National Science Foundation (NSF)

A team of MIT scientists has developed a machine learning-based model to calculate transition states during chemical reactions, a process which normally requires quantum computing and can take hours or even days to complete. Transition states, which inevitably occur during reactions when molecules reach a particular energy threshold, were previously calculated through quantum chemistry’s density…

MIT researchers have developed a machine learning-based technique that can rapidly calculate the structures of fleeting transition states during chemical reactions. Identifying and understanding these quasi-instantaneous moments, when molecules have collected enough energy to proceed with reaction, is crucial to fields such as catalyst design and natural system research. With traditional quantum chemistry-based techniques, it…

In a breakthrough study at MIT, researchers have used machine learning (ML) to calculate the ephemeral transition state in chemical reactions, representing a significant step forward for computational chemistry. The transition state occurs when molecules in a reaction gain energy to the point where the reaction becomes irreversible. Researchers have struggled to observe this pivotal…

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…