Density functional theory (DFT) plays a pivotal role in chemical and materials science
because of its relatively high predictive power, applicability, versatility, and computational …

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 …

Density functional theory describes matter at the quantum level, but all popular
approximations suffer from systematic errors that arise from the violation of mathematical …

Kohn–Sham Density Functional Theory (KSDFT) is the most widely used electronic structure
method in chemistry, physics, and materials science, with thousands of calculations cited …

Advances in artificial intelligence (AI) are fueling a new paradigm of discoveries in natural
sciences. Today, AI has started to advance natural sciences by improving, accelerating, and …

Machine learning models are poised to make a transformative impact on chemical sciences
by dramatically accelerating computational algorithms and amplifying insights available from …

In recent years, the use of machine learning (ML) in computational chemistry has enabled
numerous advances previously out of reach due to the computational complexity of …

Abstract Machine learning (ML) is becoming a method of choice for modelling complex
chemical processes and materials. ML provides a surrogate model trained on a reference …

The subject of this paper is the technology (the'how') of constructing machine-learning
interatomic potentials, rather than science (the'what'and'why') of atomistic simulations using …

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 …