Machine Learning and Materials Informatics

Dear Colleagues,

Propelled by multiple big data repositories and algorithmic development, machine-learning- and deep-learning-focused methods are becoming almost indispensable for predicting novel materials and their properties, which are otherwise difficult to measure experimentally or problematic to compute accurately. These methods often rely on the use of already existing datasets to train a machine (computer) and map it to new materials or the material property of interest. Some of the earlier prediction endeavors include machine learning models for the thermodynamic, mechanical, and thermal properties of materials, such as the estimation of formation enthalpies, free energies, defect energetics, melting temperatures, mechanical properties, thermal conductivity, catalytic activity, and radiation damage resistance. Multiple global efforts are also underway to identify the states of the functional art materials, such as novel shape memory alloys, improved piezoelectrics, and novel perovskites and halide perovskites relevant to electronics and energy applications. The evolution of high-performance computing has also increased the efficiency of image-based characterization techniques, as well as complex statistical calculations. Today, high dimensional raw data can be extracted from experimental micrographs to study existing numerous nanoparticle and thin film surface properties. Data generated from sophisticated atomic-scale resolution instruments, such as atomic force, scanning, and transmission electron microscope images, are being used to train, test, and predict the shape and important characteristic features of nanomaterials. These whole new image data lead us to various powerful characterization algorithm techniques, which tremendously save experimental time and cost, thus eventually contributing to the development of materials processing research.

We are looking forward to putting together a comprehensive set of research publications aiming to highlight the latest findings in material science using machine learning and deep learning algorithms. We welcome original research articles involving material discovery, structure–property prediction, material characterization, and software development for the broader scientific community. We are seeking contributions involving the development, characterization, and simulation studies of nanomaterials, biomaterials, and electronic materials. We expect to bring awareness to the physical science and informatics communities, especially focusing on what challenges lie in the acquisition, processing, storage, and analyses of the material data sets. Novel methods for data cleaning, feature extraction, and analysis will also be considered and highlighted in this Special Issue.

Prof. Dr. Yuqing Lin
Dr. Shruba Gangopadhyay
Dr. Aniruddha Dutta
Guest Editors

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