147 citations · 231 across the 13 of their papers we have counts for
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physics.comp-ph2022★ 24 cited
Micron-scale heterogeneous catalysis with Bayesian force fields from first principles and active learning
Anders Johansson, Yu Xie, Cameron J. Owen +4
Quantum-mechanically accurate reactive molecular dynamics (MD) at the scale of billions of atoms has been achieved for the heterogeneous catalytic system of H/Pt(111) using the…
physics.comp-ph2022★ 22 cited
Learning Local Equivariant Representations for Large-Scale Atomistic Dynamics
Albert Musaelian, Simon Batzner, Anders Johansson +4
A simultaneously accurate and computationally efficient parametrization of the energy and atomic forces of molecules and materials is a long-standing goal in the natural sciences.…