Chemical Reaction

Chemical reactions, the fundamental processes of molecular transformations, are being intensely studied using machine learning to predict reaction outcomes and elucidate mechanisms. Current research focuses on developing accurate and interpretable models, employing architectures like graph neural networks, optimal transport methods, and diffusion models, to predict reaction pathways, transition states, and even generate physically plausible robotic reactions. These advancements are improving the efficiency and accuracy of reaction prediction, accelerating chemical discovery, and enabling more sophisticated simulations of complex chemical processes.