Learning to Extend Molecular Scaffolds with Structural Motifs

Learning to Extend Molecular Scaffolds with Structural Motifs

5 March 2021

Krzysztof Maziarz

Henry Jackson-Flux

Pashmina Cameron

Nadine Schneider

Marwin H. S. Segler

Marc Brockschmidt

Papers citing "Learning to Extend Molecular Scaffolds with Structural Motifs"

12 / 12 papers shown

Title
RetroGFN: Diverse and Feasible Retrosynthesis using GFlowNets Piotr Gaiñski Michał Koziarski Krzysztof Maziarz Marwin H. S. Segler Jacek Tabor Marek Śmieja 44 3 0 26 Jun 2024
Language models in molecular discovery Chaoqi Wang Yibo Jiang Chenghao Yang Han Liu Yuxin Chen 18 7 0 28 Sep 2023
ChiENN: Embracing Molecular Chirality with Graph Neural Networks Piotr Gaiñski Michał Koziarski Jacek Tabor Marek Śmieja GNN 32 3 0 05 Jul 2023
MiDi: Mixed Graph and 3D Denoising Diffusion for Molecule Generation Clément Vignac Nagham Osman Laura Toni P. Frossard DiffM 35 50 0 17 Feb 2023
Investigation of chemical structure recognition by encoder-decoder models in learning progress Katsuhisa Morita T. Mizuno Hiroyuki Kusuhara 11 8 0 24 Oct 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
Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design Keir Adams Connor W. Coley 34 25 0 06 Oct 2022
LIMO: Latent Inceptionism for Targeted Molecule Generation Peter Eckmann Kunyang Sun Bo-Lu Zhao Mudong Feng Michael K. Gilson Rose Yu BDL 32 44 0 17 Jun 2022
Hit and Lead Discovery with Explorative RL and Fragment-based Molecule Generation Soojung Yang Doyeong Hwang Seul Lee Seongok Ryu Sung Ju Hwang 22 67 0 04 Oct 2021
Graph Convolutional Policy Network for Goal-Directed Molecular Graph Generation Jiaxuan You Bowen Liu Rex Ying Vijay S. Pande J. Leskovec GNN 189 885 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
Efficient Estimation of Word Representations in Vector Space Tomáš Mikolov Kai Chen G. Corrado J. Dean 3DV 228 31,244 0 16 Jan 2013