Machine learning is transforming many scientific fields, including computational materials science. For about two decades, scientists have been using it to make accurate yet inexpensive calculations ...

The arrangement of electrons in matter, known as the electronic structure, plays a crucial role in fundamental but also applied research such as drug design and energy storage. However, the lack of a ...

Material science, at its core, is an interdisciplinary field focusing on the discovery and design of new materials. It combines elements of physics, chemistry and engineering to understand and ...

Literature searches, simulations, and practical experiments have been part of the materials science toolkit for decades, but the last few years have seen an explosion of machine learning-driven ...