenaud B. Frey AI4CE 13 145 0 17 Dec 2017
Shape optimization in laminar flow with a label-guided variational autoencoder Stephan Eismann S. Bartzsch Stefano Ermon AI4CE 14 13 0 10 Dec 2017
Variational auto-encoding of protein sequences Sam Sinai Eric D. Kelsic G. Church M. Nowak BDL DRL 11 67 0 09 Dec 2017
Learning a Generative Model for Validity in Complex Discrete Structures David Janz J. Westhuizen Brooks Paige Matt J. Kusner José Miguel Hernández-Lobato 18 21 0 05 Dec 2017
Deep Reinforcement Learning for De-Novo Drug Design Mariya Popova Olexandr Isayev Alexander Tropsha 16 1,002 0 29 Nov 2017
TensorFlow Distributions Joshua V. Dillon I. Langmore Dustin Tran E. Brevdo Srinivas Vasudevan David A. Moore Brian Patton Alexander A. Alemi Matt Hoffman Rif A. Saurous GP 27 346 0 28 Nov 2017
Application of generative autoencoder in de novo molecular design T. Blaschke Marcus Olivecrona O. Engkvist J. Bajorath Hongming Chen AI4CE 30 342 0 21 Nov 2017
Latent Constraints: Learning to Generate Conditionally from Unconditional Generative Models Jesse Engel Matthew Hoffman Adam Roberts DRL 32 139 0 15 Nov 2017
"Found in Translation": Predicting Outcomes of Complex Organic Chemistry Reactions using Neural Sequence-to-Sequence Models P. Schwaller T. Gaudin D. Lanyi C. Bekas Teodoro Laino 20 276 0 13 Nov 2017
Overcoming data scarcity with transfer learning Maxwell Hutchinson Erin Antono Brenna M. Gibbons S. Paradiso Julia Ling B. Meredig 18 81 0 02 Nov 2017
Time-lagged autoencoders: Deep learning of slow collective variables for molecular kinetics C. Wehmeyer Frank Noé AI4CE BDL 109 355 0 30 Oct 2017
Constrained Bayesian Optimization for Automatic Chemical Design Ryan-Rhys Griffiths José Miguel Hernández-Lobato BDL 39 76 0 16 Sep 2017
ChemGAN challenge for drug discovery: can AI reproduce natural chemical diversity? Mostapha Benhenda GAN 14 102 0 28 Aug 2017
Actively Learning what makes a Discrete Sequence Valid David Janz J. Westhuizen José Miguel Hernández-Lobato 15 22 0 15 Aug 2017
Graph Convolution: A High-Order and Adaptive Approach Zhenpeng Zhou Xiaocheng Li GNN 9 22 0 29 Jun 2017
Retrosynthetic reaction prediction using neural sequence-to-sequence models Bowen Liu Bharath Ramsundar Prasad Kawthekar Jade Shi Joseph Gomes Quang Luu Nguyen Stephen Ho Jack L. Sloane P. Wender Vijay S. Pande 20 411 0 06 Jun 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 6 519 0 30 May 2017
DeepCCI: End-to-end Deep Learning for Chemical-Chemical Interaction Prediction Sunyoung Kwon Sungroh Yoon 19 52 0 27 Apr 2017
Molecular De Novo Design through Deep Reinforcement Learning Marcus Olivecrona T. Blaschke O. Engkvist Hongming Chen BDL 6 993 0 25 Apr 2017
SMILES Enumeration as Data Augmentation for Neural Network Modeling of Molecules E. Bjerrum 19 295 0 21 Mar 2017
Grammar Variational Autoencoder Matt J. Kusner Brooks Paige José Miguel Hernández-Lobato BDL DRL 14 830 0 06 Mar 2017
MoleculeNet: A Benchmark for Molecular Machine Learning Zhenqin Wu Bharath Ramsundar Evan N. Feinberg Joseph Gomes C. Geniesse Aneesh S. Pappu K. Leswing Vijay S. Pande OOD 172 1,778 0 02 Mar 2017
Generating Focussed Molecule Libraries for Drug Discovery with Recurrent Neural Networks Marwin H. S. Segler T. Kogej C. Tyrchan M. Waller 19 96 0 05 Jan 2017
GANS for Sequences of Discrete Elements with the Gumbel-softmax Distribution Matt J. Kusner José Miguel Hernández-Lobato GAN 13 326 0 12 Nov 2016
Low Data Drug Discovery with One-shot Learning Han Altae-Tran Bharath Ramsundar Aneesh S. Pappu Vijay S. Pande 26 676 0 10 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 E. Turner Douglas Eck 30 168 0 09 Nov 2016
Sampling Generative Networks Tom White GAN 17 68 0 14 Sep 2016