Barking up the right tree: an approach to search over molecule synthesis
DAGs

Barking up the right tree: an approach to search over molecule synthesis DAGs

21 December 2020

Marwin H. S. Segler

José Miguel Hernández-Lobato

Papers citing "Barking up the right tree: an approach to search over molecule synthesis DAGs"

9 / 9 papers shown

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 37 1 0 11 Jan 2025
Deep Surrogate Docking: Accelerating Automated Drug Discovery with Graph Neural Networks Ryien Hosseini F. Simini Austin R. Clyde A. Ramanathan 13 5 0 04 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 17 5 0 19 Oct 2022
Bayesian Sequential Stacking Algorithm for Concurrently Designing Molecules and Synthetic Reaction Networks Qi Zhang Chang Liu Stephen Wu Ryo Yoshida BDL 24 3 0 01 Mar 2022
Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development Kexin Huang Tianfan Fu Wenhao Gao Yue Zhao Yusuf Roohani J. Leskovec Connor W. Coley Cao Xiao Jimeng Sun Marinka Zitnik OOD LM&MA 25 259 0 18 Feb 2021
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 22 16 0 25 Nov 2020
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 169 628 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 186 884 0 07 Jun 2018
Junction Tree Variational Autoencoder for Molecular Graph Generation Wengong Jin Regina Barzilay Tommi Jaakkola 219 1,332 0 12 Feb 2018