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Theoretical and Computational Chemistry

Working Paper

How good are current pocket based 3D generative models? : The benchmark set and evaluation of protein pocket based 3D molecular generative models

Haoyang Liu, Yifei Qin, Zhangming Niu, Mingyuan Xu, Jiaqiang Wu, Xianglu Xiao, Jinping Lei, Ting Ran, Hongming Chen

Version 3 posted 14 August 2024

526

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Theoretical and Computational Chemistry

Working Paper

Efficient crystal structure prediction for structurally related molecules with accurate and transferable tailor-made force fields

Alessandra Mattei, Richard S. Hong, Hanno Dietrich, Dzmitry Firaha, Julian Helfferich, Yifei Michelle Liu, Kiran Sasikumar, Nathan S. Abraham, Rajni Miglani Bhardwaj, Marcus A. Neumann, Ahmad Y. Sheikh

Version 1 posted 23 May 2022

302

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Organic Chemistry

Working Paper

Modular synthesis of 1,2-azaborines via ring-opening BN-isostere benzannulation

Hairong LYU, Thomas H. Tugwell, Zhijie Chen, Garrett A. Kukier, Aneta Turlik, Yifei Wu, K. N. Houk, Peng Liu, Guangbin Dong

Version 1 posted 21 March 2023

2,010

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Materials Science

Working Paper

Portable Bulk-Water Disinfection by Live Capture of Bacteria with Divergently Branched Porous Graphite in Electric Fields

Xianfu Luo, Weigu Li, Zexi Liang, Yifei Liu, Donglei Fan

Version 1 posted 14 November 2022

161

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Materials Chemistry

Working Paper

Can substitutions affect the oxidative stability of lithium argyrodite solid electrolytes?

Ananya Banik, Yunsheng Liu, Saneyuki Ohni, Yannik Rudel, Alberto Jiménez-Solano, Andrei Gloskovskii, Nella Vargas-Barbosa, Yifei Mo, Wolfgang Zeier

Version 1 posted 15 November 2021

884

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Catalysis

Working Paper

Interfacial connections between organic perovskite/n+ silicon/catalyst that allow integration of solar cell and catalyst for hydrogen evolution from water

Hengfei Gu, Fei Zhang, Shinjae Hwang, Anders B. Laursen, Xin Liu, So Yeon Park, Mengjin Yang, Rosemary C. Bramante, Hussein Hijazi, Leila Kasaei, Leonard C. Feldman, Yao-Wen Yeh, Philip E. Batson, Bryon W. Larson, Mengjun Li, Yifei Li, Kai Zhu, Eric Garfunkel, G. Charles Dismukes

Version 1 posted 12 August 2022

353

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Catalysis

Working Paper

Dynamics of Ce-O bond energy upon formation of O vacancies

Xuze Guan, Zhangyi Yao, Hao-xin Liu, Yonghui Liu, Rong Han, Lu Chen, Deniz Wong, Christian Schulz, Hiroyuki Asakura, Jie Zhang, Shusaku Hayama, Matthijs A. van Spronsen, Yifei Ren, Lun Zhang, Xinlian Su, Tsunehiro Tanaka, Yuzheng Guo, Chun-jiang Jia, Feng Ryan Wang

Version 1 posted 08 September 2023

434

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Catalysis

Working Paper

Oxygen vacancy formation as the rate-determining step in the Mars-van Krevelen mechanism

Hao Gu, Takuro Yokoya, Liqun Kang, Sushila Marlow, Xinlian Su, Manxi Gong, Jay Yan, Yifei Ren, Zhipeng Wang, Xuze Guan, Longxiang Liu, Zhangyi Yao, Luke Keenan, Asakura Hiroyuki, Feng Ryan Wang

Version 1 posted 22 April 2024

303

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Theoretical and Computational Chemistry

Working Paper

Robust Protein-Ligand Interaction Modeling Integrating Physical Laws and Geometric Knowledge for Absolute Binding Free Energy Calculation

Qun Su, Jike Wang, Qiaolin Gou, Renling Hu, Hui Zhang, Linlong Jiang, Tianyue Wang, Yifei Liu, Chao Shen, Yu Kang, Chang-Yu Hsieh, Tingjun Hou

Version 1 posted 15 November 2024

174

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Theoretical and Computational Chemistry

Working Paper

Assessing the accuracy and efficiency of free energy differences obtained from reweighted flow-based probabilistic generative models

Edgar Olehnovics, Yifei Michelle Liu, Nada Mehio, Ahmad Y Sheikh, Michael Shirts, Matteo Salvalaglio

Version 3 posted 25 June 2024

462

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Refine Search

11 results in Yifei Liu in Authors: Yifei Liu

How good are current pocket based 3D generative models? : The benchmark set and evaluation of protein pocket based 3D molecular generative models

Efficient crystal structure prediction for structurally related molecules with accurate and transferable tailor-made force fields

Modular synthesis of 1,2-azaborines via ring-opening BN-isostere benzannulation

Portable Bulk-Water Disinfection by Live Capture of Bacteria with Divergently Branched Porous Graphite in Electric Fields

Can substitutions affect the oxidative stability of lithium argyrodite solid electrolytes?

Interfacial connections between organic perovskite/n+ silicon/catalyst that allow integration of solar cell and catalyst for hydrogen evolution from water

Dynamics of Ce-O bond energy upon formation of O vacancies

Oxygen vacancy formation as the rate-determining step in the Mars-van Krevelen mechanism

Robust Protein-Ligand Interaction Modeling Integrating Physical Laws and Geometric Knowledge for Absolute Binding Free Energy Calculation

Assessing the accuracy and efficiency of free energy differences obtained from reweighted flow-based probabilistic generative models

11 results in Authors: Yifei Liu