Accurate Prediction of Free Solvation Energy of Organic Molecules via Graph Attention Network and Message Passing Neural Network from Pairwise Atomistic Interactions

15 April 2021

Papers citing "Accurate Prediction of Free Solvation Energy of Organic Molecules via Graph Attention Network and Message Passing Neural Network from Pairwise Atomistic Interactions"

8 / 8 papers shown

Title
Machine learning for electronically excited states of molecules Julia Westermayr P. Marquetand 56 263 0 10 Jul 2020
Combining SchNet and SHARC: The SchNarc machine learning approach for excited-state dynamics Julia Westermayr M. Gastegger P. Marquetand AI4CE 31 131 0 17 Feb 2020
A Comprehensive Survey on Graph Neural Networks Zonghan Wu Shirui Pan Fengwen Chen Guodong Long Chengqi Zhang Philip S. Yu FaML GNN AI4TS AI4CE 754 8,526 0 03 Jan 2019
Graph Neural Networks: A Review of Methods and Applications Jie Zhou Ganqu Cui Shengding Hu Zhengyan Zhang Cheng Yang Zhiyuan Liu Lifeng Wang Changcheng Li Maosong Sun AI4CE GNN 1.1K 5,515 0 20 Dec 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 332 1,827 0 02 Mar 2017
SGDR: Stochastic Gradient Descent with Warm Restarts I. Loshchilov Frank Hutter ODL 324 8,116 0 13 Aug 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 221 3,350 0 30 Sep 2015
Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning M. Rupp A. Tkatchenko K. Müller O. A. von Lilienfeld AI4CE 179 1,590 0 12 Sep 2011