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3D molecule generation by denoising voxel grids

13 June 2023

Papers citing "3D molecule generation by denoising voxel grids"

44 / 44 papers shown

Title
All-atom Diffusion Transformers: Unified generative modelling of molecules and materials Chaitanya K. Joshi Xiang Fu Yi-Lun Liao Vahe Gharakhanyan Benjamin Kurt Miller Anuroop Sriram Zachary W. Ulissi DiffM 184 10 0 05 Mar 2025
A noise-corrected Langevin algorithm and sampling by half-denoising Aapo Hyvärinen DiffM 84 1 0 08 Oct 2024
Chain of Log-Concave Markov Chains Saeed Saremi Ji Won Park Francis R. Bach 45 7 0 31 May 2023
Universal Smoothed Score Functions for Generative Modeling Saeed Saremi R. Srivastava Francis R. Bach DiffM 54 5 0 21 Mar 2023
MiDi: Mixed Graph and 3D Denoising Diffusion for Molecule Generation Clément Vignac Nagham Osman Laura Toni P. Frossard DiffM 82 63 0 17 Feb 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 Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design Keir Adams Connor W. Coley 82 27 0 06 Oct 2022
Diffusion-based Molecule Generation with Informative Prior Bridges Lemeng Wu Chengyue Gong Xingchao Liu Mao Ye Qiang Liu DiffM 93 116 0 02 Sep 2022
e3nn: Euclidean Neural Networks Mario Geiger Tess E. Smidt 75 185 0 18 Jul 2022
MACE: Higher Order Equivariant Message Passing Neural Networks for Fast and Accurate Force Fields Ilyes Batatia D. P. Kovács G. Simm Christoph Ortner Gábor Csányi 89 501 0 15 Jun 2022
Torsional Diffusion for Molecular Conformer Generation Bowen Jing Gabriele Corso Jeffrey Chang Regina Barzilay Tommi Jaakkola DiffM BDL 93 273 0 01 Jun 2022
Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets Xingang Peng Shitong Luo Jiaqi Guan Qi Xie Jian-wei Peng Jianzhu Ma 79 190 0 15 May 2022
Equivariant Diffusion for Molecule Generation in 3D Emiel Hoogeboom Victor Garcia Satorras Clément Vignac Max Welling DiffM 133 622 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 162 521 0 06 Mar 2022
Generating 3D Molecules Conditional on Receptor Binding Sites with Deep Generative Models Matthew Ragoza Tomohide Masuda D. Koes DiffM 57 117 0 28 Oct 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 92 137 0 08 Jun 2021
Diffusion Models Beat GANs on Image Synthesis Prafulla Dhariwal Alex Nichol 271 7,958 0 11 May 2021
Learning Gradient Fields for Molecular Conformation Generation Chence Shi Shitong Luo Minkai Xu Jian Tang DiffM AI4CE 79 216 0 09 May 2021
E(n) Equivariant Graph Neural Networks Victor Garcia Satorras Emiel Hoogeboom Max Welling 113 1,035 0 19 Feb 2021
ATOM3D: Tasks On Molecules in Three Dimensions Raphael J. L. Townshend M. Vögele Patricia Suriana Alexander Derry Alexander Powers ... Brandon M. Anderson Stephan Eismann Risi Kondor Russ Altman R. Dror AI4CE 100 125 0 07 Dec 2020
Symmetry-Aware Actor-Critic for 3D Molecular Design G. Simm Robert Pinsler Gábor Csányi José Miguel Hernández-Lobato AI4CE 78 65 0 25 Nov 2020
Learning from Protein Structure with Geometric Vector Perceptrons Bowen Jing Stephan Eismann Patricia Suriana Raphael J. L. Townshend R. Dror GNN 3DV 75 494 0 03 Sep 2020
GEOM: Energy-annotated molecular conformations for property prediction and molecular generation Simon Axelrod Rafael Gómez-Bombarelli 3DV AI4CE 94 221 0 09 Jun 2020
Equivariant Flows: Exact Likelihood Generative Learning for Symmetric Densities Jonas Köhler Leon Klein Frank Noé DRL 108 278 0 03 Jun 2020
A Generative Model for Molecular Distance Geometry G. Simm José Miguel Hernández-Lobato GAN 77 108 0 25 Sep 2019
Point-Voxel CNN for Efficient 3D Deep Learning Zhijian Liu Haotian Tang Chengyue Wu Song Han 3DPC 132 674 0 08 Jul 2019
Symmetry-adapted generation of 3d point sets for the targeted discovery of molecules Niklas W. A. Gebauer M. Gastegger Kristof T. Schütt 134 211 0 02 Jun 2019
Provably Powerful Graph Networks Haggai Maron Heli Ben-Hamu Hadar Serviansky Y. Lipman 133 582 0 27 May 2019
Generating equilibrium molecules with deep neural networks Niklas W. A. Gebauer M. Gastegger Kristof T. Schütt BDL 60 38 0 26 Oct 2018
Weisfeiler and Leman Go Neural: Higher-order Graph Neural Networks Christopher Morris Martin Ritzert Matthias Fey William L. Hamilton J. E. Lenssen Gaurav Rattan Martin Grohe GNN 194 1,645 0 04 Oct 2018
How Powerful are Graph Neural Networks? Keyulu Xu Weihua Hu J. Leskovec Stefanie Jegelka GNN 257 7,705 0 01 Oct 2018
3D Steerable CNNs: Learning Rotationally Equivariant Features in Volumetric Data Maurice Weiler Mario Geiger Max Welling Wouter Boomsma Taco S. Cohen 3DPC 118 507 0 06 Jul 2018
Group Normalization Yuxin Wu Kaiming He 239 3,672 0 22 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 98 978 0 22 Feb 2018
Junction Tree Variational Autoencoder for Molecular Graph Generation Wengong Jin Regina Barzilay Tommi Jaakkola 356 1,371 0 12 Feb 2018
Application of generative autoencoder in de novo molecular design T. Blaschke Marcus Olivecrona Ola Engkvist J. Bajorath Hongming Chen AI4CE 103 345 0 21 Nov 2017
Underdamped Langevin MCMC: A non-asymptotic analysis Xiang Cheng Niladri S. Chatterji Peter L. Bartlett Michael I. Jordan 92 301 0 12 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 87 525 0 30 May 2017
MoleculeNet: A Benchmark for Molecular Machine Learning Zhenqin Wu Bharath Ramsundar Evan N. Feinberg Joseph Gomes C. Geniesse Aneesh S. Pappu K. Leswing Vijay S. Pande OOD 343 1,839 0 02 Mar 2017
Sigmoid-Weighted Linear Units for Neural Network Function Approximation in Reinforcement Learning Stefan Elfwing E. Uchibe Kenji Doya 136 1,746 0 10 Feb 2017
Variational Inference with Normalizing Flows Danilo Jimenez Rezende S. Mohamed DRL BDL 322 4,197 0 21 May 2015
Deep Unsupervised Learning using Nonequilibrium Thermodynamics Jascha Narain Sohl-Dickstein Eric A. Weiss Niru Maheswaranathan Surya Ganguli SyDa DiffM 312 7,031 0 12 Mar 2015
Understanding image representations by measuring their equivariance and equivalence Karel Lenc Andrea Vedaldi SSL FAtt 114 537 0 21 Nov 2014
Auto-Encoding Variational Bayes Diederik P. Kingma Max Welling BDL 455 16,922 0 20 Dec 2013