CAMBRIDGE, MA -- When chemists design new chemical reactions, one useful piece of information involves the reaction’s transition state — the point of no return from which a reaction must proceed. This ...

Predicting the conditions of chemical reactions has been a key focus of AI use in chemistry. One of the most prominent tools ...

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 ...

Many attempts have been made to harness the power of new artificial intelligence and large language models (LLMs) to try to predict the outcomes of new chemical reactions. These have had limited ...

Researchers present a new generative AI model that can simultaneously design catalyst structures and predict their performance under specific reaction conditions. CatDRX is a generative AI framework ...

During chemical reactions, atoms in the reacting substances break their bonds and re-arrange, forming different chemical ...

Computational Chemistry is the study of complex chemical problems using a combination of computer simulations, chemistry theory and information science. Also called cheminformatics, this field enables ...

Researchers have used machine learning to create a model that simulates reactive processes in organic materials and conditions. Researchers from Carnegie Mellon University and Los Alamos National ...

A ring of beads connected to tentacles A modeling study shows how chemical reactions can stimulate motion in simple systems, like the structure here—made of enzyme coated beads connected to ...