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Machine Learning Prediction of Structure-Performance Relationship in Organic Synthesis

Chinese Journal of Chemistry 2022年第17期40卷 2106-2117页

作者： Li-Cheng Yang lu-jing zhu Shuo-Qing Zhang Xin Hong Center of Chemistry for Frontier Technologies Department of ChemistryState Key Laboratory of Clean Energy UtilizationZhejiang UniversityHangzhouZhejiang310027 China Beijing National Laboratory for Molecular Sciences Zhongguancun North First Street No.2Beijing100190 China Key Laboratory of Precise Synthesis of Functional Molecules of Zhejiang Province School of ScienceWestlake University18 Shilongshan RoadHangzhouZhejiang310024 China

Data-driven approach has emerged as a powerful strategy in the construction of structure-performance relationships in organic *** close the gap between mechanistic understanding and synthetic prediction,we have made efforts to implement mechanistic knowledge in machine learning modelling of organic transformation,as a way to achieve accurate predictions of reactivity,regio-and *** have constructed a comprehensive and balanced computational database for target radical transformations(arene C—H functionalization and HAT reaction),which laid the foundation for the reactivity and selectivity ***,we found that the combination of computational statistics and physical organic descriptors offers a practical solution to build machine learning structure-performance models for reactivity and *** allow machine learning modelling of stereoselectivity,a structured database of asymmetric hydrogenation of olefins was built,and we designed a chemical heuristics-based hierarchical learning approach to effectively use the big data in the early stage of catalysis *** studies reflect a tiny portion of the exciting developments of machine learning in organic *** synergy between mechanistic knowledge and machine learning will continue to generate a strong momentum to push the limit of reaction performance prediction in organic chemistry.

关键词： Reaction performance prediction Synthesis design Structure-activity relationships Synthetic database Radical reactions

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乳酸菌抗菌性能评价及协同作用研究

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食品安全质量检测学报 2024年第8期15卷 246-253页

作者：路婧珠卢玥常超宫智勇邹爱军伍金娥武汉轻工大学食品科学与工程学院武汉430023 农产品加工与转化湖北省重点实验室武汉430023 武汉慧康利兹食品有限公司武汉432200

目的提高乳酸菌抗菌性能,拓宽其抗菌谱。方法对可共生的7株益生菌的体外生长性能、产酸性、抗氧化性能以及抑菌性能进行了比较,筛选出综合性能较好的菌株,并进行复配探究最佳复合比例。结果筛选出鼠李糖乳杆菌HN001、干酪乳杆菌C11、R5... 详细信息

目的提高乳酸菌抗菌性能,拓宽其抗菌谱。方法对可共生的7株益生菌的体外生长性能、产酸性、抗氧化性能以及抑菌性能进行了比较,筛选出综合性能较好的菌株,并进行复配探究最佳复合比例。结果筛选出鼠李糖乳杆菌HN001、干酪乳杆菌C11、R5和植物乳杆菌R2综合性能较好。通过抑菌谱测定,筛选出对细菌抑制作用最强的鼠李糖乳杆菌HN001和对霉菌抑制作用最高的植物乳杆菌R2。对两株菌以不同比例进行复合,得到最佳抑菌比例HN001:R2为5:1。结论鼠李糖乳杆菌HN001和植物乳杆菌R2的组合较单一菌株具有更强的抑菌性能和更广的抑菌谱,具有协同抗菌作用,在防治食源性致病菌方面具有一定的应用潜力。

关键词：乳酸菌抑菌活性抗氧化活性协同效应

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Low-thermal-budget synthesis of monolayer MoS2

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Science China Materials 2024年第1期67卷 372-374页

作者： Zongmeng Yang Shibo Fang jing lu State Key Laboratory for Mesoscopic Physics and School of Physics Peking University Collaborative Innovation Center of Quantum Matter Beijing Key Laboratory for Magnetoelectric Materials and Devices (BKL-MEMD) Peking University Peking University Yangtze Delta Institute of Optoelectronics Key Laboratory for the Physics and Chemistry of Nanodevices Peking University Beijing Key Laboratory of Quantum Devices Peking University

Two-dimensional (2D) materials, such as MoS2, have been considered as a competitive coordinate for future electronics due to their excellent electrostatics and high mobility [1–3]. Moreover, the potential integration of 2D materials with silicon circuits can present increased density and multifunction in future heterogeneously integrated circuits [4,5]. However, the high thermal-budget during Mo S2 synthesis exceeds the temperature requirement of direct integration with Si in the back-end-of-line (BEOL) fabrication process [6–8].

关键词： FILMS

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Phytogenic feed additives as natural antibiotic alternatives in animal health and production: A review of the literature of the last decade

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Animal Nutrition 2024年第2期17卷 244-264页

作者： jing Wang lufang Deng Meixia Chen Yuyan Che lu Li Longlong zhu Guoshun Chen Tao Feng Institute of Animal Husbandry and Veterinary Medicine Beijing Academy of Agriculture and Forestry Sciences Sino-US Joint Laboratory of Animal Science Beijing Academy of Agriculture and Forestry Sciences Feed Branch of Beijing Sanyuan Breeding Technology Co. Ltd. College of Animal Science and Technology Gansu Agricultural University College of Life Science and Food Engineering Hebei University of Engineering College of Animal Science and Technology Henan University of Science and Technology

The use of antibiotics in animal production raises great public safety concerns; therefore, there is an urgent need for the development of substitutes for antibiotics. In recent decades, plant-derived feed additives have been widely investigated as antibiotic alternatives for use in animal health and production because they exert multiple biological functions and are less likely to induce resistance *** review summarizes the research history and classification of phytogenic feed additives and their main functions, potential modes of action, influencing factors, and potential negative effects. Further, we highlight the challenges in developing sustainable, safe, and affordable plant-derived antibiotic alternatives for use in livestock production.

关键词： Phytogenic feed additives Antibiotic alternatives Livestock animals Health Production

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Early systemic anticoagulation reduces hospital readmission in acute necrotizing pancreatitis patients:A retrospective cohort study

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Hepatobiliary & Pancreatic Diseases International 2024年第1期23卷 77-82页

作者： Wen-Jian Mao jing Zhou Guo-Fu Zhang Fa-Xi Chen jing-zhu Zhang Bai-Qiang Li lu Ke Wei-Qin Li Department of Critical Care Medicine Jinling HospitalNanjing Medical UniversityNanjing 210002China Department of Critical Care Medicine Jinling HospitalMedical School of Nanjing UniversityNanjing 210002China National Institute of Healthcare Data Science Nanjing UniversityNanjing 210010China

Background:Early systemic anticoagulation(SAC)is a common practice in acute necrotizing pancreatitis(ANP),and its impact on in-hospital clinical outcomes had been ***,whether it affects long-term outcomes is *** study aimed to evaluate the effect of SAC on 90-day readmission and other long-term outcomes in ANP ***:During January 2013 and December 2018,ANP patients admitted within 7 days from the onset of abdominal pain were *** primary outcome was 90-day readmission after *** proportional-hazards regression model and mediation analysis were used to define the relationship between early SAC and 90-day ***:A total of 241 ANP patients were enrolled,of whom 143 received early SAC during their hospitalization and 98 did *** who received early SAC experienced a lower incidence of splanchnic venous thrombosis(SVT)[risk ratio(RR)=0.40,95%CI:0.26-0.60,P<0.01]and lower 90-day readmission with an RR of 0.61(95%CI:0.41-0.91,P=0.02)than those who did *** the quality of life,patients who received early SAC had a significantly higher score in the subscale of vitality(P=0.03)while the other subscales were all comparable between the two *** Cox regression model showed that early SAC was an independent protective factor for 90-day readmission after adjusting for potential confounders with a hazard ratio of 0.57(95%CI:0.34-0.96,P=0.04).Mediation analysis showed that SVT mediated 37.0%of the early SAC-90-day readmission ***:The application of early SAC may reduce the risk of 90-day readmission in the survivors of ANP patients,and reduced SVT incidence might be the primary contributor.

关键词： Anticoagulation Splanchnic venous thrombosis Acute necrotizing pancreatitis Readmission Long-term outcomes

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The influence of corneal ablation patterns on prediction error after cataract surgery in post-myopic-LASIK eyes

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Eye and Vision 2024年第4期10卷 23-31页

作者： Yunqian Yao jing Zhao Jifeng Yu Wenwen He Ling Wei Xingtao Zhou Yi lu Xiangjia zhu Eye Institute and Department of Ophthalmology Eye&ENT HospitalFudan University83 Fenyang RoadShanghai 200031China National Health Center Key Laboratory of Myopia(Fudan University) Key Laboratory of MyopiaChinese Academy of Medical SciencesShanghaiChina Shanghai Key Laboratory of Visual Impairment and Restoration ShanghaiChina Shanghai Research Center of Ophthalmology and Optometry ShanghaiChina Department of Ophthalmology Beijing Children's HospitalNational Center for Children's HealthCapital Medical UniversityBeijingChina State Key Laboratory of Medical Neurobiology Fudan UniversityShanghaiChina

Purpose:To evaluate the influence of corneal ablation patterns on the prediction error after cataract surgery in postmyopic-LASIK ***:Eighty-three post-myopic-LASIK eyes of 83 patients that underwent uneventful cataract surgery were retrospectively *** postoperative spherical equivalence(SE)was calculated for the implanted lens using the Haigis-L and Barrett True-K *** error at one month postsurgery was calculated as actual SE minus predicted *** each eye,area and decentration of the ablation zone was measured using the tangential curvature *** associations between prediction errors and corneal ablation patterns were ***:The mean prediction error was-0.83±1.00 D with the Haigis-L formula and-1.00±0.99 D with the Barrett True-K *** error was positively correlated with keratometry(K)value and negatively correlated with ablation zone area using either formula,and negatively correlated with decentration of the ablation zone using the Barrett True-K formula(all Plue and decentration,and with the Barrett True-K formula,prediction error was associated with AL and decentration(all Plusion:A flatter cornea,larger corneal ablation zone and greater decentration will lead to more myopic prediction error after cataract surgery in post-myopic-LASIK eyes.

关键词： Cataract surgery Laser in situ keratomileusis Intraocular lens power Keratometry Ablation zone decentration Ablation zone size

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One-step hydrothermal synthesis of few-layered metallic phase MoS2 for high-performance supercapacitors

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Progress in Natural Science:Materials International 2024年第2期34卷 429-436页

作者： jing Xu Xulong Yuan Yujie Zhao Shaoqi Rui Qingling Jia Han Li Shun lu Bing Li Yongxing Zhang Xuebin zhu Anhui Province Key Laboratory of Pollutant Sensitive Materials and Environmental Remediation Anhui Province Key Laboratory of Intelligent Computing and Applications Anhui Province Industrial Generic Technology Research Center for Alumics Materials Huaibei Normal University Chongqing Institute of Green and Intelligent Technology Chinese Academy of Sciences Key Laboratory of Materials Physics Institute of Solid State Physics HFIPS Chinese Academy of Sciences

In recent years,molybdenum disulfide（MoS2） has gained significant attention in the scientific *** MoS2demonstrates unique properties and potential ***,the synthesis of few-layered and high-purity 1T-MoS2is still a *** this study,we successfully employed a hydrothermal method to synthesize few-layered and high-purity *** purity of the material is controlled by a combination of sodium borohydride and ***,the few-layered 1T-MoS2exhibits exceptional performance as a supercapacitor,including the high specific capacitance(250.3 F g-1at a current density of 1 A g-1) and excellent long-trem cycling stability（90.7 % after 5000 cycles）.Meanwhile,the asymmetric device assembled by 6-FL-1TMoS2and active carbon on carbon cloths exhibits excellent flexibility and high energy and power density(23.1μWh cm-2at 600 μW cm-2,55 μWh cm-2at 12000 μW cm-2).This work provides valuable insights into the synthesis of few-layered and high-purity 1T-MoS2,opening up new avenues for further research and applications.

关键词： High-purity Few-layered 1T-MoS2 One-pot hydrothermal method Supercapacitor

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Study on the mechanism and reaction characteristics of metal-supported phosphogypsum as oxygen carrier in a chemical looping gasification application

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Journal of Environmental Sciences 2024年第4期138卷 428-438页

作者： jing Yang Yujie Ren Shuoyu Chen Jinsuo lu School of Environmental and Municipal Engineering Xi’an University of Architecture and TechnologyXi’an 710055China

This study aimed to explore the chemical looping gasification(CLG)reaction characteristics of the metal-supported composite phosphogypsum(PG)oxygen carriers(OCs)and the thermodynamic *** FactSage 7.1 thermodynamic simulation was used to explore the oxygen release and H_(2)S removal *** experimental results showed that the syngas yield of CLG with PG-CuFe_(2)O_(4)was more than that with PG-Fe_(2)O_(3)20/CuO40 or PG-Fe_(2)O_(3)30/CuO30 OC at 1023 K when the water vapor content was ***,the maximum syngas yield of the CO selectivity was 70.3% and of the CO_(2)selectivity was 23.8%.The H_(2)/CO value was 0.78,and the highest carbon conversion efficiency was 91.9% in PG-CuFe_(2)O_(4)at the gasification temperature of 1073 *** metal-supported PG composite oxygen carrier was proved not only as an oxygen carrier to participate in the preparation of syngas but also as a catalyst to catalyze coal gasification ***,both the experimental results and FactSage 7.1 thermodynamic analysis revealed that the trapping mechanism of H_(2)S by composite OCs was as follows:CuO first lost lattice oxygen as an oxygen carrier to generate Cu_(2)O,which,in turn,reacted with H_(2)S to generate Cu_(2)*** study provided efficient guidance and reference for OC design in CLG.

关键词： Metal-supported composite phosphogypsum Reaction characteristics Thermodynamic mechanism Chemical looping gasification

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Old Pinus massoniana forests benefit more from recent rapid warming in humid subtropical areas of central-southern China

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Journal of Forestry Research 2024年第5期35卷 155-170页

作者： Wenxin Li Liangjun zhu Lianhua zhu Mengdan jing Censhi Qian Yu zhu Paolo Cherubini College of Life Science and Technology Central South University of Forestry and TechnologyChangsha 410004People’s Republic of China Swiss Federal Institute for Forest Snow and Landscape Research WSL8903 BirmensdorfSwitzerland Department of Forest and Conservation Sciences Faculty of ForestryUniversity of British Columbia2004-2424 Main MallVancouverBC V6T 1Z4Canada

Trees progress through various growth stages,each marked by specific responses and adaptation strate-gies to environmental *** the importance of age-related growth responses on overall forest health and management policies,limited knowledge exists regarding age-related effects on dendroclimatic relationships in key subtropical tree *** this study,we employed a den-drochronological method to examine the impact of rapid warming on growth dynamics and climatic sensitivity of young(40–60 years)and old(100–180 years)Pinus mas-soniana forests across six sites in central-southern *** normalized log basal area increment of trees in both age groups increased significantly following rapid warming in *** in young forests further showed a distinct growth decline during a prolonged severe drought(2004–2013),whereas those in old forests maintained growth *** growth was more strongly influenced by temperature than by moisture,particularly in old *** tem-peratures strongly and positively impacted the growth of old trees but had a weaker effect on young *** forests had a significantly lower resistance to extreme drought but faster recovery compared to young ***“divergence problem”was more pronounced in younger forests due to their heightened sensitivity to warming-induced drought and heat *** ongoing warming,young forests also may initially experience a growth decline due to their heightened sensitivity to winter *** findings underscore the importance of considering age-dependent changes in forest/tree growth response to warming in subtropical forest man-agement,particularly in the context of achieving“Carbon Peak&Carbon Neutrality”goals in China.

关键词： Tree rings Pinus massoniana Age effects Drought resilience Subtropical forests Rapid warming

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A transfer learning enhanced physics-informed neural network for parameter identification in soft materials

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Applied Mathematics and Mechanics(English Edition) 2024年第10期45卷 1685-1704页

作者： jing’ang zhu Yiheng XUE Zishun LIU International Center for Applied Mechanics State Key Laboratory for Strength and Vibration of Mechanical StructuresSchool of Aerospace EngineeringXi’an Jiaotong UniversityXi’an 710049China

Soft materials,with the sensitivity to various external stimuli,exhibit high flexibility and *** prediction of their mechanical behaviors requires advanced hyperelastic constitutive models incorporating multiple ***,identifying multiple parameters under complex deformations remains a challenge,especially with limited observed *** this study,we develop a physics-informed neural network(PINN)framework to identify material parameters and predict mechanical fields,focusing on compressible Neo-Hookean materials and *** improve accuracy,we utilize scaling techniques to normalize network outputs and material *** framework effectively solves forward and inverse problems,extrapolating continuous mechanical fields from sparse boundary data and identifying unknown mechanical *** explore different approaches for imposing boundary conditions(BCs)to assess their impacts on *** enhance efficiency and generalization,we propose a transfer learning enhanced PINN(TL-PINN),allowing pre-trained networks to quickly adapt to new *** TL-PINN significantly reduces computational costs while maintaining *** work holds promise in addressing practical challenges in soft material science,and provides insights into soft material mechanics with state-of-the-art experimental methods.

关键词： soft material parameter identification physics-informed neural network(PINN) transfer learning inverse problem

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