DecompOpt: Controllable and Decomposed Diffusion Models for
Structure-based Molecular Optimization

DecompOpt: Controllable and Decomposed Diffusion Models for Structure-based Molecular Optimization

7 March 2024

Liang Wang

Quanquan Gu

Papers citing "DecompOpt: Controllable and Decomposed Diffusion Models for Structure-based Molecular Optimization"

8 / 8 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
Differentially Private Kernel Density Estimation Erzhi Liu Jerry Yao-Chieh Hu Alex Reneau Zhao Song Han Liu 50 3 0 03 Sep 2024
Fragment-Masked Diffusion for Molecular Optimization Kun Li Xiantao Cai Jia Wu Shirui Pan Huiting Xu Bo Du Wenbin Hu 33 0 0 17 Aug 2024
Structure-Based Drug Design via 3D Molecular Generative Pre-training and Sampling Yuwei Yang Siqi Ouyang Xueyu Hu Mingyue Zheng Hao Zhou Lei Li 18 1 0 22 Feb 2024
A 3D Generative Model for Structure-Based Drug Design Shitong Luo Jiaqi Guan Jianzhu Ma Jian-wei Peng DiffM 65 176 0 20 Mar 2022
RePaint: Inpainting using Denoising Diffusion Probabilistic Models Andreas Lugmayr Martin Danelljan Andrés Romero F. I. F. Richard Yu Radu Timofte Luc Van Gool DiffM 203 1,330 0 24 Jan 2022
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 167 628 0 29 Nov 2018
Junction Tree Variational Autoencoder for Molecular Graph Generation Wengong Jin Regina Barzilay Tommi Jaakkola 211 1,329 0 12 Feb 2018