Ceramic materials are polycrystalline solids that are made up of metal and non-metal
elements, and inorganic crystal grains with specific crystal structures are fundamental …

The determination of mechanical properties plays a crucial role in utilizing composite
materials across multiple engineering disciplines. Recently, there has been substantial …

Artificial intelligence (AI) and machine learning (ML) have been increasingly used in
materials science to build predictive models and accelerate discovery. For selected …

There is a growing demand for the use of machine learning (ML) to derive fast-to-evaluate
surrogate models of materials properties. In recent years, a broad array of materials property …

Spectroscopy is indispensable for determining atomic configurations, chemical bondings,
and vibrational behaviours, which are crucial information for materials development. Despite …

Abstract iQSPR is an inverse molecular design algorithm based on Bayesian inference that
was developed in our previous study. Here, the algorithm is integrated in Python as a new …

Materials characterization is indispensable for materials development. In particular,
spectroscopy provides atomic configuration, chemical bonding and vibrational information …

Molecular dynamics (MD) simulation is used to analyze the mechanical properties of
polymerized and nanoscale filled rubber. Unfortunately, the computation time for a …

Interfaces, in which the atomic structures are greatly different from those in the bulk, play a
crucial role in the material properties. Therefore, determination of a central structure that is …

A major goal of computation is to optimize an objective for which a forward calculation is
possible, but no inverse solution exists. Examples include tuning parameters in a nuclear …