Generating 3D Molecules for Target Protein Binding

Generating 3D Molecules for Target Protein Binding

19 April 2022

Papers citing "Generating 3D Molecules for Target Protein Binding"

19 / 19 papers shown

Title
BoKDiff: Best-of-K Diffusion Alignment for Target-Specific 3D Molecule Generation Ali Khodabandeh Yalabadi Mehdi Yazdani-Jahromi O. Garibay 33 0 0 28 Jan 2025
Generative Flows on Synthetic Pathway for Drug Design Seonghwan Seo Minsu Kim Tony Shen Martin Ester Jinkyoo Park Sungsoo Ahn Woo Youn Kim 37 3 0 06 Oct 2024
Aligning Target-Aware Molecule Diffusion Models with Exact Energy Optimization Siyi Gu Minkai Xu Alexander Powers Weili Nie Tomas Geffner Karsten Kreis J. Leskovec Arash Vahdat Stefano Ermon 43 7 0 01 Jul 2024
Molecular Diffusion Models with Virtual Receptors Matan Halfon Eyal Rozenberg Ehud Rivlin Daniel Freedman 45 0 0 26 Jun 2024
Guided Multi-objective Generative AI to Enhance Structure-based Drug Design Amit Kadan Kevin Ryczko Erika Lloyd A. Roitberg Takeshi Yamazaki 85 0 0 20 May 2024
Generalist Equivariant Transformer Towards 3D Molecular Interaction Learning Xiangzhe Kong Wen-bing Huang Yang Liu 20 13 0 02 Jun 2023
Semi-Equivariant Conditional Normalizing Flows Eyal Rozenberg Daniel Freedman 22 0 0 13 Apr 2023
A Survey on Protein Representation Learning: Retrospect and Prospect Lirong Wu Yu-Feng Huang H. Lin Stan Z. Li AI4TS 20 12 0 31 Dec 2022
DiffBP: Generative Diffusion of 3D Molecules for Target Protein Binding Haitao Lin Yufei Huang Odin Zhang Siqi Ma Meng Liu X. Li Lirong Wu Shuiwang Ji Tingjun Hou Stan Z. Li DiffM 16 60 0 21 Nov 2022
Innovative Drug-like Molecule Generation from Flow-based Generative Model Haotian Zhang Lin Wan 17 0 0 12 Nov 2022
Semi-Equivariant Continuous Normalizing Flows for Target-Aware Molecule Generation Eyal Rozenberg Daniel Freedman 19 0 0 09 Nov 2022
Structure-based Drug Design with Equivariant Diffusion Models Arne Schneuing Yuanqi Du Charles Harris Arian R. Jamasb Ilia Igashov ... Pietro Lió Carla P. Gomes Max Welling Michael M. Bronstein B. Correia DiffM 29 193 0 24 Oct 2022
Augmentations in Hypergraph Contrastive Learning: Fabricated and Generative Tianxin Wei Yuning You Tianlong Chen Yang Shen Jingrui He Zhangyang Wang 22 45 0 07 Oct 2022
Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design Keir Adams Connor W. Coley 34 25 0 06 Oct 2022
Condensing Graphs via One-Step Gradient Matching Wei Jin Xianfeng Tang Haoming Jiang Zheng Li Danqing Zhang Jiliang Tang Bin Ying DD 23 98 0 15 Jun 2022
A 3D Generative Model for Structure-Based Drug Design Shitong Luo Jiaqi Guan Jianzhu Ma Jian-wei Peng DiffM 65 178 0 20 Mar 2022
GraphDF: A Discrete Flow Model for Molecular Graph Generation Youzhi Luo Keqiang Yan Shuiwang Ji DRL 171 187 0 01 Feb 2021
3DMolNet: A Generative Network for Molecular Structures V. Nesterov Mario Wieser Volker Roth AI4CE 162 33 0 08 Oct 2020
Junction Tree Variational Autoencoder for Molecular Graph Generation Wengong Jin Regina Barzilay Tommi Jaakkola 219 1,332 0 12 Feb 2018