Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design

6 October 2022

Papers citing "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"

34 / 34 papers shown

Title
Torsional Diffusion for Molecular Conformer Generation Bowen Jing Gabriele Corso Jeffrey Chang Regina Barzilay Tommi Jaakkola DiffM BDL 69 266 0 01 Jun 2022
3DLinker: An E(3) Equivariant Variational Autoencoder for Molecular Linker Design Yinan Huang Xing Peng Jianzhu Ma Muhan Zhang BDL 53 49 0 15 May 2022
Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets Xingang Peng Shitong Luo Jiaqi Guan Qi Xie Jian-wei Peng Jianzhu Ma 52 179 0 15 May 2022
Generating 3D Molecules for Target Protein Binding Meng Liu Youzhi Luo Kanji Uchino Koji Maruhashi Shuiwang Ji 35 116 0 19 Apr 2022
Equivariant Diffusion for Molecule Generation in 3D Emiel Hoogeboom Victor Garcia Satorras Clément Vignac Max Welling DiffM 87 594 0 31 Mar 2022
MolGenSurvey: A Systematic Survey in Machine Learning Models for Molecule Design Yuanqi Du Tianfan Fu Jimeng Sun Shengchao Liu AI4CE 87 89 0 28 Mar 2022
A 3D Generative Model for Structure-Based Drug Design Shitong Luo Jiaqi Guan Jianzhu Ma Jian-wei Peng DiffM 86 181 0 20 Mar 2022
Scalable Fragment-Based 3D Molecular Design with Reinforcement Learning Daniel Flam-Shepherd A. Zhigalin A. Aspuru‐Guzik AI4CE 48 13 0 01 Feb 2022
Structure-aware generation of drug-like molecules Pavol Drotár Arian R. Jamasb Ben Day Cătălina Cangea Pietro Lio 53 17 0 07 Nov 2021
Generating 3D Molecules Conditional on Receptor Binding Sites with Deep Generative Models Matthew Ragoza Tomohide Masuda D. Koes DiffM 15 115 0 28 Oct 2021
Inverse design of 3d molecular structures with conditional generative neural networks Niklas W. A. Gebauer M. Gastegger Stefaan S. P. Hessmann Klaus-Robert Muller Kristof T. Schütt AI4CE 204 171 0 10 Sep 2021
GeoMol: Torsional Geometric Generation of Molecular 3D Conformer Ensembles O. Ganea L. Pattanaik Connor W. Coley Regina Barzilay K. Jensen W. Green Tommi Jaakkola AI4CE 75 136 0 08 Jun 2021
E(n) Equivariant Normalizing Flows Victor Garcia Satorras Emiel Hoogeboom F. Fuchs Ingmar Posner Max Welling BDL 55 173 0 19 May 2021
Vector Neurons: A General Framework for SO(3)-Equivariant Networks Congyue Deng Or Litany Yueqi Duan A. Poulenard Andrea Tagliasacchi Leonidas Guibas 3DPC 170 322 0 25 Apr 2021
Learning to Extend Molecular Scaffolds with Structural Motifs Krzysztof Maziarz Henry Jackson-Flux Pashmina Cameron F. Sirockin Nadine Schneider N. Stiefl Marwin H. S. Segler Marc Brockschmidt AI4CE 41 71 0 05 Mar 2021
E(n) Equivariant Graph Neural Networks Victor Garcia Satorras Emiel Hoogeboom Max Welling 71 997 0 19 Feb 2021
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 54 272 0 18 Feb 2021
Symmetry-Aware Actor-Critic for 3D Molecular Design G. Simm Robert Pinsler Gábor Csányi José Miguel Hernández-Lobato AI4CE 56 64 0 25 Nov 2020
Learning a Continuous Representation of 3D Molecular Structures with Deep Generative Models Matthew Ragoza Tomohide Masuda D. Koes DiffM MedIm 106 31 0 17 Oct 2020
Learning from Protein Structure with Geometric Vector Perceptrons Bowen Jing Stephan Eismann Patricia Suriana Raphael J. L. Townshend R. Dror GNN 3DV 56 477 0 03 Sep 2020
SE(3)-Transformers: 3D Roto-Translation Equivariant Attention Networks F. Fuchs Daniel E. Worrall Volker Fischer Max Welling 3DPC 109 683 0 18 Jun 2020
A Deep Generative Model for Fragment-Based Molecule Generation Marco Podda D. Bacciu Alessio Micheli VLM BDL 39 51 0 28 Feb 2020
Reinforcement Learning for Molecular Design Guided by Quantum Mechanics G. Simm Robert Pinsler José Miguel Hernández-Lobato AI4CE 39 83 0 18 Feb 2020
Hierarchical Generation of Molecular Graphs using Structural Motifs Wengong Jin Regina Barzilay Tommi Jaakkola 59 283 0 08 Feb 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 236 644 0 29 Nov 2018
GuacaMol: Benchmarking Models for De Novo Molecular Design Nathan Brown Marco Fiscato Marwin H. S. Segler Alain C. Vaucher ELM 86 703 0 22 Nov 2018
Constrained Graph Variational Autoencoders for Molecule Design Qi Liu Miltiadis Allamanis Marc Brockschmidt Alexander L. Gaunt BDL 55 453 0 23 May 2018
Learning Deep Generative Models of Graphs Yujia Li Oriol Vinyals Chris Dyer Razvan Pascanu Peter W. Battaglia GNN AI4CE 149 659 0 08 Mar 2018
Tensor field networks: Rotation- and translation-equivariant neural networks for 3D point clouds Nathaniel Thomas Tess E. Smidt S. Kearnes Lusann Yang Li Li Kai Kohlhoff Patrick F. Riley 3DPC 78 959 0 22 Feb 2018
Junction Tree Variational Autoencoder for Molecular Graph Generation Wengong Jin Regina Barzilay Tommi Jaakkola 307 1,358 0 12 Feb 2018
GraphVAE: Towards Generation of Small Graphs Using Variational Autoencoders M. Simonovsky N. Komodakis GNN BDL 95 842 0 09 Feb 2018
Dynamic Graph CNN for Learning on Point Clouds Yue Wang Yongbin Sun Ziwei Liu Sanjay E. Sarma M. Bronstein Justin Solomon GNN 3DPC 238 6,102 0 24 Jan 2018
Molecular De Novo Design through Deep Reinforcement Learning Marcus Olivecrona T. Blaschke Ola Engkvist Hongming Chen BDL 102 1,003 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 137 2,911 0 07 Oct 2016