Machine learning streamlines electronic structure calculations for molecules

Machine learning streamlines electronic structure calculations for molecules

A machine learning approach could allow computers to determine the electronic structure of molecules without having to use the most resource-intensive equations of density functional theory, new research suggests ( Nat. Commun. 2017, DOI: 10.1038/s41467-017-00839-3).

A machine learning approach could allow computers to determine the electronic structure of molecules without having to use the most resource-intensive equations of density functional theory, new research suggests ( Nat. Commun. 2017, DOI: 10.1038/s41467-017-00839-3).