Ahuja K, Green WH, Li Y-P.  2021.  Learning to Optimize Molecular Geometries Using Reinforcement Learning. Journal of Chemical Theory and Computation. 17:818-825.

Scalia G, Grambow CA, Pernici B, Li Y-P, Green WH.  2020.  Evaluating Scalable Uncertainty Estimation Methods for Deep Learning Based Molecular Property Prediction. Journal of Chemical Information and Modeling. 60:2697-2717.

Grambow CA, Li Y-P, Green WH.  2019.  Accurate Thermochemistry with Small Data Sets: A Bond Additivity Correction and Transfer Learning Approach. Journal of Physical Chemistry A. 123:5826-5835.

Keceli M, Elliott SN, Li Y-P, Johnson MS, Cavallotti C, Georgievsk, ii Y, Green WH, Pelucchi M, Wozniak JM, Jasper AW et al..  2019.  Automated computational thermochemistry for butane oxidation: A prelude to predictive automated combustion kinetics. Proceedings of the Combustion Institute. 37:363-371.

Li Y-P, Han K, Grambow CA, Green WH.  2019.  Self-Evolving Machine: A Continuously Improving Model for Molecular Thermochemistry. The Journal of Physical Chemistry A. 123:2142-2152.

Grambow CA, Jamal A, Li Y-P, Green WH, Zador J, Suleimanov YV.  2018.  Unexpected Unimolecular Reaction Pathways of a ?-Ketohydroperoxide from Combined Application of Automated Reaction Discovery Methods Journal of the American Chemical Society. 140:1035-1048.