School of Science

Scientists at MIT have devised a machine learning-based method that can rapidly calculate the transitional states of molecules during a chemical reaction. The transient nature of these states has made observation particularly challenging. Understanding these states is key to developing catalysts or deciphering how natural systems induce specific changes. The MIT team constructed their computational approach…

During a chemical reaction, molecules gain energy until they reach a point known as the transition state, a pivotal moment where the reaction must proceed. The structures of these states can be determined using quantum chemistry methods, but these calculations are time-intensive. To tackle this issue, a team of MIT researchers developed a machine learning-based…

During a chemical reaction, molecules gain energy until they reach a position termed the transition state. Existing at a level of energy where the reaction has no choice but to proceed, the transition state's transient nature makes it extremely difficult to observe experimentally. Its structures can be calculated using quantum chemistry-based techniques, but these are…

During a chemical reaction, molecules gain energy until they reach a transition state. This is a point from which the reaction must proceed. However, this state is brief and almost impossible to observe experimentally. Traditionally, the structures of these transition states have been calculated with methods rooted in quantum chemistry. This process is extremely time-consuming. The…

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…