235 citations · 959 across the 12 of their papers we have counts for
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physics.chem-ph2022
Machine learning the quantum flux-flux correlation function for catalytic surface reactions
Brenden G. Pelkie, Stephanie Valleau
A dataset of fully quantum flux-flux correlation functions and reaction rate constants was constructed for organic heterogeneous catalytic surface reactions. Gaussian process regre…
physics.chem-ph2022★ 1 cited
Low-cost prediction of molecular and transition state partition functions via machine learning
Evan Komp, Stéphanie Valleau
We have generated an open-source dataset of over 30000 organic chemistry gas phase partition functions. With this data, a machine learning deep neural network estimator was trained…