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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…
physics.chem-ph2020★ 49 cited
Machine Learning Quantum Reaction Rate Constants
Evan Komp, Stéphanie Valleau
The ab initio calculation of exact quantum reaction rate constants comes at a high cost due to the required dynamics of reactants on multidimensional potential energy surfaces. In…