An efficient graph generative model for navigating ultra-large combinatorial synthesis libraries

19 October 2022

Papers citing "An efficient graph generative model for navigating ultra-large combinatorial synthesis libraries"

6 / 6 papers shown

Title
Cell Morphology-Guided Small Molecule Generation with GFlowNets Stephen Zhewen Lu Ziqing Lu Ehsan Hajiramezanali Tommaso Biancalani Yoshua Bengio Gabriele Scalia Michał Koziarski 38 2 0 09 Aug 2024
RGFN: Synthesizable Molecular Generation Using GFlowNets Michal Koziarski Andrei Rekesh Dmytro Shevchuk A. V. D. Sloot Piotr Gaiñski Yoshua Bengio Cheng-Hao Liu Mike Tyers Robert A. Batey 40 13 0 01 Jun 2024
Accelerating high-throughput virtual screening through molecular pool-based active learning David E. Graff E. Shakhnovich Connor W. Coley 76 142 0 13 Dec 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 188 633 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 203 885 0 07 Jun 2018
Junction Tree Variational Autoencoder for Molecular Graph Generation Wengong Jin Regina Barzilay Tommi Jaakkola 224 1,337 0 12 Feb 2018