Learning Gradient Fields for Molecular Conformation Generation

9 May 2021

Jian Tang

Papers citing "Learning Gradient Fields for Molecular Conformation Generation"

35 / 35 papers shown

Title
PolyConf: Unlocking Polymer Conformation Generation through Hierarchical Generative Models Fanmeng Wang Wentao Guo Qi Ou Hongshuai Wang Haitao Lin Hongteng Xu Zhifeng Gao AI4CE 61 2 0 11 Apr 2025
Gradient Networks Shreyas Chaudhari Srinivasa Pranav J. M. F. Moura 84 0 0 28 Jan 2025
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 86 23 0 01 Mar 2024
A Group Symmetric Stochastic Differential Equation Model for Molecule Multi-modal Pretraining Shengchao Liu Weitao Du Zhiming Ma Hongyu Guo Jian Tang 51 31 0 28 May 2023
HamNet: Conformation-Guided Molecular Representation with Hamiltonian Neural Networks Ziyao Li Shuwen Yang Guojie Song Lingsheng Cai 36 21 0 08 May 2021
MARS: Markov Molecular Sampling for Multi-objective Drug Discovery Yutong Xie Chence Shi Hao Zhou Yuwei Yang Weinan Zhang Yong Yu Lei Li 61 142 0 18 Mar 2021
Learning Neural Generative Dynamics for Molecular Conformation Generation Minkai Xu Shitong Luo Yoshua Bengio Jian-wei Peng Jian Tang AI4CE 59 117 0 20 Feb 2021
E(n) Equivariant Graph Neural Networks Victor Garcia Satorras Emiel Hoogeboom Max Welling 57 997 0 19 Feb 2021
Symmetry-Aware Actor-Critic for 3D Molecular Design G. Simm Robert Pinsler Gábor Csányi José Miguel Hernández-Lobato AI4CE 44 64 0 25 Nov 2020
Autoregressive Score Matching Chenlin Meng Lantao Yu Yang Song Jiaming Song Stefano Ermon DiffM 218 13 0 24 Oct 2020
Relevance of Rotationally Equivariant Convolutions for Predicting Molecular Properties Benjamin Kurt Miller Mario Geiger Tess E. Smidt Frank Noé 46 78 0 19 Aug 2020
SE(3)-Transformers: 3D Roto-Translation Equivariant Attention Networks F. Fuchs Daniel E. Worrall Volker Fischer Max Welling 3DPC 71 683 0 18 Jun 2020
Improved Techniques for Training Score-Based Generative Models Yang Song Stefano Ermon DiffM 127 1,135 0 16 Jun 2020
TorsionNet: A Reinforcement Learning Approach to Sequential Conformer Search T. Gogineni Ziping Xu E. Punzalan Runxuan Jiang Joshua A Kammeraad Ambuj Tewari Paul M. Zimmerman AI4CE 39 32 0 12 Jun 2020
GEOM: Energy-annotated molecular conformations for property prediction and molecular generation Simon Axelrod Rafael Gómez-Bombarelli 3DV AI4CE 53 210 0 09 Jun 2020
Equivariant Flows: Exact Likelihood Generative Learning for Symmetric Densities Jonas Köhler Leon Klein Frank Noé DRL 65 265 0 03 Jun 2020
Directional Message Passing for Molecular Graphs Johannes Klicpera Janek Groß Stephan Günnemann 98 861 0 06 Mar 2020
GraphAF: a Flow-based Autoregressive Model for Molecular Graph Generation Chence Shi Minkai Xu Zhaocheng Zhu Weinan Zhang Ming Zhang Jian Tang 148 434 0 26 Jan 2020
A Generative Model for Molecular Distance Geometry G. Simm José Miguel Hernández-Lobato GAN 59 107 0 25 Sep 2019
Generative Modeling by Estimating Gradients of the Data Distribution Yang Song Stefano Ermon SyDa DiffM 154 3,803 0 12 Jul 2019
Strategies for Pre-training Graph Neural Networks Weihua Hu Bowen Liu Joseph Gomes Marinka Zitnik Percy Liang Vijay S. Pande J. Leskovec SSL AI4CE 72 1,377 0 29 May 2019
Sliced Score Matching: A Scalable Approach to Density and Score Estimation Yang Song Sahaj Garg Jiaxin Shi Stefano Ermon 72 409 0 17 May 2019
Molecular geometry prediction using a deep generative graph neural network Elman Mansimov Omar Mahmood Seokho Kang Kyunghyun Cho 73 186 0 31 Mar 2019
How Powerful are Graph Neural Networks? Keyulu Xu Weihua Hu J. Leskovec Stefanie Jegelka GNN 139 7,554 0 01 Oct 2018
3D Steerable CNNs: Learning Rotationally Equivariant Features in Volumetric Data Maurice Weiler Mario Geiger Max Welling Wouter Boomsma Taco S. Cohen 3DPC 62 501 0 06 Jul 2018
Graph Convolutional Policy Network for Goal-Directed Molecular Graph Generation Jiaxuan You Bowen Liu Rex Ying Vijay S. Pande J. Leskovec GNN 257 895 0 07 Jun 2018
Tensor field networks: Rotation- and translation-equivariant neural networks for 3D point clouds Nathaniel Thomas Tess E. Smidt S. Kearnes Lusann Yang Li Li Kai Kohlhoff Patrick F. Riley 3DPC 73 959 0 22 Feb 2018
Junction Tree Variational Autoencoder for Molecular Graph Generation Wengong Jin Regina Barzilay Tommi Jaakkola 286 1,358 0 12 Feb 2018
Deep Potential Molecular Dynamics: a scalable model with the accuracy of quantum mechanics Linfeng Zhang Jiequn Han Han Wang R. Car E. Weinan 44 1,130 0 30 Jul 2017
SchNet: A continuous-filter convolutional neural network for modeling quantum interactions Kristof T. Schütt Pieter-Jan Kindermans Huziel Enoc Sauceda Felix Stefan Chmiela A. Tkatchenko K. Müller 110 1,063 0 26 Jun 2017
Neural Message Passing for Quantum Chemistry Justin Gilmer S. Schoenholz Patrick F. Riley Oriol Vinyals George E. Dahl 252 7,388 0 04 Apr 2017
Semi-Supervised Classification with Graph Convolutional Networks Thomas Kipf Max Welling GNN SSL 424 28,795 0 09 Sep 2016
Molecular Graph Convolutions: Moving Beyond Fingerprints S. Kearnes Kevin McCloskey Marc Berndl Vijay S. Pande Patrick F. Riley GNN 103 1,443 0 02 Mar 2016
Convolutional Networks on Graphs for Learning Molecular Fingerprints David Duvenaud D. Maclaurin J. Aguilera-Iparraguirre Rafael Gómez-Bombarelli Timothy D. Hirzel Alán Aspuru-Guzik Ryan P. Adams GNN 145 3,337 0 30 Sep 2015
Adam: A Method for Stochastic Optimization Diederik P. Kingma Jimmy Ba ODL 678 149,474 0 22 Dec 2014