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Generic Interpretable Reaction Condition Predictions with Open Reaction Condition Datasets and Unsupervised Learning of Reaction Center

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Research 2024年第2期2023卷 773-794页

作者： Xiaorui Wang Chang-Yu Hsieh Xiaodan Yin Jike Wang yuquan li Yafeng Deng Dejun Jiang Zhenxing Wu Hongyan Du Hongming Chen Yun li Huanxiang liu Yuwei Wang Pei Luo Tingjun Hou Xiaojun Yao Dr.Neher's Biophysics Laboratory for lnnovative Drug Discovery State Key Laboratory of Quality Research in Chinese MedicineMacao Institute for Applied Research in Medicine and HealthMacao University of Science and TechnologyMacao999078China innovation Institute for Artificial Intelligence in Medicine of Zhejiang University College of Pharmaceutical SciencesZhejiang UniversityHangzhou310058China Faculty of Applied Sciences Macao Polytechnic UniversityMacao999078China College of Chemistry and Chemical Engineering Lanzhou UniversityLanzhou730000China Carbon Silicon AI Technology Co. LtdHangzhouZhejiang 310018China Center of Chemistry and Chemical Biology Guangzhou Regenerative Medicine and Health Guangdong LaboratoryGuangzhou 510530China College of Pharmacy Shaanxi University of Chinese MedicineXianyangShaanxi712044China

Effective synthesis planning powered by deep learning(DL)can significantly accelerate the discovery of new drugs and ***,most DL-assisted synthesis planning methods offer either none or very limited capability to recommend suitable reaction conditions(RCs)for their reaction ***,the prediction of RCs with a DL framework is hindered by several factors,including:(a)lack of a standardized dataset for benchmarking,(b)lack of a general prediction model with powerful representation,and(c)lack of *** address these issues,we first created 2 standardized RC datasets covering a broad range of reaction classes and then proposed a powerful and interpretable Transformer-based RC predictor named *** careful design of the model architecture,pretraining method,and training strategy,Parrot improved the overall top-3 prediction accuracy on catalysis,solvents,and other reagents by as much as 13.44%,compared to the best previous model on a newly curated ***,the mean absolute error of the predicted temperatures was reduced by about 4℃.Furthermore,Parrot manifests strong generalization capacity with superior cross-chemical-space prediction *** analysis indicates that Parrot effectively captures crucial chemical information and exhibits a high level of interpretability in the prediction of *** proposed model Parrot exemplifies how modern neural network architecture when appropriately pretrained can be versatile in making reliable,generalizable,and interpretable recommendation for RCs even when the underlying training dataset may still be limited in diversity.

关键词： versatile absolute generalization

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美国“芯片法案”与半导体“去台化”趋势研析

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台湾研究 2024年第3期 50-58页

作者：李雨荃熊俊莉复旦大学国际关系与公共事务学院中国社会科学院台湾研究所政治经济研究室

鉴于芯片在数字化时代生产结构中的重要地位,近年来世界各国及地区纷纷将芯片列作重要的战略资源,出台政策扶持半导体产业发展。为了维持半导体产业的霸权地位,从特朗普政府到拜登政府,美国两党联手推动《芯片与科学法案》出台,吸引全... 详细信息

鉴于芯片在数字化时代生产结构中的重要地位,近年来世界各国及地区纷纷将芯片列作重要的战略资源,出台政策扶持半导体产业发展。为了维持半导体产业的霸权地位,从特朗普政府到拜登政府,美国两党联手推动《芯片与科学法案》出台,吸引全球半导体工厂在美落地。该法案对以中国台湾、韩国等为主的半导体制造厂商提供补贴优惠,但也要求其遵守相应的“排华条款”。在美国两党合力施压、拉拢下,美国高端芯片供应商、台湾地区半导体龙头厂商台积电开启了大规模赴美投资的进程。与此同时,美国半导体产业“去台化”趋势初现端倪,中国台湾半导体产业在全球的独特、领先地位面临被削弱风险。

关键词：美国中国台湾芯片法案台积电“去台化”

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新农科建设背景下水产养殖学专业遗传学课程教学改革研究

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大学教育 2024年第14期 38-42页

作者：王忠凯李玉全青岛农业大学海洋科学与工程学院山东青岛266109

随着新农科建设的提出和实施,水产养殖学专业的教学改革势在必行。作为生物学科的核心组成部分,遗传学课程在培养高素质水产养殖人才方面起着关键作用。文章探讨新农科建设背景下,遗传学课程教学所面临的挑战,提出了相应的教学改革策略... 详细信息

随着新农科建设的提出和实施,水产养殖学专业的教学改革势在必行。作为生物学科的核心组成部分,遗传学课程在培养高素质水产养殖人才方面起着关键作用。文章探讨新农科建设背景下,遗传学课程教学所面临的挑战,提出了相应的教学改革策略,包括更新教学内容、采用案例教学法、引入翻转课堂和混合式学习模式、加强教师队伍建设和专业发展,旨在为水产养殖学专业遗传学课程教学改革提供理论指导和实践参考。

关键词：新农科水产养殖学遗传学课程教学改革

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Air Temperature and Emersion Time Can Affect the Survival Rate and Ammonium Loading of Swimming Crab Portunus trituberculatus Exposed to Air

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Journal of Ocean University of China 2020年第3期19卷 643-652页

作者： LU Yunliang ZHU Boshan ZHANG Dan li yuquan Marine Science and Engineering College Qingdao Agricultural UniversityQingdao 266109China Key Laboratory of Mariculture of Ministry of Education Ocean University of ChinaQingdao 266003China Function Laboratory for Marine Fisheries Science and Food Production Processes Qingdao National Laboratory for Marine Science and TechnologyQingdao 266235China Tianjin Key Laboratory of Aqua-Ecology and Aquaculture Fisheries CollegeTianjin Agricultural UniversityTianjin 300384China

Ammonium overloading is a common response of aquatic organisms to air exposure during transport. This study elucidated the relationship between ammonium overloading and mortality of crab Portunus trituberculatus. Additionally, we also explored the effects of emersion time and air temperature on ammonium loading and concomitant physiological change. To test the air temperature effect, the crab was exposed to 16, 23 and 30℃ in air for 3 h, respectively, and then recovered in seawater at 23℃ for 12 h. To test the emersion time effect, crab was exposed to 23℃ in air for 0.5 and 3 h, respectively, and then recovered in seawater at 23℃ for 12 h. In the control group, crab was always immersed at 23℃. At each time interval(0.5, 1.5 and 3 h during air exposure and 0.5, 2, 4 and 12 h during recovery), ammonium excretion rate, level of total ammonium, total free amino acids and urea concentration in hemolymph and the hepatopancreas enzyme activity involved in detoxifying ammonium were analysed. Results showed that crab mortality was positively related with emersion time and temperature while ammonium loading was lower at 16 and 30℃ than at 23℃. For crab experiencing thermal inconsistence of culture media(i.e., 16 or 30℃), they were higher in ammonium excretion rate and activities of ammonium detoxification enzymes, which may be the reason that they had a lower ammonium loading. Prolonged emersion time(3.0 h vs. 0.5 h) increased the ammonium overloading and the activity of ammonium detoxification pathways in crab. Our results demonstrated that emersion-induced ammonium overloading may not be the main reason leading to P. trituberculatus death during air exposure and subsequent recovery. When the culture medium changed, thermal variation, compared with constant temperature, could reduce ammonium overloading in crab by elevating the activities of ammonium detoxification enzymes and ammonium excretion rate during recovery period.

关键词： Portunus trituberculatus air temperature emersion time ammonium loading

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Theoretical and metrical standardization of strain rate sensitivity index

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Science China(Technological Sciences) 2007年第6期50卷 714-735页

作者： SONG yuquan GUAN ZhiPing li ZhiGang WANG MingHui Superplastic and Plastic Research Institute Jilin University Changchun 130022 China Superplastic and Plastic Research Institute Jilin University Changchun 130022 China Superplastic and Plastic Research Institute Jilin University Changchun 130022 China Superplastic and Plastic Research Institute Jilin University Changchun 130022 China

Strain rate sensitivity index m is one of the vital mechanical parameters for deter- mining material superplasticity. In this paper, the existing formulae for measuring m value are reviewed, and it is found that the m values can be classified into three classes: mi under constant length, mv under constant velocity, and mP under con- stant load. The constraint equation of the generalized m value is established ac- cording to the tensile constitutive equation and the basis theory for plastic me- chanics. Based on three typical deformation paths, the m value is redefined. Fur- thermore, from the formula of generalized m value, the formulae for measuring mi, mv and mP are theoretically deduced. The precise methods with numerical simula- tion are presented. The results prove that the m value is a non-constant and its dependence on ε changes with the deformation path. Under different deformation paths, the m values calculated from the same formula are different. Using different formulae, the m values under the same deformation path are also different. There- fore, deformation path and corresponding formula should be given during the measurement of the m value. Moreover, it is explained theoretically and experi- mentally that why the mv value under constant velocity is sometimes negative but the mP value under constant load is sometimes lager than 1. The aim of the analysis and measurement of the m value is to facilitate the study on the relationship be- tween macroscopical mechanical laws and microscopic physical mechanisms during superplastic deformation.

关键词： superplasticity, strain rate sensitivity index, tensile deformation

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女性控尿在解剖学、功能及分子生物学方面的研究进展

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解剖学杂志 2024年第1期47卷 57-60页

作者：叶子杨祺凤李玉泉海军军医大学基础医学院五大队14队上海200433 海军军医大学基础医学院人体解剖学教研室上海200433

女性控尿是在完整的解剖学基础上,依赖排尿生理功能、神经调控以及各种生物化学反应和细胞信号转导通路的协同参与完成。当控尿过程出现异常时,会发展成尿失禁。而女性尿失禁中以压力性尿失禁多见,现存多种学说,尚无法清晰解释尿失禁的... 详细信息

女性控尿是在完整的解剖学基础上,依赖排尿生理功能、神经调控以及各种生物化学反应和细胞信号转导通路的协同参与完成。当控尿过程出现异常时,会发展成尿失禁。而女性尿失禁中以压力性尿失禁多见,现存多种学说,尚无法清晰解释尿失禁的具体机制。控尿机制的基础研究可为女性压力性尿失禁相关机制及其临床治疗提供重要参考。现就女性控尿的解剖结构及分子调控机制进行综述。

关键词：女性控尿解剖学生理学分子生物学压力性尿失禁

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早期死亡的急性髓系白血病患者临床特征及二代测序结果分析

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白血病．淋巴瘤 2024年第6期33卷 334-338页

作者：黄继贤李玉权剡晓波余国攀黄喜儒汕头大学医学院附属粤北人民医院血液内科韶关512025 广州医科大学附属清远医院(清远市人民医院)血液内科清远511518 南方医科大学南方医院血液科广州510515

目的探讨早期死亡的急性髓系白血病(AML)患者的临床特征及二代测序(NGS)结果。方法回顾性病例系列研究。回顾性分析2016年1月至2021年5月汕头大学医学院附属粤北人民医院收治的48例早期死亡AML患者的临床资料,所有患者分为极早期死亡组... 详细信息

目的探讨早期死亡的急性髓系白血病(AML)患者的临床特征及二代测序(NGS)结果。方法回顾性病例系列研究。回顾性分析2016年1月至2021年5月汕头大学医学院附属粤北人民医院收治的48例早期死亡AML患者的临床资料,所有患者分为极早期死亡组(诊断后3 d内死亡)10例和非极早期死亡组(诊断后4~30 d死亡)38例。采用NGS技术检测血液肿瘤相关196个突变基因。结果极早期死亡组白细胞计数、肌酐水平、乳酸脱氢酶水平、骨髓原始细胞比例均高于非极早期死亡组,差异均有统计学意义(均P<0.05)。48例早期死亡的AML患者中,34例有NGS结果,其中5例为极早期死亡,29例为非极早期死亡。34例患者均检测到了基因突变,共检测出32个突变基因,33例(97.06%)患者同时有2个以上基因突变,基因突变的中位数[M(Q1,Q3)]为3个(2个,4个)。结论早期死亡AML患者常合并2个以上基因突变,涉及多个信号通路;极早期死亡AML患者有着不同于非极早期死亡AML患者的临床特征。

关键词：白血病髓样急性死亡二代测序

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芒果苷对大鼠骨髓间充质干细胞氧化应激损伤的保护作用

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中国组织工程研究 2025年第13期29卷 2669-2674页

作者：李晓峰赵朵欧阳钦庞子翔李育泉陈前芬广西医科大学第二附属医院脊柱骨病科广西壮族自治区南宁市530007

背景:间充质干细胞移植治疗脊髓损伤有一定效果,但仍存在局部氧化应激环境导致移植细胞存活率低、细胞移植效率不佳等问题。目的:探究芒果苷在氧化应激状态下对骨髓间充质干细胞的保护作用。方法:取第3代大鼠骨髓间充质干细胞,按浓度梯... 详细信息

背景:间充质干细胞移植治疗脊髓损伤有一定效果,但仍存在局部氧化应激环境导致移植细胞存活率低、细胞移植效率不佳等问题。目的:探究芒果苷在氧化应激状态下对骨髓间充质干细胞的保护作用。方法:取第3代大鼠骨髓间充质干细胞,按浓度梯度0,20,40,80,160μmol/L加入芒果苷孵育2 h,然后加入含400μmol/L H_(2)O_(2)的无血清L-DMEM培养基及相应浓度的芒果苷继续培养12 h及24 h,以常规培养的大鼠骨髓间充质干细胞为正常对照组。MTT法检测各组细胞存活情况,按照试剂盒操作方法检测细胞培养液中超氧化物歧化酶、丙二醛及过氧化氢酶水平。结果与结论:与正常对照组相比,H_(2)O_(2)组细胞的存活能力显著降低(P<0.01),超氧化物歧化酶、过氧化氢酶水平显著降低(P<0.01),丙二醛水平显著升高(P<0.01);与H_(2)O_(2)组相比,芒果苷组细胞的存活能力显著升高(P<0.01),超氧化物歧化酶、过氧化氢酶水平显著升高(P<0.01),丙二醛水平显著降低(P<0.01)。芒果苷在20μmol/L浓度以上表现出浓度依赖性的抗氧化应激保护活性,且在160μmol/L以下无细胞毒性。结果表明,抗氧化剂芒果苷可增加骨髓间充质干细胞的抗氧化活性,为骨髓间充质干细胞移植提供一种新的预处理策略。

关键词：骨髓间充质干细胞芒果苷预处理氧化应激超氧化物歧化酶过氧化氢酶丙二醛

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Transcriptome Analysis of Pacific White Shrimp (litopenaeus vannamei) Under Prolonged High-Salinity Stress

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Journal of Ocean University of China 2022年第2期21卷 430-444页

作者： li yuquan CHEN Yigeng CUI Yanting SHEN Min WANG Renjie WANG Zhongkai School of Marine Science and Engineering Qingdao Agricultural UniversityQingdao 266109China Shandong Key Laboratory of Disease Control in Mariculture Marine Biology Institute of Shandong ProvinceQingdao 266104China

The Pacific white shrimp(litopenaeus vannamei)is a marine species commonly farmed *** northern China,it has been increasingly cultured in high-salinity waters(>40),but exhibits poor growth *** this study,postlarval shrimps were acclimated to salinity 55,cultivated for 3 months at this salinity,and compared with a control group reared at general salinity ***,high-throughput RNA sequencing was applied to compare the transcriptomic responses in the gills and hepatopancreas of the shrimps in the control group and the treatment group,while the weights of the shrimps in these two groups were significantly *** results revealed that 11834 and 2115 genes were significantly differentially expressed in the gills and hepatopancreas,***,enrichment analysis of the differentially expressed genes indicated that osmoregula-tion-associated Gene Ontology terms and KEGG pathways were similar between the two subgroups of the shrimp maintained at high salinity,suggesting that the growth rate of shrimp at high salinity is independent of ***,examination of the shrimp with different growth rates(i.e.,weights)at high salinity revealed molt-associated processes,namely,increased expression of ecdysone response genes and downstream effector genes in the gills and hepatopancreas of slow-growing shrimp,suggesting a role of the molt-associated processes in the regulation of shrimp growth at high ***,we not only report adaptive transcriptomic responses of *** to prolonged high-salinity stress,but also provide new insights into the shrimp growth regulation at high salinity.

关键词： salinity growth osmoregulation transcriptome litopenaeus vannamei

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High-Performance Na-Ion Storage of S-Doped Porous Carbon Derived from Conjugated Microporous Polymers

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Nano-Micro Letters 2019年第4期11卷 84-96页

作者： yuquan li Bin Ni Xiaodan li Xianghui Wang Dafeng Zhang Qingfei Zhao Jinliang li Ting Lu Wenjie Mai likun Pan Shanghai Key Laboratory of Magnetic Resonance School of Physics and Electronic ScienceEast China Normal University3663 N.Zhongshan Rd.Shanghai 200062People’s Republic of China Siyuan Laboratory Guangdong Provincial Engineering Technology Research Center of Vacuum Coating Technologies and New Energy MaterialsDepartment of PhysicsJinan UniversityGuangzhou 510632GuangdongPeople’s Republic of China School of Materials Science and Engineering Liaocheng UniversityLiaocheng 252000ShandongPeople’s Republic of China Department of Chemical Engineering School of Environmental and Chemical EngineeringShanghai University99 Shangda RoadShanghai 200444People’s Republic of China Testing and Analysis Centre College of Chemistry and Materials ScienceShanghai Normal University100 Guilin RoadShanghai 200234People’s Republic of China

Na-ion batteries(NIBs)have attracted considerable attention in recent years owing to the high abundance and low cost of *** is well known that S doping can improve the electrochemical performance of carbon materials for ***,the current methods for S doping in carbons normally involve toxic precursors or rigorous *** this work,we report a creative and facile strategy for preparing S-doped porous carbons(SCs)via the pyrolysis of conjugated microporous polymers(CMPs).Briefly,thiophene-based CMPs served as the precursors and doping sources *** direct carbonization of CMPs produced S-doped carbon materials with highly porous *** used as an anode for NIBs,the SCs exhibited a high reversible capacity of 440 mAh g?1 at 50 mA g?1 after 100 cycles,superior rate capability,and excellent cycling stability(297 mAh g?1 after 1000 cycles at 500 mA g?1),outperforming most S-doped carbon materials reported thus *** excellent performance of the SCs is attributed to the expanded lattice distance after S ***,we employed ex situ X-ray photoelectron spectroscopy to investigate the electrochemical reaction mechanism of the SCs during sodiation-desodiation,which can highlight the role of doped S for Na-ion storage.

关键词： Conjugated microporous polymer S-doped porous carbons Na-ion batteries Reaction mechanism

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