Fundamental and Applied Chemical Kinetics
Biblio Author: Yi-Pei Li
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20212021
Learning to Optimize Molecular Geometries Using Reinforcement Learning
Journal of Chemical Theory and Computation17818-825 -
20202020
Evaluating Scalable Uncertainty Estimation Methods for Deep Learning Based Molecular Property Prediction
Journal of Chemical Information and Modeling602697-2717 -
20192019
Accurate Thermochemistry with Small Data Sets: A Bond Additivity Correction and Transfer Learning Approach
Journal of Physical Chemistry A1235826-5835 -
20192019
Self-Evolving Machine: A Continuously Improving Model for Molecular Thermochemistry
The Journal of Physical Chemistry A1232142-2152 -
20192019
Automated computational thermochemistry for butane oxidation: A prelude to predictive automated combustion kinetics
Proceedings of the Combustion Institute37363 – 371 -
20182018
Unexpected Unimolecular Reaction Pathways of a ?-Ketohydroperoxide from Combined Application of Automated Reaction Discovery Methods
Journal of the American Chemical Society1401035-1048