Inverse design of 3d molecular structures with conditional generative neural networks

10 September 2021

Niklas W. A. Gebauer

M. Gastegger

Stefaan S. P. Hessmann

Papers citing "Inverse design of 3d molecular structures with conditional generative neural networks"

25 / 25 papers shown

Title
Design Topological Materials by Reinforcement Fine-Tuned Generative Model Haosheng Xu Dongheng Qian Zhixuan Liu Yadong Jiang Jing Wang 34 1 0 17 Apr 2025
Towards Unified Latent Space for 3D Molecular Latent Diffusion Modeling Yanchen Luo Zhiyuan Liu Yi Zhao Sihang Li Kenji Kawaguchi Tat-Seng Chua X. Wang MedIm 67 0 0 19 Mar 2025
Multilevel Generative Samplers for Investigating Critical Phenomena Ankur Singha E. Cellini K. Nicoli K. Jansen Stefan Kühn Shinichi Nakajima 64 1 0 11 Mar 2025
NExT-Mol: 3D Diffusion Meets 1D Language Modeling for 3D Molecule Generation Zhiyuan Liu Yanchen Luo Han Huang Enzhi Zhang Sihang Li Junfeng Fang Yaorui Shi X. Wang Kenji Kawaguchi Tat-Seng Chua 100 3 0 18 Feb 2025
MOFFlow: Flow Matching for Structure Prediction of Metal-Organic Frameworks N. Kim Seongsu Kim Minsu Kim Jinkyoo Park Sungsoo Ahn AI4CE 41 0 0 07 Oct 2024
Geometric Representation Condition Improves Equivariant Molecule Generation Zian Li Cai Zhou Xiyuan Wang Xingang Peng Muhan Zhang 45 1 0 04 Oct 2024
Guided Multi-objective Generative AI to Enhance Structure-based Drug Design Amit Kadan Kevin Ryczko Erika Lloyd A. Roitberg Takeshi Yamazaki 87 1 0 20 May 2024
A Survey of Geometric Graph Neural Networks: Data Structures, Models and Applications Jiaqi Han Jiacheng Cen Liming Wu Zongzhao Li Xiangzhe Kong ... Zhewei Wei Deli Zhao Yu Rong Wenbing Huang Wenbing Huang AI4CE 34 20 0 01 Mar 2024
Overcoming Order in Autoregressive Graph Generation Edo Cohen-Karlik Eyal Rozenberg Daniel Freedman 34 1 0 04 Feb 2024
An Equivariant Generative Framework for Molecular Graph-Structure Co-Design Zaixin Zhang Qi Liu Cheekong Lee Chang-Yu Hsieh Enhong Chen 19 18 0 12 Apr 2023
A Comprehensive Survey on Deep Graph Representation Learning Wei Ju Zheng Fang Yiyang Gu Zequn Liu Qingqing Long ... Jingyang Yuan Yusheng Zhao Yifan Wang Xiao Luo Ming Zhang GNN AI4TS 48 141 0 11 Apr 2023
Multi-Constraint Molecular Generation using Sparsely Labelled Training Data for Localized High-Concentration Electrolyte Diluent Screening J. Mailoa Xin Li J. Qiu Shengyu Zhang 17 0 0 12 Jan 2023
Protein-Ligand Complex Generator & Drug Screening via Tiered Tensor Transform J. Mailoa Zhaofeng Ye J. Qiu Chang-Yu Hsieh Shengyu Zhang 30 3 0 03 Jan 2023
Improving Molecule Properties Through 2-Stage VAE Chenghui Zhou Barnabás Póczós DRL 23 1 0 06 Dec 2022
Random Copolymer inverse design system orienting on Accurate discovering of Antimicrobial peptide-mimetic copolymers Tianyu Wu Yang Tang 14 0 0 30 Nov 2022
Structure-based drug design with geometric deep learning Clemens Isert Kenneth Atz G. Schneider 53 104 0 19 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
Equivariant Energy-Guided SDE for Inverse Molecular Design Fan Bao Min Zhao Zhongkai Hao Pei‐Yun Li Chongxuan Li Jun Zhu DiffM 187 63 0 30 Sep 2022
Cluster Generation via Deep Energy-Based Model A. Y. Artsukevich S. Lepeshkin 27 0 0 17 Jun 2022
MolGenSurvey: A Systematic Survey in Machine Learning Models for Molecule Design Yuanqi Du Tianfan Fu Jimeng Sun Shengchao Liu AI4CE 31 86 0 28 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 24 496 0 06 Mar 2022
Geometric Deep Learning on Molecular Representations Kenneth Atz F. Grisoni G. Schneider AI4CE 34 287 0 26 Jul 2021
Generating stable molecules using imitation and reinforcement learning S. A. Meldgaard Jonas Köhler H. L. Mortensen Mads-Peter V. Christiansen Frank Noé B. Hammer 185 13 0 11 Jul 2021
E(3)-Equivariant Graph Neural Networks for Data-Efficient and Accurate Interatomic Potentials Simon L. Batzner Albert Musaelian Lixin Sun Mario Geiger J. Mailoa M. Kornbluth N. Molinari Tess E. Smidt Boris Kozinsky 203 1,238 0 08 Jan 2021
3DMolNet: A Generative Network for Molecular Structures V. Nesterov Mario Wieser Volker Roth AI4CE 170 33 0 08 Oct 2020