Molecular geometry prediction using a deep generative graph neural network

31 March 2019

Papers citing "Molecular geometry prediction using a deep generative graph neural network"

33 / 33 papers shown

Title
DMGNN: Detecting and Mitigating Backdoor Attacks in Graph Neural Networks Hao Sui Bing Chen J. Zhang Chengcheng Zhu Di Wu Qinghua Lu Guodong Long AAML 31 1 0 18 Oct 2024
Unified framework for diffusion generative models in SO(3): applications in computer vision and astrophysics Yesukhei Jagvaral F. Lanusse Rachel Mandelbaum DiffM 35 5 0 18 Dec 2023
AI-Generated Content (AIGC) for Various Data Modalities: A Survey Lin Geng Foo Hossein Rahmani Xiaozhong Liu 78 31 0 27 Aug 2023
ChiENN: Embracing Molecular Chirality with Graph Neural Networks Piotr Gaiñski Michał Koziarski Jacek Tabor Marek Śmieja GNN 34 3 0 05 Jul 2023
Implicit Transfer Operator Learning: Multiple Time-Resolution Surrogates for Molecular Dynamics M. Schreiner Ole Winther Simon Olsson OOD AI4CE 41 13 0 29 May 2023
3D Molecular Geometry Analysis with 2D Graphs Zhao Xu Yaochen Xie Youzhi Luo Xuan Zhang Xinyi Xu Meng Liu Kaleb Dickerson Cheng Deng Maho Nakata Shuiwang Ji 24 1 0 01 May 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 54 141 0 11 Apr 2023
Graph Representation Learning for Interactive Biomolecule Systems Xinye Xiong Bingxin Zhou Yu Guang Wang AI4CE GNN 41 0 0 05 Apr 2023
Do Deep Learning Methods Really Perform Better in Molecular Conformation Generation? G. Zhou Zhifeng Gao Zhewei Wei Hang Zheng Guolin Ke OOD AI4CE BDL 33 15 0 14 Feb 2023
TopoImb: Toward Topology-level Imbalance in Learning from Graphs Tianxiang Zhao Dongsheng Luo Xiang Zhang Suhang Wang AI4CE 30 11 0 16 Dec 2022
Leveraging Orbital Information and Atomic Feature in Deep Learning Model Xiangru Yang 11 0 0 29 Oct 2022
MDM: Molecular Diffusion Model for 3D Molecule Generation Lei Huang Hengtong Zhang Tingyang Xu Ka-Chun Wong DiffM 20 81 0 13 Sep 2022
Diffusion-based Molecule Generation with Informative Prior Bridges Lemeng Wu Chengyue Gong Xingchao Liu Mao Ye Qiang Liu DiffM 25 108 0 02 Sep 2022
Unified 2D and 3D Pre-Training of Molecular Representations Jinhua Zhu Yingce Xia Lijun Wu Shufang Xie Tao Qin Wen-gang Zhou Houqiang Li Tie-Yan Liu AI4CE 57 67 0 14 Jul 2022
Towards Faithful and Consistent Explanations for Graph Neural Networks Tianxiang Zhao Dongsheng Luo Xiang Zhang Suhang Wang FAtt 54 18 0 27 May 2022
Equivariant quantum circuits for learning on weighted graphs Andrea Skolik Michele Cattelan S. Yarkoni Thomas Bäck Vedran Dunjko 26 68 0 12 May 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 50 496 0 06 Mar 2022
Exploring Edge Disentanglement for Node Classification Tianxiang Zhao Xiang Zhang Suhang Wang 35 35 0 23 Feb 2022
Direct Molecular Conformation Generation Jinhua Zhu Yingce Xia Chang-Shu Liu Lijun Wu Shufang Xie ... Tao Qin Wen-gang Zhou Houqiang Li Haiguang Liu Tie-Yan Liu 31 41 0 03 Feb 2022
Deep Molecular Representation Learning via Fusing Physical and Chemical Information Shuwen Yang Ziyao Li Guojie Song Lingsheng Cai AI4CE 38 28 0 28 Nov 2021
Equivalent Distance Geometry Error for Molecular Conformation Comparison Shuwen Yang Tianyu Wen Ziyao Li Guojie Song 21 0 0 13 Nov 2021
Learning 3D Representations of Molecular Chirality with Invariance to Bond Rotations Keir Adams L. Pattanaik Connor W. Coley 21 32 0 08 Oct 2021
Inverse design of 3d molecular structures with conditional generative neural networks Niklas W. A. Gebauer M. Gastegger Stefaan S. P. Hessmann Klaus-Robert Muller Kristof T. Schütt AI4CE 192 166 0 10 Sep 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 27 135 0 08 Jun 2021
An End-to-End Framework for Molecular Conformation Generation via Bilevel Programming Minkai Xu Wujie Wang Shitong Luo Chence Shi Yoshua Bengio Rafael Gómez-Bombarelli Jian Tang 3DV 37 78 0 15 May 2021
Learning Gradient Fields for Molecular Conformation Generation Chence Shi Shitong Luo Minkai Xu Jian Tang DiffM AI4CE 31 212 0 09 May 2021
Learning Neural Generative Dynamics for Molecular Conformation Generation Minkai Xu Shitong Luo Yoshua Bengio Jian-wei Peng Jian Tang AI4CE 19 115 0 20 Feb 2021
Few-Shot Graph Learning for Molecular Property Prediction Zhichun Guo Chuxu Zhang W. Yu John E. Herr Olaf Wiest Meng Jiang Nitesh V. Chawla AI4CE 119 170 0 16 Feb 2021
A Generative Model for Molecular Distance Geometry G. Simm José Miguel Hernández-Lobato GAN 24 107 0 25 Sep 2019
Data-Driven Approach to Encoding and Decoding 3-D Crystal Structures Jordan Hoffmann Louis Maestrati Yoshihide Sawada Jian Tang Jean Michel D. Sellier Yoshua Bengio DiffM 3DV 22 66 0 03 Sep 2019
Symmetry-adapted generation of 3d point sets for the targeted discovery of molecules Niklas W. A. Gebauer M. Gastegger Kristof T. Schütt 35 201 0 02 Jun 2019
Junction Tree Variational Autoencoder for Molecular Graph Generation Wengong Jin Regina Barzilay Tommi Jaakkola 224 1,340 0 12 Feb 2018