Learning Neural Generative Dynamics for Molecular Conformation Generation

20 February 2021

Jian Tang

Papers citing "Learning Neural Generative Dynamics for Molecular Conformation Generation"

23 / 73 papers shown

Title
Long Range Graph Benchmark Vijay Prakash Dwivedi Ladislav Rampášek Mikhail Galkin Alipanah Parviz Guy Wolf A. Luu Dominique Beaini 26 193 0 16 Jun 2022
Torsional Diffusion for Molecular Conformer Generation Bowen Jing Gabriele Corso Jeffrey Chang Regina Barzilay Tommi Jaakkola DiffM BDL 25 259 0 01 Jun 2022
3DLinker: An E(3) Equivariant Variational Autoencoder for Molecular Linker Design Yinan Huang Xing Peng Jianzhu Ma Muhan Zhang BDL 28 47 0 15 May 2022
DiffMD: A Geometric Diffusion Model for Molecular Dynamics Simulations Fang Wu Stan Z. Li DiffM 19 31 0 19 Apr 2022
GeoDiff: a Geometric Diffusion Model for Molecular Conformation Generation Minkai Xu Lantao Yu Yang Song Chence Shi Stefano Ermon Jian Tang BDL DiffM 18 495 0 06 Mar 2022
EquiBind: Geometric Deep Learning for Drug Binding Structure Prediction Hannes Stärk O. Ganea L. Pattanaik Regina Barzilay Tommi Jaakkola 8 262 0 07 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 26 41 0 03 Feb 2022
Generative Coarse-Graining of Molecular Conformations Wujie Wang Minkai Xu Chen Cai Benjamin Kurt Miller Tess E. Smidt Yusu Wang Jian Tang Rafael Gómez-Bombarelli 19 34 0 28 Jan 2022
Equivalent Distance Geometry Error for Molecular Conformation Comparison Shuwen Yang Tianyu Wen Ziyao Li Guojie Song 13 0 0 13 Nov 2021
SE(3) Equivariant Graph Neural Networks with Complete Local Frames Weitao Du He Zhang Yuanqi Du Qi Meng Wei-Neng Chen Bin Shao Tie-Yan Liu 48 79 0 26 Oct 2021
Crystal Diffusion Variational Autoencoder for Periodic Material Generation Tian Xie Xiang Fu O. Ganea Regina Barzilay Tommi Jaakkola DiffM BDL 206 230 0 12 Oct 2021
Learning 3D Representations of Molecular Chirality with Invariance to Bond Rotations Keir Adams L. Pattanaik Connor W. Coley 19 32 0 08 Oct 2021
3D Infomax improves GNNs for Molecular Property Prediction Hannes Stärk Dominique Beaini Gabriele Corso Prudencio Tossou Christian Dallago Stephan Günnemann Pietro Lió AI4CE 25 203 0 08 Oct 2021
Smooth Normalizing Flows Jonas Köhler Andreas Krämer Frank Noé 15 53 0 01 Oct 2021
Molecule3D: A Benchmark for Predicting 3D Geometries from Molecular Graphs Zhao Xu Youzhi Luo Xuan Zhang Xinyi Xu Yaochen Xie Meng Liu Kaleb Dickerson Cheng Deng Maho Nakata Shuiwang Ji 33 39 0 30 Sep 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 187 166 0 10 Sep 2021
Molecular distance matrix prediction based on graph convolutional networks Xiao Lin Yongquan Jiang Yan Yang GNN 19 3 0 01 Jul 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 8 135 0 08 Jun 2021
E(n) Equivariant Normalizing Flows Victor Garcia Satorras Emiel Hoogeboom F. Fuchs Ingmar Posner Max Welling BDL 24 168 0 19 May 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 29 78 0 15 May 2021
Learning Gradient Fields for Molecular Conformation Generation Chence Shi Shitong Luo Minkai Xu Jian Tang DiffM AI4CE 31 210 0 09 May 2021
GEOM: Energy-annotated molecular conformations for property prediction and molecular generation Simon Axelrod Rafael Gómez-Bombarelli 3DV AI4CE 23 205 0 09 Jun 2020
Graph Convolutional Policy Network for Goal-Directed Molecular Graph Generation Jiaxuan You Bowen Liu Rex Ying Vijay S. Pande J. Leskovec GNN 197 885 0 07 Jun 2018