HamNet: Conformation-Guided Molecular Representation with Hamiltonian
Neural Networks

HamNet: Conformation-Guided Molecular Representation with Hamiltonian Neural Networks

8 May 2021

Papers citing "HamNet: Conformation-Guided Molecular Representation with Hamiltonian Neural Networks"

10 / 10 papers shown

Title
Molecular Joint Representation Learning via Multi-modal Information Tianyu Wu Yang Tang Qiyu Sun Luolin Xiong 11 14 0 25 Nov 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 45 373 0 05 Aug 2022
Learning Neural Hamiltonian Dynamics: A Methodological Overview Zhijie Chen Mingquan Feng Junchi Yan H. Zha AI4CE 19 15 0 28 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 15 0 0 13 Nov 2021
Scalars are universal: Equivariant machine learning, structured like classical physics Soledad Villar D. Hogg Kate Storey-Fisher Weichi Yao Ben Blum-Smith PINN AI4CE 24 130 0 11 Jun 2021
Learning Gradient Fields for Molecular Conformation Generation Chence Shi Shitong Luo Minkai Xu Jian Tang DiffM AI4CE 31 210 0 09 May 2021
Graph Convolutional Policy Network for Goal-Directed Molecular Graph Generation Jiaxuan You Bowen Liu Rex Ying Vijay S. Pande J. Leskovec GNN 203 885 0 07 Jun 2018
Junction Tree Variational Autoencoder for Molecular Graph Generation Wengong Jin Regina Barzilay Tommi Jaakkola 224 1,338 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 172 1,775 0 02 Mar 2017