Lift Your Molecules: Molecular Graph Generation in Latent Euclidean Space

15 June 2024

Stephan Günnemann

Papers citing "Lift Your Molecules: Molecular Graph Generation in Latent Euclidean Space"

31 / 31 papers shown

Title
Classifier-free graph diffusion for molecular property targeting Matteo Ninniri Marco Podda Davide Bacciu 78 7 0 28 Dec 2023
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 69 57 0 12 Dec 2023
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 126 224 0 24 Oct 2022
Equivariant Energy-Guided SDE for Inverse Molecular Design Fan Bao Min Zhao Zhongkai Hao Pei‐Yun Li Chongxuan Li Jun Zhu DiffM 249 67 0 30 Sep 2022
Classifier-Free Diffusion Guidance Jonathan Ho Tim Salimans FaML 196 3,963 0 26 Jul 2022
Elucidating the Design Space of Diffusion-Based Generative Models Tero Karras M. Aittala Timo Aila S. Laine DiffM 210 2,018 0 01 Jun 2022
Equivariant Diffusion for Molecule Generation in 3D Emiel Hoogeboom Victor Garcia Satorras Clément Vignac Max Welling DiffM 127 620 0 31 Mar 2022
GeoDiff: a Geometric Diffusion Model for Molecular Conformation Generation Minkai Xu Lantao Yu Yang Song Chence Shi Stefano Ermon Jian Tang BDL DiffM 162 519 0 06 Mar 2022
Score-based Generative Modeling of Graphs via the System of Stochastic Differential Equations Jaehyeong Jo Seul Lee Sung Ju Hwang DiffM 67 227 0 05 Feb 2022
High-Resolution Image Synthesis with Latent Diffusion Models Robin Rombach A. Blattmann Dominik Lorenz Patrick Esser Bjorn Ommer 3DV 474 15,734 0 20 Dec 2021
Structured Denoising Diffusion Models in Discrete State-Spaces Jacob Austin Daniel D. Johnson Jonathan Ho Daniel Tarlow Rianne van den Berg DiffM 181 945 0 07 Jul 2021
Score-based Generative Modeling in Latent Space Arash Vahdat Karsten Kreis Jan Kautz DiffM 67 686 0 10 Jun 2021
Diffusion Models Beat GANs on Image Synthesis Prafulla Dhariwal Alex Nichol 253 7,933 0 11 May 2021
E(n) Equivariant Graph Neural Networks Victor Garcia Satorras Emiel Hoogeboom Max Welling 113 1,033 0 19 Feb 2021
Improved Denoising Diffusion Probabilistic Models Alex Nichol Prafulla Dhariwal DiffM 352 3,715 0 18 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 350 6,551 0 26 Nov 2020
Drug discovery with explainable artificial intelligence José Jiménez-Luna F. Grisoni G. Schneider 181 637 0 01 Jul 2020
Hierarchical Generation of Molecular Graphs using Structural Motifs Wengong Jin Regina Barzilay Tommi Jaakkola 81 288 0 08 Feb 2020
GraphAF: a Flow-based Autoregressive Model for Molecular Graph Generation Chence Shi Minkai Xu Zhaocheng Zhu Weinan Zhang Ming Zhang Jian Tang 175 438 0 26 Jan 2020
PyTorch: An Imperative Style, High-Performance Deep Learning Library Adam Paszke Sam Gross Francisco Massa Adam Lerer James Bradbury ... Sasank Chilamkurthy Benoit Steiner Lu Fang Junjie Bai Soumith Chintala ODL 529 42,559 0 03 Dec 2019
Generative Modeling by Estimating Gradients of the Data Distribution Yang Song Stefano Ermon SyDa DiffM 258 3,954 0 12 Jul 2019
Symmetry-adapted generation of 3d point sets for the targeted discovery of molecules Niklas W. A. Gebauer M. Gastegger Kristof T. Schütt 128 209 0 02 Jun 2019
Diagnosing and Enhancing VAE Models Bin Dai David Wipf DRL 65 381 0 14 Mar 2019
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 259 653 0 29 Nov 2018
GuacaMol: Benchmarking Models for De Novo Molecular Design Nathan Brown Marco Fiscato Marwin H. S. Segler Alain C. Vaucher ELM 114 711 0 22 Nov 2018
Constrained Graph Variational Autoencoders for Molecule Design Qi Liu Miltiadis Allamanis Marc Brockschmidt Alexander L. Gaunt BDL 77 456 0 23 May 2018
Fréchet ChemNet Distance: A metric for generative models for molecules in drug discovery Kristina Preuer Philipp Renz Thomas Unterthiner Sepp Hochreiter Günter Klambauer MedIm 96 339 0 26 Mar 2018
Junction Tree Variational Autoencoder for Molecular Graph Generation Wengong Jin Regina Barzilay Tommi Jaakkola 352 1,369 0 12 Feb 2018
SchNet: A continuous-filter convolutional neural network for modeling quantum interactions Kristof T. Schütt Pieter-Jan Kindermans Huziel Enoc Sauceda Felix Stefan Chmiela A. Tkatchenko K. Müller 155 1,086 0 26 Jun 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 174 2,939 0 07 Oct 2016
Deep Unsupervised Learning using Nonequilibrium Thermodynamics Jascha Narain Sohl-Dickstein Eric A. Weiss Niru Maheswaranathan Surya Ganguli SyDa DiffM 306 7,005 0 12 Mar 2015