Geometric Deep Learning on Molecular Representations

26 July 2021

Papers citing "Geometric Deep Learning on Molecular Representations"

29 / 29 papers shown

Title
SPD Learning for Covariance-Based Neuroimaging Analysis: Perspectives, Methods, and Challenges Ce Ju Reinmar J. Kobler Antoine Collas M. Kawanabe Cuntai Guan Bertrand Thirion 38 0 0 26 Apr 2025
Multi-view biomedical foundation models for molecule-target and property prediction Parthasarathy Suryanarayanan Yunguang Qiu Shreyans Sethi Diwakar Mahajan Hongyang Li ... Bum Chul Kwon Pablo Meyer Feixiong Cheng Jianying Hu Joseph A. Morrone AI4CE 24 0 0 25 Oct 2024
Efficient Evolutionary Search Over Chemical Space with Large Language Models Haorui Wang Marta Skreta C. Ser Wenhao Gao Lingkai Kong ... Yanqiao Zhu Yuanqi Du Alán Aspuru-Guzik Kirill Neklyudov Chao Zhang 37 10 0 23 Jun 2024
CADReN: Contextual Anchor-Driven Relational Network for Controllable Cross-Graphs Node Importance Estimation Zijie Zhong Yunhui Zhang Ziyi Chang Zengchang Qin GNN 13 0 0 06 Feb 2024
Identifying Semantic Component for Robust Molecular Property Prediction Zijian Li Zunhong Xu Ruichu Cai Zhenhui Yang Yuguang Yan Zhifeng Hao Guan-Hong Chen Kun Zhang 15 9 0 08 Nov 2023
A graphon-signal analysis of graph neural networks Ron Levie 24 16 0 25 May 2023
FAENet: Frame Averaging Equivariant GNN for Materials Modeling Alexandre Duval Victor Schmidt A. Garcia Santiago Miret Fragkiskos D. Malliaros Yoshua Bengio David Rolnick 20 51 0 28 Apr 2023
The Multiscale Surface Vision Transformer Simon Dahan Logan Z. J. Williams Daniel Rueckert E. C. Robinson MedIm ViT 10 2 0 21 Mar 2023
Knowledge-augmented Graph Machine Learning for Drug Discovery: A Survey from Precision to Interpretability Zhiqiang Zhong A. Barkova Davide Mottin 14 8 0 16 Feb 2023
Integration of Pre-trained Protein Language Models into Geometric Deep Learning Networks Fang Wu Yujun Tao Dragomir R. Radev Jinbo Xu Stan Z. Li AI4CE 22 32 0 07 Dec 2022
Structure-based Drug Design with Equivariant Diffusion Models Arne Schneuing Yuanqi Du Charles Harris Arian R. Jamasb Ilia Igashov ... Pietro Lió Carla P. Gomes Max Welling Michael M. Bronstein B. Correia DiffM 24 189 0 24 Oct 2022
Structure-based drug design with geometric deep learning Clemens Isert Kenneth Atz G. Schneider 27 104 0 19 Oct 2022
Graph neural networks for materials science and chemistry Patrick Reiser Marlen Neubert André Eberhard Luca Torresi Chen Zhou ... Houssam Metni Clint van Hoesel Henrik Schopmans T. Sommer Pascal Friederich GNN AI4CE 21 366 0 05 Aug 2022
Controllable Data Generation by Deep Learning: A Review Shiyu Wang Yuanqi Du Xiaojie Guo Bo Pan Zhaohui Qin Liang Zhao 29 28 0 19 Jul 2022
Rotationally Equivariant Super-Resolution of Velocity Fields in Two-Dimensional Fluids Using Convolutional Neural Networks Y. Yasuda R. Onishi 8 4 0 22 Feb 2022
Robust Graph Representation Learning for Local Corruption Recovery Bingxin Zhou Yuanhong Jiang Yu Guang Wang Jingwei Liang Junbin Gao Shirui Pan Xiaoqun Zhang OOD 28 12 0 10 Feb 2022
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 179 162 0 10 Sep 2021
SpookyNet: Learning Force Fields with Electronic Degrees of Freedom and Nonlocal Effects Oliver T. Unke Stefan Chmiela M. Gastegger Kristof T. Schütt H. E. Sauceda K. Müller 142 242 0 01 May 2021
Geometric Deep Learning: Grids, Groups, Graphs, Geodesics, and Gauges M. Bronstein Joan Bruna Taco S. Cohen Petar Velivcković GNN 166 1,095 0 27 Apr 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 188 1,218 0 08 Jan 2021
Mapping the Space of Chemical Reactions Using Attention-Based Neural Networks P. Schwaller Daniel Probst Alain C. Vaucher Vishnu H. Nair D. Kreutter Teodoro Laino J. Reymond 134 220 0 09 Dec 2020
Deep neural network solution of the electronic Schrödinger equation J. Hermann Zeno Schätzle Frank Noé 144 444 0 16 Sep 2019
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
Graph Convolutional Policy Network for Goal-Directed Molecular Graph Generation Jiaxuan You Bowen Liu Rex Ying Vijay S. Pande J. Leskovec GNN 184 878 0 07 Jun 2018
Junction Tree Variational Autoencoder for Molecular Graph Generation Wengong Jin Regina Barzilay Tommi Jaakkola 211 1,329 0 12 Feb 2018
MoleculeNet: A Benchmark for Molecular Machine Learning Zhenqin Wu Bharath Ramsundar Evan N. Feinberg Joseph Gomes C. Geniesse Aneesh S. Pappu K. Leswing Vijay S. Pande OOD 157 1,748 0 02 Mar 2017
Interaction Networks for Learning about Objects, Relations and Physics Peter W. Battaglia Razvan Pascanu Matthew Lai Danilo Jimenez Rezende Koray Kavukcuoglu AI4CE OCL PINN GNN 255 1,394 0 01 Dec 2016
Geometric deep learning on graphs and manifolds using mixture model CNNs Federico Monti Davide Boscaini Jonathan Masci Emanuele Rodolà Jan Svoboda M. Bronstein GNN 234 1,801 0 25 Nov 2016
Geometric deep learning: going beyond Euclidean data M. Bronstein Joan Bruna Yann LeCun Arthur Szlam P. Vandergheynst GNN 231 3,202 0 24 Nov 2016