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X-MOL:多样化药物小分子设计的大规模预训练模型

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Science Bulletin 2022年第9期67卷 899-902,M0003页

作者： Dongyu Xue Han Zhang Xiaohan Chena Dongling Xiao Yu kang Gonga Guohui Chuai Yu Sun Hao Tian Hua Wu Yukun Li Qi Liu These authors contributed equally to this work.a Translational Medical Center for Stem Cell Therapy and Institute for Regenerative Medicine Shanghai East HospitalBioinformatics DepartmentSchool of Life Sciences and TechnologyTongji UniversityShanghai 200092China Shanghai Research Institute for Intelligent Autonomous Systems Shanghai 201210China Department of Natural Language Processing Baidu Inc.Beijing 100085China

In silico modeling and analysis of small molecules substantially accelerates the process of drug development. Representing and understanding molecules is the fundamental step for various in silico molecular analysis t... 详细信息

关键词： accelerate analysis development

accelerated discovery of novel high-performance zinc-ion battery cathode materials by combining high-throughput screening and experiments

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中国化学快报:英文版 2023年第8期34卷 315-321页

作者： Haoran Luo Jiangbin Deng Qianzhi Gou Omololu Odunmbaku Kuan Sun Juanxiu Xiao Meng Li Yujie Zheng MOE Key Laboratory of Low-grade Energy Utilization Technologies and Systems School of Energy and Power EngineeringChongqing UniversityChongqing 400044China State Key Laboratory of Marine Resource Utilization in South China Sea School of Chemical Engineering and TechnologyHainan UniversityHaikou 570228China

Aqueous zinc ion batteries(AZIBs)have attracted much attention in recent years due to their high safety,low cost,and decent electrochemical performance.However,the traditional electrodes development process requires tedious synthesis and testing procedures,which reduces the efficiency of developing highperformance battery devices.Here,we proposed a high-throughput screening strategy based on firstprinciples calculations to aid the experimental development of high-performance spinel cathode materials for AZIBs.We obtained 14 spinel materials from 12,047 Mn/Zn-O based materials by examining their structures and whether they satisfy the basic properties of electrodes.Then their band structures and density of states,open circuit voltage and volume expansion rate,ionic diffusion coefficient and energy barrier were further evaluated by first-principles calculations,resulting in five potential candidates.One of the promising candidates identified,Mg_(2)MnO_(4),was experimentally synthesized,characterized and integrated into an AZIB based cell to verify its performance as a cathode.The Mg_(2)MnO_(4)cathode exhibits excellent cycling stability,which is consistent with the theoretically predicted low volume expansion.Moreover,at high current density,the Mg_(2)MnO_(4)cathode still exhibits high reversible capacity and excellent rate performance,indicating that it is an excellent cathode material for AZIBs.Our work provides a new approach to accelerate the development of high-performance cathodes for AZIBs and other ion batteries.

关键词： Aqueous zinc ion battery Spinel High-throughput First-principles calculations Experiment accelerate

Fast gradational reconstruction for Fourier ptychographic microscopy

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Chinese Optics Letters 2017年第11期15卷 78-83页

作者：张继洲许廷发王杏陈思凝倪国强 School of Optoelectronics Image Engineering and Video Technology Lab Beijing Institute of Technology Beijing 100081 China Key Laboratory of Photoelectronic Imaging Technology and System Ministry of Education of China Beijing 100081 China

We develop an improved global reconstruction method for Fourier ptychographic microscopy,a newly reported technique for wide-field and high-resolution microscopic observation.The gradational strategy and graphic processing unit computing are applied to accelerate the conventional global reconstruction method.Both simulations and experiments are carried out to evaluate the performance of our method,and the results show that this method offers a much faster convergence speed and maintains a good reconstruction quality.

关键词： faster gradation sequential iteration accelerate microscopic illumination captured Reconstruction overlap

Hydrolysis of Cephanone in SDS/n-C_5H_(11)OH/H_2O System

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Chinese Journal of Chemistry 2003年第10期21卷 1284-1289页

作者：钱俊红郭荣 School of Chemistry and Chemical Engineering

The hydrolysis of cephanone in SDS micelle and SDS/ n C 5H 11 OH/H 2O O/W microemulsion was studied through Uv vis absorption spectroscopy. The change of pH value in the hydrolysis of cephanone was determined. The result shows that pH value decreases in the process of the hydrolysis, and that the SDS micelle and SDS/ n C 5H 11 OH/H 2O O/W microemulsion accelerate the hydrolysis of cephanone compared with water.

关键词： cephanone hydrolysis SDS micelle O/W microemulsion accelerate

ON THE TRANSPLANTATION AND CULTIVATION OF KAPPAPHYCUS ALVAREZII IN CHINA

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Chinese Journal of Oceanology and Limnology 1989年第4期7卷 327-334页

作者：吴超元李家俊夏恩湛彭作圣谭塾之李军温宗存黄晓航蔡祖林陈国军 Institute of Oceanology Academia Sinica Qingdao Qionghai Marine Culture Station Qionghai County Hainan Province PRC

A 2-year study on Koppophycus alvorezii (Doty )Doty introduced to Hainan Island from the Philippines in 1985 showed promising results.The average daily growth in weight reached 10% at a favourable temperature of about 26℃. Experimental results showed that timely cutting of the plant was an effective way to obtain new cuttings for cultivation and accelerate growth. New cuttings 0.05 kg in weight are suggested to be used as " seeds" and the old plant should be harvested. At present, artificial cultivation with a type of underwater raft applicable in places where there is strong wind will expand cultivation to more regions in Hainan Province.

关键词： cultivation underwater expand timely Island rubber accelerate Alvarez divers morethan

Constantly accelerate transformation of wool industry Exclusive interview with Huang Shuyuan,President of China Wool Textile Industry Association

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China Textile 2016年第1期 34-35页

作者： Liang Long Y.C.

To say that China wool textile industry association released the"Twelfth Five-Year"excellent report,also have developed Chinese wool textile industry and opened a new situation that must lead the industry to achieve innovative development in next five years.In 12th Five-Year Program period,entire industry constantly formed the cooperation of industry with university,research and applying to promote the ability of innovation.There have been 41 science and tech-

关键词： interview cooperation constantly innovative applying university accelerate forts awareness submitted

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龙芯2号处理器系统优化关键技术

计算机研究与发展 2006年第6期43卷 980-986页

作者：伍鸣张福新林伟许先超袁楠王剑中国科学院计算技术研究所计算机系统结构重点实验室北京100080 中国科学院研究生院北京100049

系统软件作为处理器和应用程序之间的接口,对于充分利用处理器的特性来维护处理器与应用程序的稳定性和提高应用程序的性能起着极其重要的作用·描述了在Linux内核中解决龙芯2号处理器的Cache别名问题的方法以及通过增加页的大小、软TLB... 详细信息

系统软件作为处理器和应用程序之间的接口,对于充分利用处理器的特性来维护处理器与应用程序的稳定性和提高应用程序的性能起着极其重要的作用·描述了在Linux内核中解决龙芯2号处理器的Cache别名问题的方法以及通过增加页的大小、软TLB和FAST TLB REFILL的方法减小TLB失效的性能损失,还有Uncache accelerate对媒体播放软件的加速·实验结果表明,在系统软件中增加这些方法的支持,对系统的稳定性和性能都有较大的好处·

关键词：龙芯2号处理器 Cache别名软TLB Uncache accelerate

Air Products Further Expands Technology Center in Shanghai

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China Chemical Reporter 2010年第21期21卷 8-8页

Air Products has recently completed furtherexpansion of its state-of-the-art Asia TechnologyCenter in the Zhangjiang Hi-Tech Parkin Shanghai,eastern China,to accelerate thedevelopment of industrial gas applications an... 详细信息

关键词： completed electronics eastern accelerate additives

China Issues Policies to Promote Development of Its Bio Industry

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China Chemical Reporter 2009年第19期20卷 7-7页

On June 2nd,2009,China’s State Councilformally announced a policy package to ac-celerate the development of its bio industry.Objectives of the policies include (1) Guidetechnology,talents,capital and other re-sources to focus on the bio industry,pro-mote innovation and industrialization of bio-technologies,and accelerate the scaling up,agglomeration and international develop-ment of China’s bio-industry; (2) Enhancebio-enterprises’ independent innovationcapability,and encourage them to

关键词： agglomeration accelerate fertilizers scaling packa