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Theoretical and Computational Chemistry

Working Paper

DrugEx v2: De Novo Design of Drug Molecule by Pareto-based Multi-Objective Reinforcement Learning in Polypharmacology

Xuhan Liu, Kai Ye, Herman Van Vlijmen, Michael T. M. Emmerich, Adriaan P. IJzerman, Gerard van Westen

Version 2 posted 27 April 2021

903

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Theoretical and Computational Chemistry

Working Paper

An Exploration Strategy Improves the Diversity of de novo Ligands Using Deep Reinforcement Learning – A Case for the Adenosine A2A Receptor

Xuhan Liu, Kai Ye, Herman Van Vlijmen, Adriaan P. IJzerman, Gerard JP Van westen

Version 3 posted 16 April 2019

1,302

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Organic Chemistry

Working Paper

Highly Enantioselective Synthesis of Indazoles with a C3-Quaternary Chiral Center Using CuH Catalysis

Yuxuan Ye, Ilia Kevlishvili, Sheng Feng, Peng Liu, Stephen L. Buchwald

Version 1 posted 27 November 2019

681

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Organic Chemistry

Working Paper

Microbe Engineering of Guaia-6,10(14)-diene as a Building Block for the Semisynthetic Production of Plant-Derived (−)-Englerin A

Thomas Siemon, Zhangqian Wang, Guangkai Bian, Tobias Seitz, Ziling Ye, Yan Lu, Shu Cheng, Yunkun Ding, Zixin Deng:, Tiangang Liu, Mathias Christmann

Version 1 posted 27 November 2019

560

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Materials Science

Working Paper

In-Situ Generation of N-Heteroaromatic Polymers: Metal-Free Polymerization and Multiple Functionalities

YUBING HU, Neng Yan, XIAOLIN LIU, Lingyu Pei, Canbin Ye, Wen-Xiong Wang, Jacky W. Y. Lam, Ben Zhong Tang

Version 1 posted 24 December 2020

421

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Energy

Working Paper

Electrified Operando-Freezing of Electrocatalytic CO2 Reduction Cells for Cryogenic Electron Microscopy

Yanbin Li, Yunzhi Liu, Zewen Zhang, Weijiang Zhou, Jinwei Xu, Yusheng Ye, Yucan Peng, Xin Xiao, Wah Chiu, Robert Sinclair, Yuzhang Li, Yi Cui

Version 1 posted 30 January 2023

709

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Analytical Chemistry

Working Paper

TArget-Responsive Subcellular Catabolism Analysis for Early-stage Antibody-Drug Conjugates Screening and Assessment

Hua Sang, Jiali Liu, Fang Zhou, Xiaofang Zhang, Jingwei Zhang, Yazhong Liu, Guangji Wang, Hui Ye

Version 1 posted 07 December 2020

294

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Physical Chemistry

Working Paper

Accelerated Computation of Free Energy Profile at Ab Initio Quantum Mechanical/Molecular Mechanics Accuracy via a Semiempirical Reference-Potential. 4. Adaptive QM/MM

Jia-Ning Wang, Wei Liu, Pengfei Li, Yan Mo, Wenxin Hu, Jun Zheng, Xiaoliang Pan, Yihan Shao, Ye Mei

Version 3 posted 03 February 2021

661

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Materials Science

Working Paper

Tunable Boc Modification of Lignin and Its Impact on Microbial Degradation Rate

Liuqun Gu, Meifeng Wang, Hui Li, Kai Ni Teh, Yiqun Li, Ye Liu

Version 4 posted 06 May 2021

1,132

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Agriculture and Food Chemistry

Working Paper

Deep Learning Enables Rapid Identification of Mycotoxin-Degrading Enzymes

Dachuan Zhang, Huadong Xing, Dongliang Liu, Mengying Han, Pengli Cai, Huikang Lin, Yu Tian, Yinghao Guo, Bin Sun, Ye Tian, Wu Aibo, Qian-Nan Hu

Version 1 posted 30 June 2023

438

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Refine Search

32 results in Ye-Ye Liu in Authors: Ye-Ye Liu

DrugEx v2: De Novo Design of Drug Molecule by Pareto-based Multi-Objective Reinforcement Learning in Polypharmacology

An Exploration Strategy Improves the Diversity of de novo Ligands Using Deep Reinforcement Learning – A Case for the Adenosine A2A Receptor

Highly Enantioselective Synthesis of Indazoles with a C3-Quaternary Chiral Center Using CuH Catalysis

Microbe Engineering of Guaia-6,10(14)-diene as a Building Block for the Semisynthetic Production of Plant-Derived (−)-Englerin A

In-Situ Generation of N-Heteroaromatic Polymers: Metal-Free Polymerization and Multiple Functionalities

Electrified Operando-Freezing of Electrocatalytic CO2 Reduction Cells for Cryogenic Electron Microscopy

TArget-Responsive Subcellular Catabolism Analysis for Early-stage Antibody-Drug Conjugates Screening and Assessment

Accelerated Computation of Free Energy Profile at Ab Initio Quantum Mechanical/Molecular Mechanics Accuracy via a Semiempirical Reference-Potential. 4. Adaptive QM/MM

Tunable Boc Modification of Lignin and Its Impact on Microbial Degradation Rate

Deep Learning Enables Rapid Identification of Mycotoxin-Degrading Enzymes

32 results in Authors: Ye-Ye Liu