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 ...

Scientists at the University of California, Berkeley, have recently published work that lays the foundation for new ways of thinking about pathogen evolution. "Our research highlights that ...

Managing real-time data is crucial for technologies that help computers learn and make decisions, a field known as machine learning. In simple terms, machine learning teaches computers to find ...

Electron density prediction for a four-million-atom aluminum system using machine learning, deemed to be infeasible using traditional DFT method. × Researchers from Michigan Tech and the University of ...

If you rotate an image of a molecular structure, a human can tell the rotated image is still the same molecule, but a machine-learning model might think it is a new data point. In computer science ...

Proteins spontaneously fold into intricate three-dimensional shapes which are key to nearly every biological process. But the complexity of protein shapes makes them difficult to study. Recently, ...

A new machine-learning approach assesses the accuracy of structural models of RNA molecules. From a training set of known RNA structures, the algorithm learns the characteristic features of RNA, such ...

Researchers present ARES (Atomic Rotationally Equivariant Scorer) – a machine learning method that significantly improves the computational prediction of RNA structures over previous approaches. Like ...