Chemistry

An MIT research team has developed an approach that quickly calculates the structure of transition states fundamental in chemical reactions - the fleeting and typically unobservable point that determines whether a reaction proceeds. This new machine learning-based model could assist in developing new reactions and catalysts for creating materials like fuels or drugs, and might…

During a chemical reaction, molecules gain energy until they reach what is known as the transition state — a point at which the reaction must proceed. This state is extremely short-lived and nearly impossible to observe experimentally. Its structures can be calculated using quantum chemistry techniques, but these methods are very time-consuming. Recently, a team of…

Chemical reactions reach a 'transition state' when molecules gain enough energy for the reaction to proceed. This state is brief and hard to observe experimentally. The arrangement of these transition states can be calculated through quantum chemistry, but it is highly time-consuming. Scientists at MIT have developed a faster method using machine learning which computes…

A team of researchers from the Massachusetts Institute of Technology (MIT) has developed a machine learning model that can quickly calculate the structures of transition states in chemical reactions. These fleeting moments occur when molecules have gained enough energy to proceed with a reaction, but are notoriously difficult to study due to their ephemeral nature.…

During a chemical reaction, molecules move towards a transition state, a high-energy state that dictates how the reaction will proceed. However, this transition state is difficult to predict and observe due to its fleeting nature. Traditionally, scientists use quantum chemistry methods like density functional theory to evaluate these transition states, though these calculations tend to…

MIT researchers have developed an approach based on machine learning that can calculate transition states of chemical reactions within seconds. The structures of these transition states, a temporary condition in the middle of a chemical reaction, can typically only be calculated using techniques based on quantum chemistry – a process that can be extremely time-consuming.…

A group of MIT researchers has developed a new machine learning model which rapidly calculates the structure of transition states during chemical reactions. This fleeting moment is a crucial "point of no return" in reactions. Although this transition state is vital to understanding the pathway of the reaction, it has been notoriously difficult to observe…

A team of researchers at the Massachusetts Institute of Technology (MIT) has developed a machine learning-based method to swiftly calculate the structures of transition states, crucial moments in chemical reactions. This state, at which molecules attain the necessary energy for a reaction, is important but fleetingly transient and difficult to experimentally observe. Calculating these structures…