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4 results in Authors: Shih-Cheng Li

Chemical Engineering and Industrial Chemistry

Autonomous, multi-property-driven molecular discovery: from predictions to measurements and back

Brent Koscher, Richard B. Canty, Matthew A. McDonald, Kevin P. Greenman, Charles J. McGill, Camille L. Bilodeau, Wengong Jin, Haoyang Wu, Florence H. Vermeire, Brooke Jin, Travis Hart, Timothy Kulesza, Shih-Cheng Li, Tommi S. Jaakkola, Regina Barzilay, Rafael Gómez-Bombarelli, William H. Green, Klavs F Jensen

Version 1 posted 13 April 2023

1,992

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6

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Theoretical and Computational Chemistry

Chemprop: A Machine Learning Package for Chemical Property Prediction

Esther Heid, Kevin P. Greenman, Yunsie Chung, Shih-Cheng Li, David E. Graff, Florence H. Vermeire, Haoyang Wu, William H. Green, Charles J. McGill

Version 3 posted 06 December 2023

3,567

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Theoretical and Computational Chemistry

Tailoring Parameters for QM/MM Simulations: Accurate Modeling of Adsorption and Catalysis in Zirconium-Based Metal-Organic Frameworks

Yu-Chi Kao, Yi-Ming Wang, Jyun-Yi Yeh, Shih-Cheng Li, Kevin C.-W. Wu, Li-Chiang Lin, Yi-Pei Li

Version 1 posted 05 March 2024

156

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Theoretical and Computational Chemistry

When Do Quantum Mechanical Descriptors Help Graph Neural Networks Predict Chemical Properties?

Shih-Cheng Li, Haoyang Wu, Angiras Menon, Kevin Spiekermann, Yi-Pei Li, William Green

Version 2 posted 04 April 2024

691

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