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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

Atomic Layer Deposition Significantly Enhancing Performance of lithium Ion Batteries

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Atomic Layer Deposition Significantly Enhancing Performance ...

Design of Nanocomposites for lithium(Sodium) Ion Batteries

第31届全国化学与物理电源学术年会

作者： Xifei li Dongbin Xiong linlin Fan Xiangbo Meng Jian liu dejun li Xueliang Sun Energy & Materials Engineering Centre College of Physics and Materials ScienceTianjin Normal University Department of Mechanical and Materials Engineering University of Western Ontario

The atomic layer deposition(ALD)technique is a surface-controlled and layer-by-layer process,relying on two sequential self terminating half-reactions,offering unmatched precision in terms of controlling the ratio and morphology of the crystalline and amorphous phases of deposited ***,ALD shows significant promise for synthesis of anodes and cathodes and ultra-thin film coating layers on active electrodes in lithium ion batteries(liBs).The charge cutoff voltage over 4.2 V incurred the dissolution of liCoO into the electrolyte,

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Design of Nanocomposites for Lithium(Sodium) Ion Batteries

Dynamic Graphical Simulation of a Large Scale Motor Crane Chassis

2016淮海绿色功能材料论坛暨第三届徐州清洁能源材料论坛

作者： linlin Fan Bo Yan Hui Shan Dongbin Xiong Xiaosheng Song dejun li Xifei li Energy & Materials Engineering Centre College of Physics and Materials Science Tianjin Normal University Tianjin International Joint Research Centre of Surface Technology for Energy Storage Materials

The nanocomposites show a number of attractive advantages of high electrical conductivity, buffering volume change, high chemical stability as well as reducing active material dissolution into electrolyte. As a result, they have been focusing on providing enhanced performance in lithium(sodium) ion batteries. However, developing a facile and versatility method toward uniform nanocomposites has been a considerable challenge due to the lack of the appropriate synthetic methods and/or effective reaction systems. Herein, we will present a rapid and general solvothermal approach as well as atomic layer deposition(ALD) technique to design some nanocomposites for lithium(sodium) ion batteries. As a demonstration, we fabricated crumpled reduced graphene oxide encapsulated VO material(CG/VO). Note that vanadium based materials produced in previous studies were only in a rough manner to combine with rGO, such as anchoring onto the rGO surface, sandwiching between rGO, and uneven hybrid or mixture with rGO. Benefiting from this unique structure, therefore, the CG/VO electrode served as sodium ion batteries anode exhibits a high reversible capacities of 214 m Ah g at 4 A g(321 Wh kg and 4276 W kg), and can stably operate for as long as 2,000 cycles with a capacity fade of 0.013% per cycle. More importantly, we can turn this CG/VO into the crumpled reduced graphene oxide encapsulated three-dimensional VO nano/microspheres(CG/VO) via simply sintering treatment. Meanwhile, the CG/VO electrode can deliver reversible capacities of 289 m Ah g at 100 m A g and 163 m Ah g at 5000 m A g-1(492 Wh kg and 9840 W kg), as well as capacity retention of about 94% after 200 cycles at 2000 m A g in the potential range between 2.0 V and 4.0 V(vs. li/li). Most importantly, we have provided a chain of cogent evidence by coating on various electrode materials to confirm the generality of this proposed solvothermal synthesis method, which would open up a novel avenue to create more fascinating graphe

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Journal of Southeast University(English Edition) 1996年第1期12卷 61-67页

作者： Wang QingWan dejun li Zigang(Department of Instrument Science and Engineering, Southeast University, Nanjing 210018 )

According to the characteristic of the gyro orientation model,an algorithm of adaptive Kalman filtering is proposed. The field test indicated that the gyro orientation data can be processed effectively in term... 详细信息

关键词： adaptive filtering gyrotheodolite data processing

ErFe_(11)Ti化合物在流动氮气氛中的差热-热重分析

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中国稀土学报 2010年第3期28卷 335-338页

作者：严达利李德军天津师范大学物理系天津300387

通过X射线衍射（XRD）、差热-热重（DTA-TG）联用仪以及磁测量等手段研究了ErFe11Ti化合物在流动氮气氛从室温（300 K）到1473 K升温过程中成分、结构及居里温度等变化行为。结果表明,温度为600 K左右时,ErFe11Ti化合物吸氮反应最剧烈,... 详细信息

通过X射线衍射（XRD）、差热-热重（DTA-TG）联用仪以及磁测量等手段研究了ErFe11Ti化合物在流动氮气氛从室温（300 K）到1473 K升温过程中成分、结构及居里温度等变化行为。结果表明,温度为600 K左右时,ErFe11Ti化合物吸氮反应最剧烈,吸氮以后化合物的居里温度TC有明显提高。当温度较高时,ErFe11Ti可能部分分解为Er-N,α-Fe（Ti）。α-Fe和Ti分别在860和1300 K左右发生吸氮反应,生成FeNy和Ti2N2。在整个升温过程中,DTA曲线未因样品升温至某成分的居里点发生而出现明显放热峰,这可能是因为样品的相变潜热较小所引起的。

关键词： ErFe11Ti化合物 X射线衍射差热-热重分析(DTA-TG) 吸氮反应稀土

完全对等、零对等的考察与汉英双语词典研编——基于平行语料库的研究

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辞书研究 2009年第2期 55-66页

作者：李德俊解放军国际关系学院南京210039

本文用平行语料库的方法,研究了英语和汉语词汇间完全对等和零对等这两种特殊的对等形式。研究表明,完全对等是相对的,从双语词典编纂的角度看,单向对等词和双向对等词具有同等的价值;零对等以多种形式存在于英、汉两种语言之间,平行语... 详细信息

本文用平行语料库的方法,研究了英语和汉语词汇间完全对等和零对等这两种特殊的对等形式。研究表明,完全对等是相对的,从双语词典编纂的角度看,单向对等词和双向对等词具有同等的价值;零对等以多种形式存在于英、汉两种语言之间,平行语料库对零对等的处理可以作为双语词典释义的重要参考。

关键词：完全对等零对等(单向/双向) 对应词平行语料库

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西北航道利用的法律地位问题探究

太平洋学报 2014年第2期22卷 8-14页

作者：李德俊武汉大学湖北武汉430072 湖北中医药大学湖北武汉430056

伴随着全球气候变暖和北极冰层融化,位于北极群岛附近的西北航道正日益引起国际社会的广泛关注,美国、加拿大、欧盟等相关利益方纷纷加入了对该航道的争夺,目前争论最激烈的当属西北航道的法律地位问题。对西北航道法律地位的认定,目前... 详细信息

伴随着全球气候变暖和北极冰层融化,位于北极群岛附近的西北航道正日益引起国际社会的广泛关注,美国、加拿大、欧盟等相关利益方纷纷加入了对该航道的争夺,目前争论最激烈的当属西北航道的法律地位问题。对西北航道法律地位的认定,目前仍存有争议,但综合各种因素考虑,该航道未来应被认定为"国际航行的海峡",实行兼顾各方利益的通行制度。

关键词：北极西北航道法律地位

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高校学报的差异化战略

编辑学报 2010年第4期22卷 294-296页

作者：何莉李德俊 <安徽工业大学学报(自然科学版)>编辑部安徽马鞍山243002

针对目前高校学报存在的同质化现象,引入企业竞争战略理论——差异化战略,提出高校学报实施差异化战略的思想。高校学报实施差异化战略的主要步骤是,结合本校的学科优势合理定位,设计完善差异化,最终形成核心竞争力。

关键词：高校学报同质化差异化

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深海载人潜水器安全性研究进展

中国造船 2022年第4期63卷 83-92页

作者：张伟叶聪李德军胡震中国船舶科学研究中心无锡214082 深海技术科学太湖实验室无锡214082 深海载人装备国家重点实验室无锡214082

深海载人潜水器是深海研究的重要装备,可搭载科学家和工程技术人员到达海底执行科学考察和工程活动,其安全性至关重要。对国内外深海载人潜水器安全性的研究进展进行分析,从多维度开展安全性研究,对进一步提高人员和设备的安全性具有重... 详细信息

深海载人潜水器是深海研究的重要装备,可搭载科学家和工程技术人员到达海底执行科学考察和工程活动,其安全性至关重要。对国内外深海载人潜水器安全性的研究进展进行分析,从多维度开展安全性研究,对进一步提高人员和设备的安全性具有重要意义。论文对结构安全性、信息监测安全性和救援安全性这3个方面的研究进展进行综述,重点介绍我国深海载人潜水器安全性的研究与应用,对深海载人潜水器的安全设计具有较好的参考价值。

关键词：载人潜水器结构信息监测救援安全性