台大化工系網站英文版-李奕霈副教授 / Yi-Pei Li Associate Professor

教授資料

Introduction
Honor
Publications
Introduction
Education Background

National Taiwan University, B.S. in Chemical Engineering, 2009

University of California at Berkeley USA, Ph.D. in Chemical and Biomolecular Engineering, 2016

Department of Chemical Engineering Massachusetts Institute of Technology, Postdoctoral Associate，2016-2019.7

Research Topic

Computational Chemistry and Reaction Engineering
The goal of our research is to develop algorithms to rapidly generate kinetic models that can accurately simulate reaction systems. Because a complex reaction system could potentially involve thousands of kinetically significant chemical species, it is difficult to experimentally derive a detailed kinetic model that incorporates all the important reaction channels. Therefore, models derived by experiments are often heavily simplified and may fail to predict detailed chemistry of a large reaction network. Computer-generation of kinetic models should allow us to overcome this problem since it can keep track of all the important species, and thus can help us to move beyond the resolution limitations of experimental techniques. By combining quantum mechanical calculations and machine learning algorithms, we are dedicated to making it practical to accurately predict the reaction activity and selectivity of complex systems, based on fundamental understanding of the detailed chemistry. The long-term goal of our research is to allow one to use simulations to quickly test many hypotheses in a high-throughput manner, and facilitates the development of reaction technology by replacing some of the many required experiments.
Honor
指導專題生張平同學參與本系「大學專題海報競賽」並獲得佳作 (2022)

指導專題生陳景淳同學參與本系「大學專題海報競賽」並獲得佳作 (2022)

指導實驗室博士生李世晟同學獲得義芳化學鼓勵優秀博士生獎學金 (2021)

指導實驗室博士生陳隆奕同學於 2021 International Conference on Smart Sensors獲得 Distinguished Award (2021)

指導實驗室博士生陳隆奕同學獲得台大校長獎 (2021)

指導實驗室碩士生楊筑宜同學於台灣理論計算分子科學學會獲得最佳中文報告獎 (2021)

指導實驗室碩士生陳隆奕同學於熱力學暨程序系統工程研討會 (線上會議 )獲得最多觀看報告獎 (2021)

指導實驗室碩士生李建毅同學榮獲「松柏優秀化工產品開發競賽佳作」(2021)

指導實驗室碩士生李建毅同學榮獲｢長春集團傑出論文獎｣ (2021)

指導實驗室碩士生李建毅同學榮獲｢達興傑出論文獎｣ (2021)

指導實驗室博士生葉俊毅同學中央研究院 AS-TIGP presidential Fellowship (2020)

指導實驗室博士生李世晟同學獲得台大校長獎 (2020)

指導實驗室專題生熊才誠同學於台灣理論計算分子科學學會獲得最佳壁報獎 (2020)

指導實驗室碩士生許鼎威同學於台灣理論計算分子科學學會獲得最佳中文報告獎指導實驗室碩士生許鼎威同學於台灣理論計算分子科學學會獲得最佳中文報告獎 (2020)

指導研究室專題生熊才誠同學參與本系「大學專題海報競賽」並獲得銅獎指導研究室專題生熊才誠同學參與本系「大學專題海報競賽」並獲得銅獎 (2020)

指導研究室碩士生李世晟同學與堉璘宏泰基金會合作，為台灣未來可能面臨的社會指導研究室碩士生李世晟同學與堉璘宏泰基金會合作，為台灣未來可能面臨的社會問題規劃解決方案，該生於問題規劃解決方案，該生於109年獲得該基金會之「堉璘獎學金」年獲得該基金會之「堉璘獎學金」 (2019)

機器學機器學習研究成果受到國際肯定，獲選為美國國家能源研究科學計算中心習研究成果受到國際肯定，獲選為美國國家能源研究科學計算中心 NERSC Science Highlight (2019)

Outstanding Scholar Award, Foundation for the Advancement of Outstanding Scholarship, Taiwan (2019)
Publications
View detailed information on publications from the past five years, please click here!

Yang, C.-I.; Li, Y.-P. , Explainable Uncertainty Quantifications for Deep Learning-Based Molecular Property Prediction, Journal of Cheminformatics , 15(1)13-2023

Matsagar, B. M.; Li, T.-H.; Van Chi, N.; Hossain, Md. S. A.; Ahamad, T.; Li, Y.-P.; Wu, K. C.-W, Furfural Hydrogenation into Tetrahydrofurfuryl Alcohol under Ambient Conditions: Role of Ni-Supported Catalysts and Hydrogen Source, Industrial Crops and Products , 195, 2023

Li, S.-C.; Lin, Y.-C.; Li, Y.-P. , Comparative Analysis of Uncoupled Mode Approximations for Molecular Thermochemistry and Kinetics, Journal of Chemical Theory and Computation, 18(11), 2022

Chen, L.-Y.; Hsu, T.-W.; Hsiung, T.-C.; Li, Y.-P. , Deep Learning-Based Increment Theory for Formation Enthalpy Predictions, The Journal of Physical Chemistry A, 126(41), 2022

Gong, Z.-J.; Narayana, Y. S. L. V.; Lin, Y.-C.; Huang, W.-H.; Su, W.-N.; Li, Y.-P.; Higuchi, M.; Yu, W.-Y. , Rational Synthesis of Ruthenium-Based Metallo-Supramolecular Polymers as Heterogeneous Catalysts for Catalytic Transfer Hydrogenation of Carbonyl Compounds, Applied Catalysis B: Environmental , 312, 2022

X. Li;T.-H. Li;W. Zhou;Y.-P. Li;P. H.-L. Sit;Z. Wu;O. J. Curnow;K. C.-W. Wu;J. Choi;A. C. K. Yip , Unveiling the Elusive Role of Tetraethyl Orthosilicate Hydrolysis in Ionic-Liquid-Templated Zeolite Synthesis, Materials Today Chemistry , 23, 2022

W. H. Ho;S.-C. Li;Y.-C. Wang;T.-E. Chang;Y.-T. Chiang;Y.-P. Li;C.-W. Kung, Proton-Conductive Cerium-Based Metal–Organic Frameworks, ACS Applied Materials & Interfaces, 13(46), 2021

S.-C. Li;Y.-C. Lin;Y.-P. Li , Understanding the Catalytic Activity of Microporous and Mesoporous Zeolites in Cracking by Experiments and Simulations, Catalysts , 11(9), 2021

Epifanovsky, E.; Gilbert, A. T. B.; Feng, X.; Lee, J.; Mao, Y.; Mardirossian, N.; Pokhilko, P.; White, A. F.; Coons, M. P.; Dempwolff, A. L.; Gan, Z.; Hait, D.; Horn, P. R.; Jacobson, L. D.; Kaliman, I.; Kussmann, J.; Lange, A. W.; Lao, K. U.; Levine, D. S.; Liu, J.; McKenzie, S. C.; Morrison, A. F.; Nanda, K. D.; Plasser, F.; Rehn, D. R.; Vidal, M. L.; You, Z.-Q.; Zhu, Y.; Alam, B.; Albrecht, B. J.; Aldossary, A.; Alguire, E.; Andersen, J. H.; Athavale, V.; Barton, D.; Begam, K.; Behn, A.; Bellonzi, N.; Bernard, Y. A.; Berquist, E. J.; Burton, H. G. A.; Carreras, A.; Carter-Fenk, K.; Chakraborty, R.; Chien, A. D.; Closser, K. D.; Cofer-Shabica, V.; Dasgupta, S.; de Wergifosse, M.; Deng, J.; Diedenhofen, M.; Do, H.; Ehlert, S.; Fang, P.-T.; Fatehi, S.; Feng, Q.; Friedhoff, T.; Gayvert, J.; Ge, Q.; Gidofalvi, G.; Goldey, M.; Gomes, J.; González-Espinoza, C. E.; Gulania, S.; Gunina, A. O.; Hanson-Heine, M. W. D.; Harbach, P. H. P.; Hauser, A.; Herbst, M. F.; Hernández Vera,M.; Hodecker, M.; Holden, Z. C.; Houck, S.; Huang, X.; Hui, K.; Huynh, B. C.; Ivanov, M.; Jász, Á.; Ji, H.; Jiang, H.; Kaduk, B.; Kähler, S.; Khistyaev, K.; Kim, J.; Kis, G.; Klunzinger, P.; Koczor-Benda, Z.; Koh, J. H.; Kosenkov, D.; Koulias, L.; Kowalczyk, T.; Krauter, C. M.; Kue, K.; Kunitsa, A.; Kus, T.; Ladjánszki, I.; Landau, A.; Lawler, K. V.; Lefrancois, D.; Lehtola, S.; Li, R. R.; Li, Y.-P.; Liang, J.; Liebenthal, M.; Lin, H.-H.; Lin, Y.-S.; Liu, F.; Liu, K.-Y.; Loipersberger, M.; Luenser, A.; Manjanath, A.; Manohar, P.; Mansoor, E.; Manzer, S. F.; Mao, S.-P.; Marenich, A. V.; Markovich, T.; Mason, S.; Maurer, S. A.; McLaughlin, P. F.; Menger, M. F. S. J.; Mewes, J.-M.; Mewes, S. A.; Morgante, P.; Mullinax, J. W.; Oosterbaan, K. J.; Paran, G.; Paul, A. C.; Paul, S. K.; Pavošević, F.; Pei, Z.; Prager, S.; Proynov, E. I.; Rák, Á.; Ramos-Cordoba, E.; Rana, B.; Rask, A. E.; Rettig, A.; Richard, R. M.; Rob, F.; Rossomme, E.; Scheele, T.; Scheurer, M.; Schneider, M.; Sergueev, N.; Sharada, S. M.; Skomorowski, W.; Small, D. W.; Stein, C. J.; Su, Y.-C.; Sundstrom, E. J.; Tao, Z.; Thirman, J.; Tornai, G. J.; Tsuchimochi, T.; Tubman, N. M.; Veccham, S. P.; Vydrov, O.; Wenzel, J.; Witte, J.; Yamada, A.; Yao, K.; Yeganeh, S.; Yost, S. R.; Zech, A.; Zhang, I. Y.; Zhang, X.; Zhang, Y.; Zuev, D.; Aspuru-Guzik, A.; Bell, A. T.; Besley, N. A.; Bravaya, K. B.; Brooks, B. R.; Casanova, D.; Chai, J.-D.; Coriani, S.; Cramer, C. J.; Cserey, G.; DePrince, A. E.; DiStasio, R. A.; Dreuw, A.; Dunietz, B. D.; Furlani, T. R.; Goddard, W. A.; Hammes-Schiffer, S.; Head-Gordon, T.; Hehre, W. J.; Hsu, C.-P.; Jagau, T.-C.; Jung, Y.; Klamt, A.; Kong, J.; Lambrecht, D. S.; Liang, W.; Mayhall, N. J.; McCurdy, C. W.; Neaton, J. B.; Ochsenfeld, C.; Parkhill, J. A.; Peverati, R.; Rassolov, V. A.; Shao, Y.; Slipchenko, L. V.; Stauch, T.; Steele, R. P.; Subotnik, J. E.; Thom, A. J. W.; Tkatchenko, A.; Truhlar, D. G.; Van Voorhis, T.; Wesolowski, T. A.; Whaley, K. B.; Woodcock, H. L.; Zimmerman, P. M.; Faraji, S.; Gill, P. M. W.; Head-Gordon, M.; Herbert, J. M.; Krylov, A. I. , Software for the Frontiers of Quantum Chemistry: An Overview of Developments in the Q-Chem 5 Package, The Journal of Chemical Physics, 155(8) 2021

J.-Y. Yeh;S.-C. Li;C. H. Chen;K. C.-W. Wu;Y.-P. Li, Quantum Mechanical Calculations for Biomass Valorization over Metal-Organic Frameworks (MOFs), Chemistry – An Asian Journal , 16(9) 2021

K. Ahuja;W. H. Green;Y.-P. Li, Learning to Optimize Molecular Geometries Using Reinforcement Learning, Journal of Chemical Theory and Computation, 17(2)818-825-2021J.-Y. Yeh;B. M. Matsagar;S. S. Chen;H.-L. Sung;D. C. W. Tsang;Y.-P. Li;K. C.-W. Wu, Synergistic effects of Pt-embedded, MIL-53-derived catalysts (Pt@Al2O3) and NaBH4 for water-mediated hydrogenolysis of biomass-derived furfural to 1,5-pentanediol at near-ambient temperature, Journal of Catalysis, 390()46-56-202044036C. A. Grambow, Y.-P. Li and W. H. Green, "Accurate Thermochemistry with Small Data Sets: A Bond Additivity Correction and Transfer Learning Approach", The Journal of Physical Chemistry A, 123(27), 5826−5835, 2019(Jun)

M. Keçeli, S. N. Elliott, Y.-P. Li, M. S. Johnson, C. Cavallotti, Y. Georgievskii, W. H. Green, M. Pelucchi, J. M. Wozniak and A. W. Jasper, "Automated computational thermochemistry for butane oxidation: A prelude to predictive automated combustion kinetics", Proceedings of the Combustion Institute, 37(1), 363-371, 2019(Aug).

Y.-P. Li, K. Han, C. A. Grambow and W. H. Green, "Self-evolving machine: A continuously improving model for molecular thermochemistry", The Journal of Physical Chemistry A, 123(10), 2019(Feb).

C. A. Grambow, A. Jamal, Y.-P. Li, W. H. Green, J. Zador and Y. V. Suleimanov, "Unimolecular reaction pathways of a γ-ketohydroperoxide from combined application of automated reaction discovery methods", Journal of the American Chemical Society, 140(3), 1035-1048, 2018(Dec).

台大化工系網站英文版

李奕霈 副教授 / Yi-Pei Li Associate Professor

李奕霈 副教授 / Yi-Pei Li Associate Professor

李奕霈副教授 / Yi-Pei Li Associate Professor

李奕霈副教授 / Yi-Pei Li Associate Professor