12 citations · 20 across the 4 of their papers we have counts for
3 papers · 1 filter
Reactive Chemistry at Unrestricted Coupled Cluster Level: High-throughput Calculations for Training Machine Learning Potentials
Alice E. A. Allen, Rui Li, Sakib Matin +8
Accurately modeling chemical reactions at the atomistic level requires high-level electronic structure theory due to the presence of unpaired electrons and the need to properly des…
Teacher-student training improves accuracy and efficiency of machine learning interatomic potentials
Sakib Matin, Alice E. A. Allen, Emily Shinkle +9
Machine learning interatomic potentials (MLIPs) are revolutionizing the field of molecular dynamics (MD) simulations. Recent MLIPs have tended towards more complex architectures tr…
A Diffusion Quantum Monte Carlo Approach to the Polaritonic Ground State
Braden M. Weight, Sergei Tretiak, Yu Zhang
Making and using polaritonic states (i.e., hybrid electron-photon states) for chemical applications have recently become one of the most prominent and active fields that connects t…