We provide an introduction to Gaussian process regression (GPR) machine-learning
methods in computational materials science and chemistry. The focus of the present review …

One of the most exciting tools that have entered the material science toolbox in recent years
is machine learning. This collection of statistical methods has already proved to be capable …

Since their introduction about 25 years ago, machine learning (ML) potentials have become
an important tool in the field of atomistic simulations. After the initial decade, in which neural …

Nowadays, computer simulations have become a standard tool in essentially all fields of
chemistry, condensed matter physics, and materials science. In order to keep up with state …

Structurally disordered materials pose fundamental questions,,–, including how different
disordered phases ('polyamorphs') can coexist and transform from one phase to another …

As the quantum chemistry (QC) community embraces machine learning (ML), the number of
new methods and applications based on the combination of QC and ML is surging. In this …

Modern simulation techniques have reached a level of maturity which allows a wide range of
problems in chemistry and materials science to be addressed. Unfortunately, the application …

A lot of progress has been made in recent years in the development of atomistic potentials
using machine learning (ML) techniques. In contrast to most conventional potentials, which …

Atomic‐scale modeling and understanding of materials have made remarkable progress,
but they are still fundamentally limited by the large computational cost of explicit electronic …

We introduce a Gaussian approximation potential (GAP) for atomistic simulations of liquid
and amorphous elemental carbon. Based on a machine learning representation of the …