Adam McSloy

Equivariant analytical mapping of first principles Hamiltonians to accurate and transferable materials models

Liwei Zhang, Berk Onat, Geneviève Dusson et al. · npj Computational Materials · 2022 · 49 citations · Full text

TBMaLT, a flexible toolkit for combining tight-binding and machine learning

Adam McSloy, Guozheng Fan, Wenbo Sun et al. · The Journal of Chemical Physics · 2023 · 38 citations · Full text

Engineering, Machine Learning, Machine Learning Tool +27

Obtaining Electronic Properties of Molecules through Combining Density Functional Tight Binding with Machine Learning

Guozheng Fan, Adam McSloy, Bálint Aradi et al. · The Journal of Physical Chemistry Letters · 2022 · 23 citations

Engineering, Machine Learning, Computational Chemistry +16

Machine Learning Enhanced DFTB Method for Periodic Systems: Learning from Electronic Density of States

Wenbo Sun, Guozheng Fan, Tammo van der Heide et al. · Journal of Chemical Theory and Computation · 2023 · 19 citations

Engineering, Machine Learning, Material Simulation +22