107 citations · 138 across the 8 of their papers we have counts for
Showing physics.comp-phShow all
2 papers · 1 filter
physics.comp-ph2022★ 2 cited
Orbital Mixer: Using Atomic Orbital Features for Basis Dependent Prediction of Molecular Wavefunctions
Kirill Shmilovich, Devin Willmott, Ivan Batalov +3
Leveraging ab initio data at scale has enabled the development of machine learning models capable of extremely accurate and fast molecular property prediction. A central paradigm o…
physics.comp-ph2022★ 28 cited
Temporally coherent backmapping of molecular trajectories from coarse-grained to atomistic resolution
Kirill Shmilovich, Marc Stieffenhofer, Nicholas E. Charron +1
Coarse-graining offers a means to extend the achievable time and length scales of molecular dynamics simulations beyond what is practically possible in the atomistic regime. Sampli…