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 ...

Imagine having a super-powered lens that uncovers hidden secrets of ultra-thin materials used in our gadgets. Research led by University of Florida engineering professor Megan Butala enables a novel ...

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 ...

Catalysts play an indispensable role in modern manufacturing. More than 80% of all manufactured products, from pharmaceuticals to plastics, rely on catalytic processes at some stage of production.

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 ...

Physics-based ML framework designs IDPs—biomolecules without fixed structures that underlie key functions and diseases such as Parkinson’s.