Knowledge-reused transfer learning for molecular and materials science

Leveraging big data analytics and advanced algorithms to accelerate and optimize the process of molecular and materials design, synthesis, and application has revolutionized the field of molecular and materials science, allowing researchers to gain a deeper understanding of material properties and behaviors,leading to the development of new materials that are more efficient and reliable. However, the difficulty in constructing large-scale datasets of new molecules/materials due to the high cost of data acquisition and annotation limits the development of conventional machine learning(ML) approaches. Knowledgereused transfer learning(TL) methods are expected to break this dilemma. The application of TL lowers the data requirements for model training, which makes TL stand out in researches addressing data quality issues. In this review, we summarize recent progress in TL related to molecular and materials. We focus on the application of TL methods for the discovery of advanced molecules/materials, particularly, the construction of TL frameworks for different systems, and how TL can enhance the performance of models. In addition, the challenges of TL are also discussed.

Literature classification and its applications in condensed matter physics and materials science by natural language processing

The exponential growth of literature is constraining researchers’access to comprehensive information in related fields.While natural language processing(NLP)may offer an effective solution to literature classification,it remains hindered by the lack of labelled dataset.In this article,we introduce a novel method for generating literature classification models through semi-supervised learning,which can generate labelled dataset iteratively with limited human input.We apply this method to train NLP models for classifying literatures related to several research directions,i.e.,battery,superconductor,topological material,and artificial intelligence(AI)in materials science.The trained NLP‘battery’model applied on a larger dataset different from the training and testing dataset can achieve F1 score of 0.738,which indicates the accuracy and reliability of this scheme.Furthermore,our approach demonstrates that even with insufficient data,the not-well-trained model in the first few cycles can identify the relationships among different research fields and facilitate the discovery and understanding of interdisciplinary directions.

The materials data ecosystem： Materials data science and its role in data-driven materials discovery

Since its launch in 2011, the Materials Genome Initiative（MGI） has drawn the attention of researchers from academia,government, and industry worldwide. As one of the three tools of the MGI, the use of materials data, for the first time, has emerged as an extremely significant approach in materials discovery. Data science has been applied in different disciplines as an interdisciplinary field to extract knowledge from data. The concept of materials data science has been utilized to demonstrate its application in materials science. To explore its potential as an active research branch in the big data era, a three-tier system has been put forward to define the infrastructure for the classification, curation and knowledge extraction of materials data.

Technical Note and Brief Overview of the Materials Science and Technology along with Designing Aspects for Development of Spintronic Devices with Optimum Efficiency

One of the major challenges in designing and fabricating Spintronic devices is the choice of both, Materials and the Technology, along with understanding the intricacies of the Designing aspects. In this communication, we have attempted to briefly discuss these factors, with an aim to draw the attention of the Materials Scientists and Technologists to this serious challenge, in the direction of which, though a lot of research and development work has been done, still needs more concerted efforts to be made in order to make the Spintronic devices that can offer good efficiency for maximizing their usefulness.

Development of advanced electron tomography in materials science based on TEM and STEM

The recent developments of electron tomography（ET） based on transmission electron microscopy（TEM） and scanning transmission electron microscopy（STEM） in the field of materials science were introduced. The various types of ET based on TEM as well as STEM were described in detail, which included bright-field（BF）-TEM tomography, dark-field（DF）-TEM tomography, weak-beam dark-field（WBDF）-TEM tomography, annular dark-field（ADF）-TEM tomography, energy-filtered transmission electron microscopy（EFTEM） tomography, high-angle annular dark-field（HAADF）-STEM tomography, ADF-STEM tomography, incoherent bright field（IBF）-STEM tomography, electron energy loss spectroscopy（EELS）-STEM tomography and X-ray energy dispersive spectrometry（XEDS）-STEM tomography, and so on. The optimized tilt series such as dual-axis tilt tomography, on-axis tilt tomography, conical tilt tomography and equally-sloped tomography（EST） were reported. The advanced reconstruction algorithms, such as discrete algebraic reconstruction technique（DART）, compressed sensing（CS） algorithm and EST were overviewed. At last, the development tendency of ET in materials science was presented.

Molecular Dynamics (MD) Applications in Materials Science and Engineering and Nanotechnology

Molecular dynamics (MD) is a computer simulation technique that helps to explore the behavior and properties of molecules and atoms. MD has been used in research and development in many spaces, including materials science and engineering and nanotechnology. MD has been proven useful in topics like the nano-engineering of construction materials, correcting graphene planar defects, studying self-assembling bio-materials, and the densification, consolidation, and sintering of nanocrystalline materials.

Waste Mg alloys hydrogen production from seawater:An integrative overview of medium optimization,hydrogen-producing materials,underlying mechanisms,innovative technologies,and device development

In response to global carbon neutrality targets,there is an urgent need for large-scale,clean hydrogen production technologies to supplant fossil fuels and underpin the establishment of a‘hydrogen economy’.The prospect of large-scale on-site green hydrolysis of Mg-based materials for hydrogen production has attracted wide attention.Aiming at the problems of easy formation of inert oxide layer on its surface and the production of Mg(OH)_(2) to hinder the hydrolysis process,it is urgent to explore efficient,low-cost and green modification strategies.In this work,the green modification strategy for hydrolyzing hydrogen production of Mg-based materials was summarized,and the fast initial kinetics and high hydrogen production rate could be achieved by adjusting hydrolysis medium conditions and modifying Mg-based material.The significance of hydrolytic hydrogen production technology and device development for the realization of Mg-based hydrolytic hydrogen production was evaluated.Meanwhile,this work looks forward to the future direction of hydrogen production modification by hydrolysis of Mg-based alloy,and gradually optimizes the hydrolysis performance of industrial multi-component waste Mg alloy under the premise of green hydrogen production,and proposes the goal of efficient modification of waste Mg alloy,high-quality utilization of seawater,and low-cost and controllable hydrogen production process.

Development and application of ferrite materials for low temperature co-fired ceramic technology

Development and application of ferrite materials for low temperature co-fired ceramic （LTCC） technology are dis- cussed, specifically addressing several typical ferrite materials such as M-type barium ferrite, NiCuZn ferrite, YIG ferrite, and lithium ferrite. In order to permit co-firing with a silver internal electrode in LTCC process, the sintering temperature of ferrite materials should be less than 950 ℃. These ferrite materials are research focuses and are applied in many ways in electronics.

ENGINEERING MECHANICS AND MATERIALS RESEARCH IN THE INFORMATION TECHNOLOGY AGE

In this paper, importance of information technology research and development for economic growth and prosperity is presented. Major missio of the research for fundamental science and engineering base is discussed. Critical points of the mechanics and materials research in the 21st Century are proposed.

Composition,Processing Technology and Property of Ceramic Die Materials Containing Rare Earth Additives

Development and application of new ceramic die materials is one of the important topics in the field of die research. The composition, processing technology, mechanical property and engineering performance of the ceramic materials such as cermet, ZTA, TZP, TZP/Al2O3, TZP/TiC/Al2O3, PSZ and Sialon, etc., with rare earth yttrium, lanthanum and cerium, and so on working as additives, were investigated and analyzed in the present study. Problems existed in the research and application of rare earth ceramic die materials were discussed. Rare earth additives can effectively improve the mechanical property and engineering performance of ceramic die materials. Thus, it will have further perspectives of wider application. More attention should be paid in the future to the toughening and strengthening of the ceramic die materials, the adding forms and kinds of rare earth elements and acting mechanisms of rare earth additives in ceramic die materials.

Application and prospect of computer technology in welding materials field

This paper summarizes the application status of computer technology in welding materials field from three aspects: the CAD of welding materials, the date base system for welding materials and the expert system for welding materials .Besides, this paper explores and discusses the existing problems and the developing trend in the future.