These transition states, which occur in the blink of an eye during chemical reactions, determine the probability and outcome of the reactions. A new AI model using the diffusion approach can quickly create transition state structures by presenting reagents in different orientations, allowing for faster and more efficient analysis.
The researchers tested the model on a variety of reactions, demonstrating its accuracy in predicting transition state structures. This innovation promises to accelerate the development of catalysts and reactions to produce fuels, drugs and other vital compounds.
Source: Ferra
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