Found 6 results
Filters: Author is Yi-Pei Li [Clear All Filters]
Learning to Optimize Molecular Geometries Using Reinforcement Learning. Journal of Chemical Theory and Computation. 17:818-825.. 2021.
Evaluating Scalable Uncertainty Estimation Methods for Deep Learning Based Molecular Property Prediction. Journal of Chemical Information and Modeling. 60:2697-2717.. 2020.
Accurate Thermochemistry with Small Data Sets: A Bond Additivity Correction and Transfer Learning Approach. Journal of Physical Chemistry A. 123:5826-5835.. 2019.
Automated computational thermochemistry for butane oxidation: A prelude to predictive automated combustion kinetics. Proceedings of the Combustion Institute. 37:363-371.. 2019.
Self-Evolving Machine: A Continuously Improving Model for Molecular Thermochemistry. The Journal of Physical Chemistry A. 123:2142-2152.. 2019.
Unexpected Unimolecular Reaction Pathways of a ?-Ketohydroperoxide from Combined Application of Automated Reaction Discovery Methods Journal of the American Chemical Society. 140:1035-1048.. 2018.