Efficiently predicting high resolution mass spectra with graph neural
networks

Efficiently predicting high resolution mass spectra with graph neural networks

26 January 2023

Stefanie Jegelka

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Papers citing "Efficiently predicting high resolution mass spectra with graph neural networks"

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Title
MassSpecGym: A benchmark for the discovery and identification of molecules Roman Bushuiev Anton Bushuiev Niek F. de Jonge A. Young Fleming Kretschmer ... Justin J. J. van der Hooft Michael A. Stravs Sebastian Böcker Josef Sivic Tomáš Pluskal 141 5 0 17 Feb 2025
Artificial Intelligence in Spectroscopy: Advancing Chemistry from Prediction to Generation and Beyond Kehan Guo Yili Shen Gisela Abigail Gonzalez-Montiel Yue Huang Yujun Zhou ... Zhichun Guo Prayel Das Nitesh Chawla Olaf Wiest Wei Wei 179 2 0 14 Feb 2025
DGL-LifeSci: An Open-Source Toolkit for Deep Learning on Graphs in Life Science Mufei Li Jinjing Zhou Jiajing Hu Wenxuan Fan Yangkang Zhang Yaxin Gu George Karypis GNN AI4CE 72 161 0 27 Jun 2021
GraphNorm: A Principled Approach to Accelerating Graph Neural Network Training Tianle Cai Shengjie Luo Keyulu Xu Di He Tie-Yan Liu Liwei Wang GNN 84 167 0 07 Sep 2020
Strategies for Pre-training Graph Neural Networks Weihua Hu Bowen Liu Joseph Gomes Marinka Zitnik Percy Liang Vijay S. Pande J. Leskovec SSL AI4CE 118 1,416 0 29 May 2019
Fast Graph Representation Learning with PyTorch Geometric Matthias Fey J. E. Lenssen 3DH GNN 3DPC 239 4,364 0 06 Mar 2019
Rapid Prediction of Electron-Ionization Mass Spectrometry using Neural Networks Jennifer N. Wei David Belanger Ryan P. Adams D. Sculley 43 142 0 21 Nov 2018
How Powerful are Graph Neural Networks? Keyulu Xu Weihua Hu J. Leskovec Stefanie Jegelka GNN 257 7,705 0 01 Oct 2018
Neural Message Passing for Quantum Chemistry Justin Gilmer S. Schoenholz Patrick F. Riley Oriol Vinyals George E. Dahl 598 7,496 0 04 Apr 2017
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 337 1,839 0 02 Mar 2017