Yi-Pei Li
Affiliations: | 2019 | Chemical Engineering | Massachusetts Institute of Technology, Cambridge, MA, United States |
| 2019- | Chemical Engineering | National Taiwan University, Taipei, Taipei City, Taiwan |
Area:
Computational Chemistry, Machine LearningWebsite:
http://www.che.ntu.edu.tw/che/?p=6891&lang=enGoogle:
"https://scholar.google.com/citations?user=ZHnItO8AAAAJ&hl=en"Mean distance: (not calculated yet)
Parents
Sign in to add mentor| Alexis T. Bell | grad student | UC Berkeley | |
| Martin Head-Gordon | grad student | UC Berkeley | |
| William H. Green | post-doc | MIT |
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Publications
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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 |