Yi-Pei Li

2019 Chemical Engineering Massachusetts Institute of Technology, Cambridge, MA, United States 
 2019- Chemical Engineering National Taiwan University, Taipei, Taipei City, Taiwan 
Computational Chemistry, Machine Learning
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Epifanovsky E, Gilbert ATB, Feng X, et al. (2021) Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package. The Journal of Chemical Physics. 155: 084801
Ahuja K, Green WH, Li YP. (2021) Learning to Optimize Molecular Geometries Using Reinforcement Learning. Journal of Chemical Theory and Computation
Scalia G, Grambow CA, Pernici B, et al. (2020) Evaluating Scalable Uncertainty Estimation Methods for Deep Learning Based Molecular Property Prediction. Journal of Chemical Information and Modeling
Grambow CA, Li YP, Green WH. (2019) Accurate Thermochemistry with Small Data Sets: A Bond Additivity Correction and Transfer Learning Approach. The Journal of Physical Chemistry. A
Li YP, Han K, Grambow CA, et al. (2019) Self-Evolving Machine: A Continuously Improving Model for Molecular Thermochemistry. The Journal of Physical Chemistry. A
Grambow CA, Jamal A, Li YP, et al. (2017) Unimolecular Reaction Pathways of a γ-Ketohydroperoxide from Combined Application of Automated Reaction Discovery Methods. Journal of the American Chemical Society
Li YP, Bell AT, Head-Gordon M. (2016) Thermodynamics of Anharmonic Systems: Uncoupled Mode Approximations for Molecules. Journal of Chemical Theory and Computation
Howell JG, Li Y, Bell AT. (2016) Propene Metathesis over Supported Tungsten Oxide Catalysts: A Study of Active Site Formation Acs Catalysis. 6: 7728-7738
Li Y, Head-Gordon M, Bell AT. (2016) Theoretical Study of 4-(Hydroxymethyl)benzoic Acid Synthesis from Ethylene and 5-(Hydroxymethyl)furoic Acid Catalyzed by Sn-BEA Acs Catalysis. 6: 5052-5061
Li YP, Gomes J, Sharada SM, et al. (2015) Improved force-field parameters for QM/MM simulations of the energies of adsorption for molecules in zeolites and a free rotor correction to the rigid rotor harmonic oscillator model for adsorption enthalpies Journal of Physical Chemistry C. 119: 1840-1850
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