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 ...

Large language models are powering a new generation of AI agents that could transform computational chemistry from a ...

Published in ACS Catalysis on December 21, 2025, the article introduces ChemOntology, a new artificial intelligence system that rapidly explores and analyzes chemical reactions using human-like ...

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 ...

CatDRX is a generative AI framework developed at Institute of Science Tokyo, which enables the design of new chemical catalysts based on the specific chemical reactions in which they are used. The ...

Constructing complex molecules from simpler ones is pivotal for the development of pharmaceuticals, materials science, and various scientific domains. But one reaction, known as the nucleophilic ...

Scientists at Duke-NUS Medical School have developed two powerful computational tools that could transform how researchers ...

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