Amortized Tree Generation for Bottom-up Synthesis Planning and Synthesizable Molecular Design

12 October 2021

Wenhao Gao

Papers citing "Amortized Tree Generation for Bottom-up Synthesis Planning and Synthesizable Molecular Design"

25 / 25 papers shown

Title
LLM-Augmented Chemical Synthesis and Design Decision Programs Haorui Wang Jeff Guo Lingkai Kong R. Ramprasad Philippe Schwaller Yuanqi Du Chao Zhang 58 0 0 11 May 2025
Differentiable Scaffolding Tree for Molecular Optimization Tianfan Fu Wenhao Gao Cao Xiao Jacob Yasonik Connor W. Coley Jimeng Sun 66 78 0 22 Sep 2021
A generative model for molecule generation based on chemical reaction trees Dai Hai Nguyen Koji Tsuda 35 20 0 07 Jun 2021
MARS: Markov Molecular Sampling for Multi-objective Drug Discovery Yutong Xie Chence Shi Hao Zhou Yuwei Yang Weinan Zhang Yong Yu Lei Li 74 143 0 18 Mar 2021
Barking up the right tree: an approach to search over molecule synthesis DAGs John Bradshaw Brooks Paige Matt J. Kusner Marwin H. S. Segler José Miguel Hernández-Lobato 73 56 0 21 Dec 2020
Molecular Design in Synthetically Accessible Chemical Space via Deep Reinforcement Learning Julien Horwood Emmanuel Noutahi AI4CE 37 68 0 29 Apr 2020
Learning To Navigate The Synthetically Accessible Chemical Space Using Reinforcement Learning S. Gottipati B. Sattarov Sufeng Niu Yashaswi Pathak Haoran Wei ... Simon R. Blackburn Connor W. Coley Jian Tang Sarath Chandar Yoshua Bengio 41 109 0 26 Apr 2020
Autonomous discovery in the chemical sciences part II: Outlook Connor W. Coley Natalie S. Eyke K. Jensen 47 171 0 30 Mar 2020
Autonomous discovery in the chemical sciences part I: Progress Connor W. Coley Natalie S. Eyke K. Jensen 46 215 0 30 Mar 2020
The Synthesizability of Molecules Proposed by Generative Models Wenhao Gao Connor W. Coley 53 255 0 17 Feb 2020
Hierarchical Generation of Molecular Graphs using Structural Motifs Wengong Jin Regina Barzilay Tommi Jaakkola 59 283 0 08 Feb 2020
Augmenting Genetic Algorithms with Deep Neural Networks for Exploring the Chemical Space AkshatKumar Nigam Pascal Friederich Mario Krenn Alán Aspuru-Guzik AI4CE 41 131 0 25 Sep 2019
ChemBO: Bayesian Optimization of Small Organic Molecules with Synthesizable Recommendations Ksenia Korovina Sailun Xu Kirthevasan Kandasamy Willie Neiswanger Barnabás Póczós J. Schneider Eric Xing 71 122 0 05 Aug 2019
Generative Models for Automatic Chemical Design Daniel Schwalbe-Koda Rafael Gómez-Bombarelli MedIm AI4CE 55 81 0 02 Jul 2019
A Model to Search for Synthesizable Molecules John Bradshaw Brooks Paige Matt J. Kusner Marwin H. S. Segler José Miguel Hernández-Lobato 51 108 0 12 Jun 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 61 328 0 11 Mar 2019
GuacaMol: Benchmarking Models for De Novo Molecular Design Nathan Brown Marco Fiscato Marwin H. S. Segler Alain C. Vaucher ELM 84 703 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 96 730 0 06 Nov 2018
Optimization of Molecules via Deep Reinforcement Learning Zhenpeng Zhou S. Kearnes Li Li R. Zare Patrick F. Riley AI4CE 74 537 0 19 Oct 2018
How Powerful are Graph Neural Networks? Keyulu Xu Weihua Hu J. Leskovec Stefanie Jegelka GNN 188 7,554 0 01 Oct 2018
Graph Convolutional Policy Network for Goal-Directed Molecular Graph Generation Jiaxuan You Bowen Liu Rex Ying Vijay S. Pande J. Leskovec GNN 267 895 0 07 Jun 2018
Fréchet ChemNet Distance: A metric for generative models for molecules in drug discovery Kristina Preuer Philipp Renz Thomas Unterthiner Sepp Hochreiter Günter Klambauer MedIm 83 333 0 26 Mar 2018
Junction Tree Variational Autoencoder for Molecular Graph Generation Wengong Jin Regina Barzilay Tommi Jaakkola 303 1,358 0 12 Feb 2018
Learning to Plan Chemical Syntheses Marwin H. S. Segler Mike Preuss M. Waller 66 1,364 0 14 Aug 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 137 2,911 0 07 Oct 2016