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Theoretical and Computational Chemistry

Working Paper

Explainable Uncertainty Quantifications for Deep Learning-Based Molecular Property Prediction

Chu-I Yang, Yi-Pei Li

Version 1 posted 12 September 2022

496

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Theoretical and Computational Chemistry

Working Paper

Deep Learning-Based Increment Theory for Formation Enthalpy Predictions

Lung-Yi Chen, Ting-Wei Hsu, Tsai-Chen Hsiung, Yi-Pei Li

Version 1 posted 15 June 2022

305

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Theoretical and Computational Chemistry

Working Paper

AutoTemplate: Enhancing Chemical Reaction Datasets for Machine Learning Applications in Organic Chemistry

Lung-Yi Chen, Yi-Pei Li

Version 1 posted 15 March 2024

208

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Physical Chemistry

Working Paper

Automated Reaction Kinetics and Network Exploration (Arkane): A Statistical Mechanics, Thermodynamics, Transition State Theory, and Master Equation Software

Alon Grinberg Dana, Matthew Johnson, Joshua Allen, Sandeep Sharma, Sumathy Raman, Mengjie Liu, Connie Gao, Colin Grambow, Mark Goldman, Duminda Ranasinghe, Ryan Gillis, Allen Mark Payne, Yi-Pei Li, Enoch Dames, Zachary Buras, Nick Vandewiele, Nathan Yee, Shamel Merchant, Beat Buesser, Caleb Class, Franklin Goldsmith, Richard West, William Green

Version 1 posted 22 July 2022

936

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5

Citations

Theoretical and Computational Chemistry

Working Paper

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

755

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Theoretical and Computational Chemistry

Working Paper

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

169

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Theoretical and Computational Chemistry

Working Paper

Recommending Multiple Reaction Conditions Using Two-Stage Deep Neural Networks

Lung-Yi Chen, Yi-Pei Li

Version 1 posted 16 June 2023

211

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Chemical Engineering and Industrial Chemistry

Working Paper

Advancing Vapor Pressure Prediction: A Machine Learning Approach with Directed Message Passing Neural Networks

Yen-Hsiang Lin, Hsin-Hao Liang, Shiang-Tai Lin, Yi-Pei Li

Version 1 posted 15 March 2024

160

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Materials Science

Review

Roadmap on Data-Centric Materials Science

Matthias Scheffler, Stefan Bauer, Peter Benner, Tristan Bereau, Volker Blum, Mario Boley, Christian Carbogno, C. Richard A. Catlow, Gerhard Dehm, Sebastian Eibl, Ralph Ernstorfer, Ádám Fekete, Lucas Foppa, Peter Fratzl, Christoph Freysoldt, Baptiste Gault, Luca M. Ghiringhelli, Sajal K. Giri, Anton Gladyshev, Pawan Goyal, Jason Hattrick-Simpers, Lara Kabalan, Petr Karpov, Mohammad S. Khorrami, Christoph Koch, Sebastian Kokott, Thomas Kosch, Igor Kowalec, Kurt Kremer, Andreas Leitherer, Yue Li, Christian H. Liebscher, Andrew J. Logsdail, Zhongwei Lu, Felix Luong, Andreas Marek, Florian Merz, Jaber R. Mianroodi, Jörg Neugebauer, Zongrui Pei, Thomas A. R. Purcell, Dierk Raabe, Markus Rampp, Mariana Rossi, Jan-Michael Rost, James Saal, Ulf Saalmann, Kasturi Narasimha Sasidhar, Alaukik Saxena, Luigi Sbailò, Markus Scheidgen, Marcel Schloz, Daniel F. Schmidt, Simon Teshuva, Annette Trunschke, Ye Wei, Gerhard Weikum, R. Patrick Xian, Yi Yao, Junqi Yin, Meng Zhao

Version 4 posted 01 March 2024

1,087

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Polymer Science

Working Paper

Single Crystal of a One-dimensional Covalent Organic Framework

Haisen Xu, Yi Luo, Xing Li, Pei Zhen See, Zhongxin Chen, Tianqiong Ma, Lin Liang, Kai Leng, Ibrahim Abdelwahab, Lin Wang, Runlai Li, Xiangyan Shi, Yi Zhou, Xiu Fang Lu, Xiaoxu Zhao, Cuibo Liu, Junliang Sun, Kian Ping Loh

Version 1 posted 13 January 2020

1,421

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Refine Search

10 results in Yi-Pei Li in Authors: Yi-Pei Li

Explainable Uncertainty Quantifications for Deep Learning-Based Molecular Property Prediction

Deep Learning-Based Increment Theory for Formation Enthalpy Predictions

AutoTemplate: Enhancing Chemical Reaction Datasets for Machine Learning Applications in Organic Chemistry

Automated Reaction Kinetics and Network Exploration (Arkane): A Statistical Mechanics, Thermodynamics, Transition State Theory, and Master Equation Software

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

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

Recommending Multiple Reaction Conditions Using Two-Stage Deep Neural Networks

Advancing Vapor Pressure Prediction: A Machine Learning Approach with Directed Message Passing Neural Networks

Roadmap on Data-Centric Materials Science

Single Crystal of a One-dimensional Covalent Organic Framework

10 results in Authors: Yi-Pei Li