3D Molecular Generation via Virtual Dynamics

12 February 2023

Papers citing "3D Molecular Generation via Virtual Dynamics"

21 / 21 papers shown

Title
Structure-based Drug Design with Equivariant Diffusion Models Arne Schneuing Yuanqi Du Charles Harris Arian R. Jamasb Ilia Igashov ... Pietro Lio Carla P. Gomes Max Welling Michael M. Bronstein B. Correia DiffM 135 225 0 24 Oct 2022
Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design Keir Adams Connor W. Coley 88 27 0 06 Oct 2022
Diffusion-based Molecule Generation with Informative Prior Bridges Lemeng Wu Chengyue Gong Xingchao Liu Mao Ye Qiang Liu DiffM 103 116 0 02 Sep 2022
Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets Xingang Peng Shitong Luo Jiaqi Guan Qi Xie Jian-wei Peng Jianzhu Ma 93 190 0 15 May 2022
Generating 3D Molecules for Target Protein Binding Meng Liu Youzhi Luo Kanji Uchino Koji Maruhashi Shuiwang Ji 73 121 0 19 Apr 2022
Equivariant Diffusion for Molecule Generation in 3D Emiel Hoogeboom Victor Garcia Satorras Clément Vignac Max Welling DiffM 133 623 0 31 Mar 2022
Keeping it Simple: Language Models can learn Complex Molecular Distributions Daniel Flam-Shepherd Kevin Zhu A. Aspuru‐Guzik 220 150 0 06 Dec 2021
Generating 3D Molecules Conditional on Receptor Binding Sites with Deep Generative Models Matthew Ragoza Tomohide Masuda D. Koes DiffM 67 117 0 28 Oct 2021
Rotation Invariant Graph Neural Networks using Spin Convolutions Muhammed Shuaibi Adeesh Kolluru Abhishek Das Aditya Grover Anuroop Sriram Zachary W. Ulissi C. L. Zitnick AI4CE 90 69 0 17 Jun 2021
3DMolNet: A Generative Network for Molecular Structures V. Nesterov Mario Wieser Volker Roth AI4CE 227 33 0 08 Oct 2020
Reinforcement Learning for Molecular Design Guided by Quantum Mechanics G. Simm Robert Pinsler José Miguel Hernández-Lobato AI4CE 77 85 0 18 Feb 2020
GraphAF: a Flow-based Autoregressive Model for Molecular Graph Generation Chence Shi Minkai Xu Zhaocheng Zhu Weinan Zhang Ming Zhang Jian Tang 181 438 0 26 Jan 2020
DeepScaffold: a comprehensive tool for scaffold-based de novo drug discovery using deep learning Yibo Li Jianxing Hu Yanxing Wang Jielong Zhou L. Zhang Zhenming Liu 76 94 0 20 Aug 2019
Graph Convolutional Policy Network for Goal-Directed Molecular Graph Generation Jiaxuan You Bowen Liu Rex Ying Vijay S. Pande J. Leskovec GNN 299 905 0 07 Jun 2018
Syntax-Directed Variational Autoencoder for Structured Data H. Dai Yingtao Tian Bo Dai Steven Skiena Le Song 115 329 0 24 Feb 2018
Sharp asymptotic and finite-sample rates of convergence of empirical measures in Wasserstein distance Jonathan Niles-Weed Francis R. Bach 213 421 0 01 Jul 2017
Objective-Reinforced Generative Adversarial Networks (ORGAN) for Sequence Generation Models G. L. Guimaraes Benjamín Sánchez-Lengeling Carlos Outeiral Pedro Luis Cunha Farias Alán Aspuru-Guzik GAN 92 525 0 30 May 2017
Molecular Generation with Recurrent Neural Networks (RNNs) E. Bjerrum Richard Threlfall 77 113 0 12 May 2017
Molecular De Novo Design through Deep Reinforcement Learning Marcus Olivecrona T. Blaschke Ola Engkvist Hongming Chen BDL 152 1,019 0 25 Apr 2017
Grammar Variational Autoencoder Matt J. Kusner Brooks Paige José Miguel Hernández-Lobato BDL DRL 93 844 0 06 Mar 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 180 2,945 0 07 Oct 2016