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  1. Article ; Online: Neural network training method for materials science based on multi-source databases.

    Guo, Jialong / Chen, Ziyi / Liu, Zhiwei / Li, Xianwei / Xie, Zhiyuan / Wang, Zongguo / Wang, Yangang

    Scientific reports

    2022  Volume 12, Issue 1, Page(s) 15326

    Abstract: The fourth paradigm of science has achieved great success in material discovery and it highlights the sharing and interoperability of data. However, most material data are scattered among various research institutions, and a big data transmission will ... ...

    Abstract The fourth paradigm of science has achieved great success in material discovery and it highlights the sharing and interoperability of data. However, most material data are scattered among various research institutions, and a big data transmission will consume significant bandwidth and tremendous time. At the meanwhile, some data owners prefer to protect the data and keep their initiative in the cooperation. This dilemma gradually leads to the "data island" problem, especially in material science. To attack the problem and make full use of the material data, we propose a new strategy of neural network training based on multi-source databases. In the whole training process, only model parameters are exchanged and no any external access or connection to the local databases. We demonstrate its validity by training a model characterizing material structure and its corresponding formation energy, based on two and four local databases, respectively. The results show that the obtained model accuracy trained by this method is almost the same to that obtained from a single database combining all the local ones. Moreover, different communication frequencies between the client and server are also studied to improve the model training efficiency, and an optimal frequency is recommended.
    MeSH term(s) Databases, Factual ; Humans ; Materials Science ; Neural Networks, Computer
    Language English
    Publishing date 2022-09-12
    Publishing country England
    Document type Journal Article ; Research Support, Non-U.S. Gov't
    ZDB-ID 2615211-3
    ISSN 2045-2322 ; 2045-2322
    ISSN (online) 2045-2322
    ISSN 2045-2322
    DOI 10.1038/s41598-022-19426-8
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  2. Article ; Online: Selective Interfacial Excited-State Carrier Dynamics and Efficient Charge Separation in Borophene-Based Heterostructures.

    Kang, Yuchong / Yang, Kun / Fu, Jing / Wang, Zongguo / Li, Xuao / Lu, Zhiqiang / Zhang, Jia / Li, Haibo / Zhang, Jin / Ma, Wei

    Advanced materials (Deerfield Beach, Fla.)

    2023  Volume 36, Issue 5, Page(s) e2307591

    Abstract: Borophene-based van der Waals heterostructures have demonstrated enormous potential in the realm of optoelectronic and photovoltaic devices, which has sparked a wide range of interest. However, a thorough understanding of the microscopic excited-state ... ...

    Abstract Borophene-based van der Waals heterostructures have demonstrated enormous potential in the realm of optoelectronic and photovoltaic devices, which has sparked a wide range of interest. However, a thorough understanding of the microscopic excited-state electronic dynamics at interfaces is lacking, which is essential for determining the macroscopic optoelectronic and photovoltaic performance of borophene-based devices. In this study, photoexcited carrier dynamics of β
    Language English
    Publishing date 2023-12-04
    Publishing country Germany
    Document type Journal Article
    ZDB-ID 1474949-X
    ISSN 1521-4095 ; 0935-9648
    ISSN (online) 1521-4095
    ISSN 0935-9648
    DOI 10.1002/adma.202307591
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  3. Book ; Online: Lu-H-N phase diagram from first-principles calculations

    Xie, Fankai / Lu, Tenglong / Yu, Ze / Wang, Yaxian / Wang, Zongguo / Meng, Sheng / Liu, Miao

    2023  

    Abstract: Using a comprehensive structure search and high-throughput first-principles calculations of 1483 compounds, this study presents the phase diagram of Lu-H-N. The formation energy landscape of Lu-H-N was derived and utilized to assess the thermodynamic ... ...

    Abstract Using a comprehensive structure search and high-throughput first-principles calculations of 1483 compounds, this study presents the phase diagram of Lu-H-N. The formation energy landscape of Lu-H-N was derived and utilized to assess the thermodynamic stability of compounds. Results indicate that there are no stable Lu-H-N ternary structures in this system, but metastable ternary structures, such as Lu20H2N17 (C2/m), Lu2H2N (P3-m1), were observed with small Ehull (< 100 meV/atom). Moreover, applying hydrostatic pressure up to 10 GPa causes the energy convex hull of the Lu-H-N to shift its shape and stabilizes binary phases such as LuN9 and Lu10H21. Additionally, interstitial empty sites in LuH2 were noted, which may explain the formation of Lu10H21 and LuH3-xNy. To provide a basis for comparison, X-ray diffraction patterns and electronic structures of some compounds are also presented.
    Keywords Condensed Matter - Superconductivity ; Condensed Matter - Materials Science
    Subject code 540
    Publishing date 2023-03-21
    Publishing country us
    Document type Book ; Online
    Database BASE - Bielefeld Academic Search Engine (life sciences selection)

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  4. Article ; Online: Substrate-Mediated Borophane Polymorphs through Hydrogenation of Two-Dimensional Boron Sheets.

    Kang, Yuchong / Ma, Xiaoyun / Fu, Jing / Yang, Kun / Wang, Zongguo / Li, Haibo / Ma, Wei / Zhang, Jin

    The journal of physical chemistry letters

    2022  Volume 13, Issue 43, Page(s) 10222–10229

    Abstract: The two-dimensional boron monolayer (borophene) stands out from the two-dimensional atomic layered materials due to its structural flexibility and tunable electronic and mechanical properties from a large number of allotropic materials. The stability of ... ...

    Abstract The two-dimensional boron monolayer (borophene) stands out from the two-dimensional atomic layered materials due to its structural flexibility and tunable electronic and mechanical properties from a large number of allotropic materials. The stability of pristine borophene polymorphs could possibly be improved via hydrogenation with atomic hydrogen (referred to as borophane). However, the precise adsorption structures and the underlying mechanism are still elusive. Employing first-principles calculations, we demonstrate the optimal configurations of freestanding borophanes and the ones grown on metallic substrates. For freestanding borophenes, the energetically favored hydrogen adsorption sites are sensitive to the polymorphs and corresponding coordination numbers of boron atoms. With various metal substrates, the hydrogenation configurations of borophenes are modulated significantly, attributed to the overlap between B p
    Language English
    Publishing date 2022-10-27
    Publishing country United States
    Document type Journal Article
    ISSN 1948-7185
    ISSN (online) 1948-7185
    DOI 10.1021/acs.jpclett.2c02417
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  5. Article: Hole Dopants Disentangling Peierls–Mott Relevance States of VO₂ by First-Principles Calculation

    Ling, Chen / Wang, Qianchen / Wang, Xiaoqian / Zhao, Zhengjing / Wang, Zongguo / Li, Jingbo / Zhao, Yongjie / Jin, Haibo

    Journal of physical chemistry. 2021 Mar. 03, v. 125, no. 10

    2021  

    Abstract: The formation mechanism of the metastable M₂-phase VO₂, which is believed to be a true Mott insulator, has attracted great attention for understanding the intriguing physics of the metal–insulator transition of VO₂ and the promising application in ... ...

    Abstract The formation mechanism of the metastable M₂-phase VO₂, which is believed to be a true Mott insulator, has attracted great attention for understanding the intriguing physics of the metal–insulator transition of VO₂ and the promising application in ultrafast electronic switching devices. Herein, we conducted the hole-doping calculation regardless of the type of element and revealed theoretically that the hole carriers disentangle the complex Mott–Peierls relevance states of M₁-phase VO₂. The hole induces the zigzag dimerized V–V chains to separate into two different states: one remains paired but straight and the other remains zigzag but unpaired. The dedimerization weakens the intradimer hopping, which makes the superexchange interaction come into effect, consequently resulting in the formation of the spin antiferromagnetic ordering along the zigzag unpaired V–V chains, indicating that the Mott correlation plays a dominant role in the formation of M₂-VO₂. This work gives an insight into the mechanism of stabilizing the “true” Mott insulator M₂-VO₂, which would offer an opportunity for the realization of Mott transition field-effect transistors.
    Keywords ferrimagnetic materials ; physical chemistry ; physics
    Language English
    Dates of publication 2021-0303
    Size p. 5816-5823.
    Publishing place American Chemical Society
    Document type Article
    Note NAL-AP-2-clean
    ISSN 1932-7455
    DOI 10.1021/acs.jpcc.0c11049
    Database NAL-Catalogue (AGRICOLA)

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  6. Book ; Online: MatChat

    Chen, Ziyi / Xie, Fankai / Wan, Meng / Yuan, Yang / Liu, Miao / Wang, Zongguo / Meng, Sheng / Wang, Yangang

    A Large Language Model and Application Service Platform for Materials Science

    2023  

    Abstract: The prediction of chemical synthesis pathways plays a pivotal role in materials science research. Challenges, such as the complexity of synthesis pathways and the lack of comprehensive datasets, currently hinder our ability to predict these chemical ... ...

    Abstract The prediction of chemical synthesis pathways plays a pivotal role in materials science research. Challenges, such as the complexity of synthesis pathways and the lack of comprehensive datasets, currently hinder our ability to predict these chemical processes accurately. However, recent advancements in generative artificial intelligence (GAI), including automated text generation and question-answering systems, coupled with fine-tuning techniques, have facilitated the deployment of large-scale AI models tailored to specific domains. In this study, we harness the power of the LLaMA2-7B model and enhance it through a learning process that incorporates 13,878 pieces of structured material knowledge data. This specialized AI model, named MatChat, focuses on predicting inorganic material synthesis pathways. MatChat exhibits remarkable proficiency in generating and reasoning with knowledge in materials science. Although MatChat requires further refinement to meet the diverse material design needs, this research undeniably highlights its impressive reasoning capabilities and innovative potential in the field of materials science. MatChat is now accessible online and open for use, with both the model and its application framework available as open source. This study establishes a robust foundation for collaborative innovation in the integration of generative AI in materials science.
    Keywords Condensed Matter - Materials Science ; Computer Science - Artificial Intelligence
    Subject code 004
    Publishing date 2023-10-11
    Publishing country us
    Document type Book ; Online
    Database BASE - Bielefeld Academic Search Engine (life sciences selection)

    Full text online

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  7. Book ; Online: Substrate-mediated Borophane Polymorphs through Hydrogenation of Two-dimensional Boron Sheets

    Kang, Yuchong / Ma, Xiaoyun / Fu, Jing / Yang, Kun / Wang, Zongguo / Li, Haibo / Ma, Wei / Zhang, Jin

    2022  

    Abstract: Two-dimensional boron monolayer (borophene) stands out from the two-dimensional atomic layered materials due to its structural flexibility, tunable electronic and mechanical properties from a large number of allotropic materials. The stability of ... ...

    Abstract Two-dimensional boron monolayer (borophene) stands out from the two-dimensional atomic layered materials due to its structural flexibility, tunable electronic and mechanical properties from a large number of allotropic materials. The stability of pristine borophene polymorphs could possibly be improved via hydrogenation with atomic hydrogen (referred to as borophane). However, the precise adsorption structures and the underlying mechanism are still elusive. Employing first-principles calculations, we demonstrate the optimal configurations of freestanding borophanes and the ones grown on metallic substrates. For freestanding {\beta}12 and {\chi}3 borophenes, the energetically favored hydrogen adsorption sites are on the top of the boron atoms with CN=4 (CN: coordination number), while the best absorption sites for {\alpha}' borophene are on the top of the boron atoms with CN=6. With various metal substrates, the hydrogenation configurations of borophene are modulated significantly, attributed to the chemical hybridization strength between B pz and H s orbitals. These findings provide a deep insight into the hydrogenating borophenes and facilitate the stabilization of two-dimensional boron polymorphs by engineering hydrogen adsorption sites and concentrations.
    Keywords Condensed Matter - Materials Science ; Physics - Chemical Physics
    Subject code 540
    Publishing date 2022-05-30
    Publishing country us
    Document type Book ; Online
    Database BASE - Bielefeld Academic Search Engine (life sciences selection)

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  8. Article ; Online: Association between CD14 gene promoter polymorphisms with serum total-IgE and eosinophil levels in atopic and non-atopic asthma patients in a Chinese Han population.

    Feng, Jiankai / Zhang, Caiji / Wang, Zongguo / Li, Qian / Li, Jie / Wang, Hongling

    The Journal of asthma : official journal of the Association for the Care of Asthma

    2016  Volume 53, Issue 2, Page(s) 119–124

    Abstract: Objective: The aim of this study was to investigate the association between CD14 gene promoter SNPs with serum total-IgE and eosinophil levels in atopic asthma and non-atopic asthma in Chinese Han.: Methods: A total of 152 patients with asthma were ... ...

    Abstract Objective: The aim of this study was to investigate the association between CD14 gene promoter SNPs with serum total-IgE and eosinophil levels in atopic asthma and non-atopic asthma in Chinese Han.
    Methods: A total of 152 patients with asthma were divided into atopic asthma (n = 100) and non-atopic asthma (n = 52) groups for this study. Six CD14 gene SNPs were analyzed using PCR and gene sequencing. Serum total-IgE and eosinophil levels were measured. The association between genotype frequencies of the CD14 gene loci with total-IgE and eosinophil levels in atopic asthma and non-atopic asthma was evaluated by the ANOVA test method. Hundred and sixteen healthy subjects constitute the control group.
    Results: We found that serum total-IgE and eosinophil levels were significantly higher in individuals with atopic asthma when compared to individuals with non-atopic asthma (p < 0.01). For non-atopic asthma, the total-IgE levels of the heterozygous genotypes were significantly higher than the corresponding levels for the homozygous genotypes in CD14-260C > T, CD-651C > T, CD-911A > C and CD-1247A > G (p < 0.01). In atopic asthma, there was no statistical significance for either serum total-IgE or eosinophil levels among the genotypes of the CD14 gene SNPs. In addition, allele A frequency of CD14-1247A > G was significantly different between the atopic asthma and non-atopic asthma groups (p = 0.025).
    Conclusions: There was a statistical association between the serum total-IgE level and the CD14 gene promoter SNPs in the non-atopic asthma group. The eosinophil level was not found to be statistically associated with the CD14 gene promoter SNPs in either the atopic asthma or non-atopic asthma groups.
    MeSH term(s) Adolescent ; Adult ; Asian Continental Ancestry Group/genetics ; Asthma/blood ; Asthma/genetics ; Asthma/immunology ; Child ; Child, Preschool ; Eosinophils/immunology ; Female ; Gene Frequency ; Genotype ; Humans ; Hypersensitivity, Immediate/blood ; Hypersensitivity, Immediate/genetics ; Hypersensitivity, Immediate/immunology ; Immunoglobulin E/blood ; Lipopolysaccharide Receptors/genetics ; Male ; Polymorphism, Single Nucleotide ; Promoter Regions, Genetic ; Young Adult
    Chemical Substances Lipopolysaccharide Receptors ; Immunoglobulin E (37341-29-0)
    Language English
    Publishing date 2016
    Publishing country England
    Document type Journal Article ; Research Support, Non-U.S. Gov't
    ZDB-ID 603816-5
    ISSN 1532-4303 ; 0277-0903
    ISSN (online) 1532-4303
    ISSN 0277-0903
    DOI 10.3109/02770903.2015.1080267
    Database MEDical Literature Analysis and Retrieval System OnLINE

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