Generating 3D Binding Molecules Using Shape-Conditioned Diffusion Models with Guidance

9 February 2025

Papers citing "Generating 3D Binding Molecules Using Shape-Conditioned Diffusion Models with Guidance"

24 / 24 papers shown

Title
Planning with Diffusion Models for Target-Oriented Dialogue Systems Hanwen Du Bo Peng Xia Ning 63 0 0 23 Apr 2025
GPT-4 Technical Report OpenAI OpenAI OpenAI Josh Achiam Steven Adler Sandhini Agarwal Lama Ahmad ... Shengjia Zhao Tianhao Zheng Juntang Zhuang William Zhuk Barret Zoph LLMAG MLLM 1.5K 14,631 0 15 Mar 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 124 224 0 24 Oct 2022
Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design Keir Adams Connor W. Coley 77 27 0 06 Oct 2022
Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets Xingang Peng Shitong Luo Jiaqi Guan Qi Xie Jian-wei Peng Jianzhu Ma 79 189 0 15 May 2022
Generating 3D Molecules for Target Protein Binding Meng Liu Youzhi Luo Kanji Uchino Koji Maruhashi Shuiwang Ji 66 121 0 19 Apr 2022
Equivariant Diffusion for Molecule Generation in 3D Emiel Hoogeboom Victor Garcia Satorras Clément Vignac Max Welling DiffM 127 618 0 31 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
Geometric Deep Learning on Molecular Representations Kenneth Atz F. Grisoni G. Schneider AI4CE 92 299 0 26 Jul 2021
Diffusion Models Beat GANs on Image Synthesis Prafulla Dhariwal Alex Nichol 244 7,933 0 11 May 2021
Vector Neurons: A General Framework for SO(3)-Equivariant Networks Congyue Deng Or Litany Yueqi Duan A. Poulenard Andrea Tagliasacchi Leonidas Guibas 3DPC 180 328 0 25 Apr 2021
Improved Denoising Diffusion Probabilistic Models Alex Nichol Prafulla Dhariwal DiffM 352 3,715 0 18 Feb 2021
Argmax Flows and Multinomial Diffusion: Learning Categorical Distributions Emiel Hoogeboom Didrik Nielsen P. Jaini Patrick Forré Max Welling DiffM 293 425 0 10 Feb 2021
Denoising Diffusion Implicit Models Jiaming Song Chenlin Meng Stefano Ermon VLM DiffM 289 7,454 0 06 Oct 2020
DiffWave: A Versatile Diffusion Model for Audio Synthesis Zhifeng Kong Ming-Yu Liu Jiaji Huang Kexin Zhao Bryan Catanzaro DiffM BDL 158 1,466 0 21 Sep 2020
Learning from Protein Structure with Geometric Vector Perceptrons Bowen Jing Stephan Eismann Patricia Suriana Raphael J. L. Townshend R. Dror GNN 3DV 71 488 0 03 Sep 2020
Denoising Diffusion Probabilistic Models Jonathan Ho Ajay Jain Pieter Abbeel DiffM 669 18,276 0 19 Jun 2020
Equivariant Flows: Exact Likelihood Generative Learning for Symmetric Densities Jonas Köhler Leon Klein Frank Noé DRL 101 274 0 03 Jun 2020
The Synthesizability of Molecules Proposed by Generative Models Wenhao Gao Connor W. Coley 63 257 0 17 Feb 2020
DeepSDF: Learning Continuous Signed Distance Functions for Shape Representation Jeong Joon Park Peter R. Florence Julian Straub Richard Newcombe S. Lovegrove 3DV 133 3,704 0 16 Jan 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
Junction Tree Variational Autoencoder for Molecular Graph Generation Wengong Jin Regina Barzilay Tommi Jaakkola 352 1,369 0 12 Feb 2018
Dynamic Graph CNN for Learning on Point Clouds Yue Wang Yongbin Sun Ziwei Liu Sanjay E. Sarma M. Bronstein Justin Solomon GNN 3DPC 257 6,168 0 24 Jan 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 171 2,939 0 07 Oct 2016