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"

3 / 3 papers shown

Title
Prediction of the electron density of states for crystalline compounds with Atomistic Line Graph Neural Networks (ALIGNN) Prathik R. Kaundinya K. Choudhary S. Kalidindi 13 28 0 20 Jan 2022
Machine learning for electronically excited states of molecules Julia Westermayr P. Marquetand 25 258 0 10 Jul 2020
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 251 1,787 0 02 Mar 2017