Machine Learning Prediction of Accurate Atomization Energies of Organic Molecules from Low-Fidelity Quantum Chemical Calculations

7 June 2019

Papers citing "Machine Learning Prediction of Accurate Atomization Energies of Organic Molecules from Low-Fidelity Quantum Chemical Calculations"

6 / 6 papers shown

Title
DLHub: Model and Data Serving for Science Ryan Chard Zhuozhao Li Kyle Chard Logan T. Ward Y. Babuji A. Woodard S. Tuecke Ben Blaiszik Michael Franklin Ian Foster 65 74 0 27 Nov 2018
CheMixNet: Mixed DNN Architectures for Predicting Chemical Properties using Multiple Molecular Representations Arindam Paul Dipendra Jha Reda Al-Bahrani W. Liao A. Choudhary Ankit Agrawal 46 43 0 14 Nov 2018
Generating equilibrium molecules with deep neural networks Niklas W. A. Gebauer M. Gastegger Kristof T. Schütt BDL 66 38 0 26 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 343 1,839 0 02 Mar 2017
Molecular Graph Convolutions: Moving Beyond Fingerprints S. Kearnes Kevin McCloskey Marc Berndl Vijay S. Pande Patrick F. Riley GNN 154 1,449 0 02 Mar 2016