Small data are often used in scientific and engineering research due to the presence of
various constraints, such as time, cost, ethics, privacy, security, and technical limitations in …

Combining materials science, artificial intelligence (AI), physical chemistry, and other
disciplines, materials informatics is continuously accelerating the vigorous development of …

At present, alloys have broad application prospects in heterogeneous catalysis, due to their
various catalytic active sites produced by their vast element combinations and complex …

Abstract Structure determination of amorphous materials remains challenging, owing to the
disorder inherent to these materials. Nuclear magnetic resonance (NMR) powder …

The development of modern civil industry, energy and information technology is inseparable
from the rapid explorations of new materials. However, only a small fraction of materials …

Organic crystal structures exert a profound impact on the physicochemical properties and
biological effects of organic compounds. Quantum mechanics (QM)–based crystal structure …

The beginning and ripening of digital chemistry is analyzed focusing on the role of artificial
intelligence (AI) in an expected leap in chemical sciences to bring this area to the next …

Leveraging big data analytics and advanced algorithms to accelerate and optimize the
process of molecular and materials design, synthesis, and application has revolutionized the …

A thymol-based molecule was synthesized and characterized. The anti-proliferative activity
of molecule 4 was tested in vitro in three cancer cell lines and a healthy human cell line. The …

In material informatics, the representation of the material structure is fundamentally essential
to obtaining better prediction results, and graph representation has attracted much attention …