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

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"

11 / 11 papers shown

Title
GEOM-Drugs Revisited: Toward More Chemically Accurate Benchmarks for 3D Molecule Generation Filipp Nikitin Ian Dunn D. Koes Olexandr Isayev 39 0 0 30 Apr 2025
Generative Modeling of Discrete Joint Distributions by E-Geodesic Flow Matching on Assignment Manifolds Bastian Boll Daniel Gonzalez-Alvarado Christoph Schnörr DRL 45 4 0 12 Feb 2024
Dirichlet Flow Matching with Applications to DNA Sequence Design Hannes Stärk Bowen Jing Chenyu Wang Gabriele Corso Bonnie Berger Regina Barzilay Tommi Jaakkola BDL 36 45 0 08 Feb 2024
Generative Flows on Discrete State-Spaces: Enabling Multimodal Flows with Applications to Protein Co-Design Andrew Campbell Jason Yim Regina Barzilay Tom Rainforth Tommi Jaakkola AI4CE 60 96 0 07 Feb 2024
MUDiff: Unified Diffusion for Complete Molecule Generation Chenqing Hua Sitao Luan Minkai Xu Rex Ying Jie Fu Stefano Ermon Doina Precup DiffM 36 34 0 28 Apr 2023
Stochastic Interpolants: A Unifying Framework for Flows and Diffusions M. S. Albergo Nicholas M. Boffi Eric Vanden-Eijnden DiffM 240 260 0 15 Mar 2023
A Continuous Time Framework for Discrete Denoising Models Andrew Campbell Joe Benton Valentin De Bortoli Tom Rainforth George Deligiannidis Arnaud Doucet DiffM 172 132 0 30 May 2022
Argmax Flows and Multinomial Diffusion: Learning Categorical Distributions Emiel Hoogeboom Didrik Nielsen P. Jaini Patrick Forré Max Welling DiffM 199 392 0 10 Feb 2021
Learning a Continuous Representation of 3D Molecular Structures with Deep Generative Models Matthew Ragoza Tomohide Masuda D. Koes DiffM MedIm 59 25 0 17 Oct 2020
Graph Convolutional Policy Network for Goal-Directed Molecular Graph Generation Jiaxuan You Bowen Liu Rex Ying Vijay S. Pande J. Leskovec GNN 181 878 0 07 Jun 2018
Junction Tree Variational Autoencoder for Molecular Graph Generation Wengong Jin Regina Barzilay Tommi Jaakkola 208 1,205 0 12 Feb 2018