Mixed Continuous and Categorical Flow Matching for 3D De Novo Molecule Generation

30 April 2024

Papers citing "Mixed Continuous and Categorical Flow Matching for 3D De Novo Molecule Generation"

20 / 20 papers shown

Title
Clifford Group Equivariant Diffusion Models for 3D Molecular Generation Cong Liu Sharvaree P. Vadgama David Ruhe Erik Bekkers Patrick Forré DiffM 49 0 0 22 Apr 2025
Bayesian Flow Is All You Need to Sample Out-of-Distribution Chemical Spaces Nianze Tao OOD OODD BDL 144 0 0 16 Dec 2024
Equivariant Flow Matching with Hybrid Probability Transport Yuxuan Song Jingjing Gong Minkai Xu Ziyao Cao Yanyan Lan Stefano Ermon Hao Zhou Wei-Ying Ma DiffM 55 51 0 12 Dec 2023
Navigating the Design Space of Equivariant Diffusion-Based Generative Models for De Novo 3D Molecule Generation Tuan Le Julian Cremer Frank Noé Djork-Arné Clevert Kristof T. Schütt DiffM 47 30 0 29 Sep 2023
Flow Matching on General Geometries Ricky T. Q. Chen Y. Lipman AI4CE 75 77 0 07 Feb 2023
Continuous diffusion for categorical data Sander Dieleman Laurent Sartran Arman Roshannai Nikolay Savinov Yaroslav Ganin ... Conor Durkan Curtis Hawthorne Rémi Leblond Will Grathwohl J. Adler DiffM 70 104 0 28 Nov 2022
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 69 210 0 24 Oct 2022
Flow Straight and Fast: Learning to Generate and Transfer Data with Rectified Flow Xingchao Liu Chengyue Gong Qiang Liu OOD 126 960 0 07 Sep 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
Structured Denoising Diffusion Models in Discrete State-Spaces Jacob Austin Daniel D. Johnson Jonathan Ho Daniel Tarlow Rianne van den Berg DiffM 109 900 0 07 Jul 2021
Equivariant Graph Neural Networks for 3D Macromolecular Structure Bowen Jing Stephan Eismann Pratham N. Soni R. Dror 36 100 0 07 Jun 2021
E(n) Equivariant Graph Neural Networks Victor Garcia Satorras Emiel Hoogeboom Max Welling 71 997 0 19 Feb 2021
Score-Based Generative Modeling through Stochastic Differential Equations Yang Song Jascha Narain Sohl-Dickstein Diederik P. Kingma Abhishek Kumar Stefano Ermon Ben Poole DiffM SyDa 277 6,293 0 26 Nov 2020
GEOM: Energy-annotated molecular conformations for property prediction and molecular generation Simon Axelrod Rafael Gómez-Bombarelli 3DV AI4CE 57 214 0 09 Jun 2020
GraphAF: a Flow-based Autoregressive Model for Molecular Graph Generation Chence Shi Minkai Xu Zhaocheng Zhu Weinan Zhang Ming Zhang Jian Tang 156 434 0 26 Jan 2020
Symmetry-adapted generation of 3d point sets for the targeted discovery of molecules Niklas W. A. Gebauer M. Gastegger Kristof T. Schütt 92 204 0 02 Jun 2019
Graph Convolutional Policy Network for Goal-Directed Molecular Graph Generation Jiaxuan You Bowen Liu Rex Ying Vijay S. Pande J. Leskovec GNN 272 895 0 07 Jun 2018
Syntax-Directed Variational Autoencoder for Structured Data H. Dai Yingtao Tian Bo Dai Steven Skiena Le Song 77 325 0 24 Feb 2018
Junction Tree Variational Autoencoder for Molecular Graph Generation Wengong Jin Regina Barzilay Tommi Jaakkola 303 1,358 0 12 Feb 2018
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