The Synthesizability of Molecules Proposed by Generative Models

The Synthesizability of Molecules Proposed by Generative Models

17 February 2020

Wenhao Gao

Connor W. Coley

Papers citing "The Synthesizability of Molecules Proposed by Generative Models"

13 / 13 papers shown

Title
Guided Multi-objective Generative AI to Enhance Structure-based Drug Design Amit Kadan Kevin Ryczko Erika Lloyd A. Roitberg Takeshi Yamazaki 109 1 0 20 May 2024
Generative chemistry: drug discovery with deep learning generative models Yuemin Bian X. Xie AI4CE 65 95 0 20 Aug 2020
ChemBO: Bayesian Optimization of Small Organic Molecules with Synthesizable Recommendations Ksenia Korovina Sailun Xu Kirthevasan Kandasamy Willie Neiswanger Barnabás Póczós J. Schneider Eric Xing 60 122 0 05 Aug 2019
A Model to Search for Synthesizable Molecules John Bradshaw Brooks Paige Matt J. Kusner Marwin H. S. Segler José Miguel Hernández-Lobato 49 108 0 12 Jun 2019
Meta-learning of Sequential Strategies Pedro A. Ortega Jane X. Wang Mark Rowland Tim Genewein Z. Kurth-Nelson ... Yee Whye Teh H. V. Hasselt Nando de Freitas M. Botvinick Shane Legg OffRL 89 98 0 08 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 55 328 0 11 Mar 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 228 644 0 29 Nov 2018
GuacaMol: Benchmarking Models for De Novo Molecular Design Nathan Brown Marco Fiscato Marwin H. S. Segler Alain C. Vaucher ELM 80 703 0 22 Nov 2018
Molecular Transformer - A Model for Uncertainty-Calibrated Chemical Reaction Prediction P. Schwaller Teodoro Laino John McGuinness A. Horváth Constantine Bekas A. Lee 83 730 0 06 Nov 2018
Optimization of Molecules via Deep Reinforcement Learning Zhenpeng Zhou S. Kearnes Li Li R. Zare Patrick F. Riley AI4CE 68 537 0 19 Oct 2018
Molecular Generation with Recurrent Neural Networks (RNNs) E. Bjerrum Richard Threlfall 43 111 0 12 May 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 114 2,911 0 07 Oct 2016
Auto-Encoding Variational Bayes Diederik P. Kingma Max Welling BDL 344 16,972 0 20 Dec 2013