62 citations · 403 across the 25 of their papers we have counts for
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Stoichiometrically-informed symbolic regression for extracting chemical reaction mechanisms from data
Manuel Palma Banos, Joel D. Kress, Rigoberto Hernandez +1
A data-driven computational method is introduced to extract chemical reaction mechanisms from time series chemical concentration data. It is realized through the use of dynamic sym…
Ensemble Knowledge Distillation for Machine Learning Interatomic Potentials
Sakib Matin, Emily Shinkle, Yulia Pimonova +5
The quality of machine learning interatomic potentials (MLIPs) strongly depends on the quantity of training data as well as the quantum chemistry (QC) level of theory used. Dataset…
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…
Thermodynamic Transferability in Coarse-Grained Force Fields using Graph Neural Networks
Emily Shinkle, Aleksandra Pachalieva, Riti Bahl +4
Coarse-graining is a molecular modeling technique in which an atomistic system is represented in a simplified fashion that retains the most significant system features that contrib…
Analytical solutions of the Arrhenius-Semenov problem for constant volume burn
Galen T. Craven
Analytical solutions to the Semenov thermal ignition problem for constant volume burn governed by Arrhenius reaction kinetics are derived. Specifically, an approximate analytical s…
Transition state trajectory stability determines barrier crossing rates in chemical reactions induced by time-dependent oscillating fields
Galen T. Craven, Thomas Bartsch, Rigoberto Hernandez
When a chemical reaction is driven by an external field, the transition state that the system must pass through as it changes from reactant to product -for example, an energy barri…
Chemical reactions induced by oscillating external fields in weak thermal environments
Galen T. Craven, Thomas Bartsch, Rigoberto Hernandez
Chemical reaction rates must increasingly be determined in systems that evolve under the control of external stimuli. In these systems, when a reactant population is induced to cro…