Editorial Material
Multidisciplinary Sciences
Rohit Batra
Summary: This article introduces a machine learning strategy for training predictive models of material properties using multi-fidelity data, which takes advantage of the fact that data are often collected in different ways with varying levels of accuracy. The approach was used to build a model that predicts a key property of materials.
Article
Meteorology & Atmospheric Sciences
Bradley Wade Bishop, Ashley Marie Orehek, Hannah R. Collier
Summary: This study aimed to capture the skills of Earth science data managers and librarians through interviews with current job holders, revealing a focus on communication and data handling tasks, as well as the importance of formal education and on-the-job experience. Future professionals in these careers may benefit from tailored education informed by job analyses.
BULLETIN OF THE AMERICAN METEOROLOGICAL SOCIETY
(2021)
Review
Chemistry, Multidisciplinary
Ruo Xi Yang, Caitlin A. McCandler, Oxana Andriuc, Martin Siron, Rachel Woods-Robinson, Matthew K. Horton, Kristin A. Persson
Summary: The recent rise of computational, data-driven research has the potential to greatly accelerate materials discovery, especially in the field of nanomaterials. This review discusses the recent progress in data-driven research for functional materials design and guided synthesis, and explores the distinct behaviors of materials at the nanoscale and their implications for research.
Article
Ecology
Giovanni Rapacciuolo, Alison Young, Rebecca Johnson
Summary: Opportunistic and unstructured observations of biodiversity from volunteers, community, and citizen scientists are increasingly contributing to global biodiversity knowledge, offering huge potential to fill gaps in biodiversity monitoring efforts. Overcoming challenges related to lack of standardization is key to successfully integrating these observations into the global ecosystem of biodiversity monitoring tools.
Article
Chemistry, Physical
Shilong Liu, Yanjing Su, Haiqing Yin, Dawei Zhang, Jie He, Haiyou Huang, Xue Jiang, Xuan Wang, Haiyan Gong, Zhuang Li, Hao Xiu, Jiawang Wan, Xiaotong Zhang
Summary: With the announcement of the Materials Genome Initiative, scientific research in materials science has become more data intensive and collaborative. The need for modern data infrastructures, such as the Materials Genome Engineering Databases (MGED), is compelling in the materials community. MGED provides cloud-hosted services with features to simplify the process of collecting datasets, unify data representation forms, and accelerate data discovery with advanced search capabilities.
NPJ COMPUTATIONAL MATERIALS
(2021)
Article
Multidisciplinary Sciences
Jialong Guo, Ziyi Chen, Zhiwei Liu, Xianwei Li, Zhiyuan Xie, Zongguo Wang, Yangang Wang
Summary: This article introduces a neural network training strategy based on multi-source databases to solve the data island problem in material science. Through this strategy, the exchange of model parameters without external access or connection to local databases is achieved, resulting in the full utilization of material data.
SCIENTIFIC REPORTS
(2022)
Article
Computer Science, Interdisciplinary Applications
John Darrell Van Horn
Summary: Brain scientists now have the capability to collect more data than ever before, which is being increasingly shared and made openly available for analysis. Advances in data processing technology and cloud computing have enabled large-scale processing of brain science results, fundamentally changing how information is communicated. Despite challenges in ethics, professionalism, and motivation, government investments and community pressure are driving the continued growth of large-scale brain and data science.
Article
Business
Lorena Blasco-Arcas, Minas N. Kastanakis, Mariano Alcaniz, Ana Reyes-Menendez
Summary: This article introduces a special section on leveraging user behavior and data science technologies for management, reviewing 12 articles and discussing their contribution towards establishing a new dynamic paradigm. User data presents a promising area for improving decision-making, but challenges remain in successfully collecting, managing, and incorporating user data into managerial decisions.
JOURNAL OF BUSINESS RESEARCH
(2023)
Editorial Material
Multidisciplinary Sciences
Jeffrey M. Perkel
Summary: Specialists provide seven tips for effectively sharing data.
Article
Chemistry, Physical
Luigi Sbailo, Adam Fekete, Luca M. Ghiringhelli, Matthias Scheffler
Summary: We present the Novel-Materials-Discovery (NOMAD) Artificial-Intelligence (AI) Toolkit, a web-browser-based infrastructure for interactive AI-based analysis of materials-science FAIR data. The toolkit allows processing of data from NOMAD Archive and enables users to share data and methods.
NPJ COMPUTATIONAL MATERIALS
(2022)
Article
Chemistry, Multidisciplinary
Rico Friedrich, Mandi Ghorbani-Asl, Stefano Curtarolo, Arkady Krasheninnikov
Summary: This study outlines a method based on structural prototypes to filter a database and identify a group of binary and ternary candidate materials. The oxidation state of surface cations is found to regulate the exfoliation energy, providing a useful descriptor for synthesizing new 2D materials and offering guidance for experiments. These candidates exhibit appealing electronic, optical, and magnetic properties, making them particularly suitable for spintronics and other applications.
Editorial Material
Multidisciplinary Sciences
Matthew J. Marinella, A. Alec Talin
Summary: Future progress in computing requires innovative ways to map material characteristics to logic functions, and a molecular memristor device, such as an iron complex, offers a way forward.
Editorial Material
Multidisciplinary Sciences
Michael Eisenstein
Summary: AI and robotics have the potential to revolutionize various research fields, such as handling deep-sea organisms and improving climate forecasting.
Article
Computer Science, Theory & Methods
Kihan Choi, Hyuck Han, Hyungsoo Jung, Sooyong Kang
Summary: In IoT environments, sensor devices generate a large amount of data, and managing this data is crucial for IoT gateways. However, popular key-value stores used in IoT gateways have limitations in handling sensor data. To address this issue, this study proposes indexing and data organization schemes that leverage the characteristics of IoT workloads, as well as a data ingestion scheme. Experimental results demonstrate that these schemes improve IoT throughput.
FUTURE GENERATION COMPUTER SYSTEMS-THE INTERNATIONAL JOURNAL OF ESCIENCE
(2022)
Review
Multidisciplinary Sciences
Yue Liu, Zhengwei Yang, Xinxin Zou, Shuchang Ma, Dahui Liu, Maxim Avdeev, Siqi Shi
Summary: This paper proposes a synergistic materials governance flow with the incorporation of domain knowledge to accelerate materials design and discovery by providing high-quality data foundation. Data-driven machine learning (ML) is widely used in materials analysis and design due to its ability to reveal data patterns and make accurate predictions. However, the issue of mismatch between high-dimensional feature space and small sample size or model parameters and sample size often leads to poor performance. This paper reviews approaches to address this issue and suggests incorporating materials domain knowledge into data quantity governance flow.
NATIONAL SCIENCE REVIEW
(2023)
Article
Chemistry, Multidisciplinary
Thilini K. Ekanayaka, Ping Wang, Saeed Yazdani, Jared Paul Phillips, Esha Mishra, Ashley S. Dale, Alpha T. N'Diaye, Christoph Klewe, Padraic Shafer, John Freeland, Robert Streubel, James Paris Wampler, Vivien Zapf, Ruihua Cheng, Michael Shatruk, Peter A. Dowben
Summary: The [Co(SQ)(2)(4-CN-py)(2)] complex shows dynamic effects at various temperatures, with the orbital moment exhibiting a nonzero critical field for net alignment of magnetic moments, in contrast to the spin moment behavior.
CHEMICAL COMMUNICATIONS
(2022)
Article
Chemistry, Multidisciplinary
Yong Hu, Taishan Zhu, Zipeng Guo, Henna Popli, Hans Malissa, Yulong Huang, Lu An, Zheng Li, Jason N. Armstrong, Christoph Boehme, Z. Valy Vardeny, Alpha T. N'Diaye, Chi Zhou, Manfred Wuttig, Jeffrey C. Grossman, Shenqiang Ren
Summary: This study presents a rapid prototyping and stabilizing strategy for high-Tc molecular magnets, allowing for dynamic and nonvolatile magnetization control. The printed molecular magnets exhibit excellent thermal stability and durability, as well as tunability of magnetic exchange interactions, enabling a wide range of working temperatures.
Article
Chemistry, Physical
Grace A. Pan, Dan Ferenc Segedin, Harrison LaBollita, Qi Song, Emilian M. Nica, Berit H. Goodge, Andrew T. Pierce, Spencer Doyle, Steve Novakov, Denisse Cordova Carrizales, Alpha T. N'Diaye, Padraic Shafer, Hanjong Paik, John T. Heron, Jarad A. Mason, Amir Yacoby, Lena F. Kourkoutis, Onur Erten, Charles M. Brooks, Antia S. Botana, Julia A. Mundy
Summary: This study reports the synthesis of Nd6Ni5O12, a new type of superconducting nickelate material that achieves optimal cuprate-like electron filling without the need for chemical doping. The material exhibits a superconducting transition around 13K and displays behavior intermediate between cuprate-like and infinite-layer nickelate-like behavior. This indicates that square-planar nickelates are a new family of superconductors that can be tuned through both doping and dimensionality.
Article
Chemistry, Physical
Thilini K. Ekanayaka, Hannah Kurz, Kayleigh A. McElveen, Guanhua Hao, Esha Mishra, Alpha T. N'Diaye, Rebecca Y. Lai, Birgit Weber, Peter A. Dowben
Summary: The spin state transition behavior of Fe(ii) spin crossover coordination polymer crystallites at the surface differs from the bulk, possibly due to factors such as oxidation, differences in surface packing, and changes in coordination. Some Fe(ii) spin crossover coordination polymers may be photoactive enough to prevent discernment of the spin state transition using X-ray spectroscopies.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Shenli Zhang, I-Ting Chiu, Min-Han Lee, Brandon Gunn, Mingzhen Feng, Tae Joon Park, Padraic Shafer, Alpha T. N'Diaye, Fanny Rodolakis, Shriram Ramanathan, Alex Frano, Ivan K. Schuller, Yayoi Takamura, Giulia Galli
Summary: The oxygen vacancy concentration in cobaltites can be determined by the change in O K-edge XA spectra peak positions. The variation of Co-O bond length and Co-O-Co bond angle is also correlated with the presence of oxygen vacancies. The resistivity of the oxide material can be modified by adjusting the defect concentration, without any structural transformation.
CHEMISTRY OF MATERIALS
(2022)
Article
Physics, Condensed Matter
Guanhua Hao, Ashley S. Dale, Alpha T. N'Diaye, Rajesh Chopdekar, Roland J. Koch, Xuanyuan Jiang, Corbyn Mellinger, Jian Zhang, Ruihua Cheng, Xiaoshan Xu, Peter A. Dowben
Summary: Compact domain features were observed in spin crossover [Fe{H2B(pz)(2)}(2)(bipy)] molecular thin film systems. Monte Carlo simulations support the presence of intermolecular interactions that can be described by a two-dimensional Ising model. These interactions contribute to the formation of largely high spin state domain structure.
JOURNAL OF PHYSICS-CONDENSED MATTER
(2022)
Article
Chemistry, Applied
Marcos Lucero, Tucker M. Holstun, Yudong Yao, Ryan Faase, Maoyu Wang, Alpha T. N'Diaye, David P. Cann, Joe Baio, Junjing Deng, Zhenxing Feng
Summary: This study demonstrates a novel dual-shell coating system on LiCoO2 electrode particles using a facile and scalable sol-gel technique. The coating system composed of Li2SrSiO4 and Al2O3 exhibits superior cycling stability and specific capacity.
JOURNAL OF ENERGY CHEMISTRY
(2022)
Article
Materials Science, Multidisciplinary
Grace A. Pan, Qi Song, Dan Ferenc Segedin, Myung-Chul Jung, Hesham El-Sherif, Erin E. Fleck, Berit H. Goodge, Spencer Doyle, Denisse Cordova Carrizales, Alpha T. N'Diaye, Padraic Shafer, Hanjong Paik, Lena F. Kourkoutis, Ismail El Baggari, Antia S. Botana, Charles M. Brooks, Julia A. Mundy
Summary: Epitaxial stabilization of rare-earth nickelates in the Ruddlesden-Popper form Ndn+1NinO3+1 has been demonstrated using molecular beam epitaxy. The stoichiometry of the parent perovskite NdNiO3 can be optimized to reproducibly synthesize the n = 1 - 5 member compounds. X-ray absorption spectroscopy reveals systematic changes in nickel-oxygen hybridization and nominal nickel filling across the series from n = 1 to infinity.
PHYSICAL REVIEW MATERIALS
(2022)
Article
Materials Science, Multidisciplinary
Thilini K. Ekanayaka, Okten Ungor, Yuchen Hu, Esha Mishra, Jared P. Phillips, Ashley S. Dale, Saeed Yazdani, Ping Wang, Kayleigh A. McElveen, M. Zaid Zaz, Jian Zhang, Alpha T. N'Diaye, Christoph Klewe, Padraic Shafer, Rebecca Y. Lai, Robert Streubel, Ruihua Cheng, Michael Shatruk, Peter A. Dowben
Summary: Modifications driven by TCNQ affect the spin state configuration and electric conductivity of [Fe(3-bpp)2](TCNQ)2 and [Fe{H2B(pz)2}2(bipy)] and TCNQ mixtures. The addition of TCNQ increases the conductivity and carrier lifetimes of [Fe{H2B(pz)2}2(bipy)]. TCNQ also enhances the transistor carrier mobility of [Fe{H2B(pz)2}2(bipy)] thin films grown using DMF.
MATERIALS CHEMISTRY AND PHYSICS
(2023)
Article
Chemistry, Multidisciplinary
Esha Mishra, Thilini K. Ekanayaka, Theodoros Panagiotakopoulos, Duy Le, Talat S. Rahman, Ping Wang, Kayleigh A. McElveen, Jared P. Phillips, M. Zaid Zaz, Saeed Yazdani, Alpha T. N'Diaye, Rebecca Y. Lai, Robert Streubel, Ruihua Cheng, Michael Shatruk, Peter A. Dowben
Summary: This study investigates the influence of an interface between a semiconducting polyaniline polymer or a polar poly-D-lysine molecular film and valence tautomeric complexes on the electronic structure. X-ray photoemission, X-ray absorption, inverse photoemission, and optical absorption spectroscopy measurements, guided by density functional theory, were used to identify electronic transitions and orbitals. The choice of substrate had little effect on the electronic structure, except for slight modifications in binding energies and orbital levels. A significant ligand-to-metal charge transfer state was observed in the Co-II high-spin state, which was insensitive to the interface between the polymer and tautomeric complexes.
Article
Chemistry, Physical
Thilini Ekanayaka, Tao Jiang, Emilie Delahaye, Olivier Perez, Jean-Pascal Sutter, Duy Le, Alpha T. N'Diaye, Robert Streubel, Talat S. Rahman, Peter A. Dowben
Summary: A chiral 3D coordination compound, [Gd-2(L)(2)(ox)(2)(H2O)(2)], arranged around a dinuclear Gd unit, has been characterized by X-ray photoemission and X-ray absorption measurements. The Gd 5p core level photoemission spectra indicate the dominance of spin orbit coupling over j-J coupling observed in the Gd metal spectra, suggesting the absence of inversion symmetry due to the ligand field. Density functional theory calculations predict antiferromagnetic alignment of the Gd-2 dimers and a band gap consistent with optical absorption.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Multidisciplinary Sciences
Robert Crystal-Ornelas, Charuleka Varadharajan, Dylan O'Ryan, Kathleen Beilsmith, Benjamin Bond-Lamberty, Kristin Boye, Madison Burrus, Shreyas Cholia, Danielle S. Christianson, Michael Crow, Joan Damerow, Kim S. Ely, Amy E. Goldman, Susan L. Heinz, Valerie C. Hendrix, Zarine Kakalia, Kayla Mathes, Fianna O'Brien, Stephanie C. Pennington, Emily Robles, Alistair Rogers, Maegen Simmonds, Terri Velliquette, Pamela Weisenhorn, Jessica Nicole Welch, Karen Whitenack, Deborah A. Agarwal
Summary: By using FAIR principles and reporting formats, research in Earth and environmental sciences can become more transparent and collaborative. The study describes different reporting formats for Earth science (meta)data and provides guidelines for communities to create new (meta)data formats that integrate with their scientific workflows. These reporting formats have the potential to accelerate scientific discovery and predictions.
Article
Materials Science, Coatings & Films
Heshan Yu, Tieren Gao, A. T. N'Diaye, E. Arenholz, Suchismita Sarker, Apurva Mehta, Xiaohang Zhang, Ichiro Takeuchi
Summary: We have fabricated high-quality polycrystalline Fe1-xRhx composition-spread thin films and investigated their structural and magnetic transformations. The Fe1-xRhx film undergoes a phase transition from α to γ phase, accompanied by a magnetic transition from ferromagnetic to paramagnetic phase, as the Rh concentration increases. We constructed a thin-film phase diagram of Fe1-xRhx based on the structural and magnetic properties, which showed slightly different transition behaviors compared to bulk alloys.
JOURNAL OF VACUUM SCIENCE & TECHNOLOGY A
(2023)
Article
Energy & Fuels
Jordan Jalving, Jaffer Ghouse, Nicole Cortes, Xian Gao, Bernard Knueven, Damian Agi, Shawn Martin, Xinhe Chen, Darice Guittet, Radhakrishna Tumbalam-Gooty, Ludovico Bianchi, Keith Beattie, Daniel Gunter, John D. Siirola, David C. Miller, Alexander W. Dowling
Summary: Future electricity generation systems need to be optimized to provide flexibility against the variability of renewable energy sources and ensure the reliability of critical infrastructure like the electric grid. Current state-of-the-art is to optimize the design and operation of integrated energy systems (IES) using fixed parameters for electricity prices. However, recent research has shown the limitations of this approach, and this paper proposes a new optimization formulation that incorporates IES market interactions using machine learning surrogate models, resulting in more accurate predictions.
Article
Materials Science, Multidisciplinary
Jia Xu, Mengwen Jia, Chao Zhou, Qian Li, Padraic Shafer, Gong Chen, Mengmeng Yang, Alpha T. N'Diaye, Elke Arenholz, Ziqiang Qiu, Yizheng Wu
Summary: The spin Hall magnetoresistance (SMR) effect in single-crystalline Pt/CoO(001) bilayers has been systematically investigated. X-ray magnetic linear dichroism measurements prove that CoO antiferromagnetic (AFM) spins can be switched into the direction orthogonal to the applied field. We find that the SMR signal is composed of two components related to either the switching of CoO AFM Neel order or the applied strong field effect. Both SMR components show a positive angular dependence. The observed positive SMR is mainly attributed to the uncompensated spins at the Pt/CoO interface.
