Generating Focussed Molecule Libraries for Drug Discovery with Recurrent
Neural Networks

Generating Focussed Molecule Libraries for Drug Discovery with Recurrent Neural Networks

5 January 2017

Marwin H. S. Segler

Papers citing "Generating Focussed Molecule Libraries for Drug Discovery with Recurrent Neural Networks"

17 / 17 papers shown

Title
RetroGFN: Diverse and Feasible Retrosynthesis using GFlowNets Piotr Gaiñski Michał Koziarski Krzysztof Maziarz Marwin H. S. Segler Jacek Tabor Marek Śmieja 52 3 0 26 Jun 2024
Faster and more diverse de novo molecular optimization with double-loop reinforcement learning using augmented SMILES E. Bjerrum Christian Margreitter Thomas Blaschke Raquel Lopez-Rios de Castro 32 11 0 22 Oct 2022
Flow Network based Generative Models for Non-Iterative Diverse Candidate Generation Emmanuel Bengio Moksh Jain Maksym Korablyov Doina Precup Yoshua Bengio 24 306 0 08 Jun 2021
Generating 3D Molecular Structures Conditional on a Receptor Binding Site with Deep Generative Models Tomohide Masuda Matthew Ragoza D. Koes DiffM 31 52 0 16 Oct 2020
Hierarchical Generation of Molecular Graphs using Structural Motifs Wengong Jin Regina Barzilay Tommi Jaakkola 21 279 0 08 Feb 2020
Synthetic Data for Deep Learning Sergey I. Nikolenko 46 348 0 25 Sep 2019
Learning Multimodal Graph-to-Graph Translation for Molecular Optimization Wengong Jin Kevin Kaichuang Yang Regina Barzilay Tommi Jaakkola 33 224 0 03 Dec 2018
GraphRNN: Generating Realistic Graphs with Deep Auto-regressive Models Jiaxuan You Rex Ying Xiang Ren William L. Hamilton J. Leskovec GNN BDL 41 831 0 24 Feb 2018
Multi-Objective De Novo Drug Design with Conditional Graph Generative Model Yibo Li L. Zhang Zhenming Liu 35 335 0 18 Jan 2018
Using Rule-Based Labels for Weak Supervised Learning: A ChemNet for Transferable Chemical Property Prediction Garrett B. Goh Charles Siegel Abhinav Vishnu Nathan Oken Hodas 18 90 0 07 Dec 2017
Deep Reinforcement Learning for De-Novo Drug Design Mariya Popova Olexandr Isayev Alexander Tropsha 16 1,002 0 29 Nov 2017
Learning to Plan Chemical Syntheses Marwin H. S. Segler Mike Preuss M. Waller 30 1,356 0 14 Aug 2017
Retrosynthetic reaction prediction using neural sequence-to-sequence models Bowen Liu Bharath Ramsundar Prasad Kawthekar Jade Shi Joseph Gomes Quang Luu Nguyen Stephen Ho Jack L. Sloane P. Wender Vijay S. Pande 20 411 0 06 Jun 2017
DeepCCI: End-to-end Deep Learning for Chemical-Chemical Interaction Prediction Sunyoung Kwon Sungroh Yoon 19 52 0 27 Apr 2017
Molecular De Novo Design through Deep Reinforcement Learning Marcus Olivecrona T. Blaschke O. Engkvist Hongming Chen BDL 11 993 0 25 Apr 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 26 2,885 0 07 Oct 2016
Pixel Recurrent Neural Networks Aaron van den Oord Nal Kalchbrenner Koray Kavukcuoglu SSeg GAN 236 2,547 0 25 Jan 2016