245 citations · 1.3k across the 17 of their papers we have counts for
4 papers · 1 filter
Reliable transition properties from excited-state mean-field calculations
Susannah Bourne Worster, Oliver Feighan, Frederick R. Manby
Delta-self-consistent field theory (delta-SCF) is a conceptually simple and computationally inexpensive method for finding excited states. Using the maximum overlap method to guide…
Multi-task learning for electronic structure to predict and explore molecular potential energy surfaces
Zhuoran Qiao, Feizhi Ding, Matthew Welborn +5
We refine the OrbNet model to accurately predict energy, forces, and other response properties for molecules using a graph neural-network architecture based on features from low-co…
Coupling electrons and vibrations in molecular quantum chemistry
Thomas Dresselhaus, Callum B. A. Bungey, Peter J. Knowles +1
We derive an electron-vibration model Hamiltonian in a quantum chemical framework, and explore the extent to which such a Hamiltonian can capture key effects of nonadiabatic dynami…
OrbNet: Deep Learning for Quantum Chemistry Using Symmetry-Adapted Atomic-Orbital Features
Zhuoran Qiao, Matthew Welborn, Animashree Anandkumar +2
We introduce a machine learning method in which energy solutions from the Schrodinger equation are predicted using symmetry adapted atomic orbitals features and a graph neural-netw…