124 citations · 221 across the 7 of their papers we have counts for
3 papers · 1 filter
Learning consistent molecular mechanics force fields from first principles
Berkay Günes, Leif Seute, Jigyasa Nigam +1
Classical force fields (FFs) remain the workhorse for large-scale simulations even as machine-learned interatomic potentials (MLIPs) approach ab initio accuracy. They decompose tot…
SITH: A Quantum-Chemical Framework for Predicting Bond Destabilization in Stretched Molecules
Daniel Sucerquia, Mikaela Farrugia, Andreas Dreuw +1
Mechanical forces can selectively destabilize chemical bonds of molecular systems, particularly in biological and synthetic polymers. While experimental and theoretical methods hav…
Grappa -- A Machine Learned Molecular Mechanics Force Field
Leif Seute, Eric Hartmann, Jan Stühmer +1
Simulating large molecular systems over long timescales requires force fields that are both accurate and efficient. In recent years, E(3) equivariant neural networks have lifted th…