A computational method for finding transition states in chemical reactions, greatly reducing computational costs with high reliability, has been devised. Compared to the most widely used existing ...

Chemical reactions are the breaking and forming of chemical bonds, which are fundamental to the creation of new technologies. Inevitably, discovering and developing new chemical reactions is a ...

Researchers successfully formalized human-like chemical reasoning into a machine-interpretable framework to enhance automated ...

Researchers developed a way to quickly calculate the transition state structure of a chemical reaction, using machine-learning models. During a chemical reaction, molecules gain energy until they ...

Understanding how molecules interact with metal surfaces is fundamental to catalysis and surface chemistry. However, traditional computational methods face a trade-off: achieving high accuracy often ...

CatDRX is a generative AI framework developed at Institute of Science Tokyo, which enables the design of new chemical ...

A novel computational method created at the University of Chicago aims to illuminate some of the most enigmatic materials ...

Foundation models are AI systems trained on vast amounts of data — often trillions of individual data points — and they are capable of learning new ways of modeling information and performing a range ...

Scientists at Duke-NUS Medical School have developed two powerful computational tools that could transform how researchers study the "conversations" between cells inside the body. The tools, called ...

Over the past decades, large-scale human genetic studies have identified numerous risk genes and variants associated with complex diseases and traits.