Classical atomistic simulation methods can handle large ... arrangement of atoms around a Cartesian grid point. The machine learning model in MALA is trained to predict the electronic structure ...

Atomic simulation plays a crucial role in understanding ... In recent years, using atomistic machine learning (ML) models to accurately representing PESs has become a common practice.

Superhydrides are materials that can store significantly more hydrogen than conventional hydrides and present a highly ...

Social scientists and economists are using analyses and algorithms to model societal adoption of new sustainable ... emerging from the revolution in Artificial Intelligence and Machine Learning.

Scientists have developed a new model for heat exchangers of heat pumps, combining strengths of numerical modeling and ...

A team led by Egbert Zojer from the Institute of Solid State Physics at Graz University of Technology (TU Graz) has now significantly improved these simulations using machine learning, which ...

An approach through Agile development and model quality simulation. The concept-development and acquisition communities have long treated artificial intelligence and machine learning (AI/ML ...