A Model to Search for Synthesizable Molecules

12 June 2019

José Miguel Hernández-Lobato

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Papers citing "A Model to Search for Synthesizable Molecules"

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Title
Challenging reaction prediction models to generalize to novel chemistry John Bradshaw Anji Zhang Babak Mahjour David E. Graff Marwin H. S. Segler Connor W. Coley 47 1 0 11 Jan 2025
Conditional Latent Space Molecular Scaffold Optimization for Accelerated Molecular Design O. Boyar Hiroyuki Hanada I. Takeuchi BDL 42 0 0 03 Nov 2024
Generative Flows on Synthetic Pathway for Drug Design Seonghwan Seo Minsu Kim Tony Shen Martin Ester Jinkyoo Park Sungsoo Ahn Woo Youn Kim 45 3 0 06 Oct 2024
Implicitly Guided Design with PropEn: Match your Data to Follow the Gradient Natavsa Tagasovska Vladimir Gligorijević Kyunghyun Cho Andreas Loukas DiffM 59 4 0 28 May 2024
NVDiff: Graph Generation through the Diffusion of Node Vectors Xiaohui Chen Yukun Li Aonan Zhang Liping Liu DiffM 28 21 0 19 Nov 2022
An efficient graph generative model for navigating ultra-large combinatorial synthesis libraries Aryan Pedawi P. Gniewek Chao-Ling Chang Brandon M. Anderson H. V. D. Bedem 41 5 0 19 Oct 2022
Review of Natural Language Processing in Pharmacology D. Trajanov Vangel Trajkovski Makedonka Dimitrieva Jovana Dobreva Milos Jovanovik Matej Klemen Alevs vZagar Marko Robnik-vSikonja LM&MA 36 7 0 22 Aug 2022
Bayesian Sequential Stacking Algorithm for Concurrently Designing Molecules and Synthetic Reaction Networks Qi Zhang Chang Liu Stephen Wu Ryo Yoshida BDL 42 3 0 01 Mar 2022
GraphGen-Redux: a Fast and Lightweight Recurrent Model for labeled Graph Generation Marco Podda D. Bacciu BDL 30 10 0 18 Jul 2021
Improving black-box optimization in VAE latent space using decoder uncertainty Pascal Notin José Miguel Hernández-Lobato Y. Gal 32 61 0 30 Jun 2021
Planning Spatial Networks with Monte Carlo Tree Search Victor-Alexandru Darvariu Stephen Hailes Mirco Musolesi 27 7 0 12 Jun 2021
Artificial Intelligence in Drug Discovery: Applications and Techniques Jianyuan Deng Zhibo Yang Iwao Ojima Dimitris Samaras Fusheng Wang AI4TS 42 100 0 09 Jun 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 56 56 0 21 Dec 2020
RetroGNN: Approximating Retrosynthesis by Graph Neural Networks for De Novo Drug Design Cheng-Hao Liu Maksym Korablyov Stanislaw Jastrzebski Pawel Wlodarczyk-Pruszynski Yoshua Bengio Marwin H. S. Segler GNN 34 16 0 25 Nov 2020
Symmetry-Aware Actor-Critic for 3D Molecular Design G. Simm Robert Pinsler Gábor Csányi José Miguel Hernández-Lobato AI4CE 29 64 0 25 Nov 2020
Graph Polish: A Novel Graph Generation Paradigm for Molecular Optimization Chaojie Ji Yijia Zheng Ruxin Wang Yunpeng Cai Hongyan Wu 26 18 0 14 Aug 2020
Guiding Deep Molecular Optimization with Genetic Exploration Sungsoo Ahn Junsup Kim Hankook Lee Jinwoo Shin 29 70 0 04 Jul 2020
Autonomous discovery in the chemical sciences part II: Outlook Connor W. Coley Natalie S. Eyke K. Jensen 29 171 0 30 Mar 2020
Reinforcement Learning for Molecular Design Guided by Quantum Mechanics G. Simm Robert Pinsler José Miguel Hernández-Lobato AI4CE 21 82 0 18 Feb 2020
A Gentle Introduction to Deep Learning for Graphs D. Bacciu Federico Errica Alessio Micheli Marco Podda AI4CE GNN 51 277 0 29 Dec 2019
A Generative Model for Molecular Distance Geometry G. Simm José Miguel Hernández-Lobato GAN 29 107 0 25 Sep 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 197 633 0 29 Nov 2018
Graph Convolutional Policy Network for Goal-Directed Molecular Graph Generation Jiaxuan You Bowen Liu Rex Ying Vijay S. Pande J. Leskovec GNN 206 886 0 07 Jun 2018
Junction Tree Variational Autoencoder for Molecular Graph Generation Wengong Jin Regina Barzilay Tommi Jaakkola 239 1,340 0 12 Feb 2018
Constrained Bayesian Optimization for Automatic Chemical Design Ryan-Rhys Griffiths José Miguel Hernández-Lobato BDL 39 76 0 16 Sep 2017