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Machine learning and AI aiding in the prediction of chemical reaction outcomes - EurekAlert
<p>There are many rules to remember when it comes to the interaction of carbon-containing (or organic) molecules. The positioning of groups on the molecule that interact with its environment, the size, shape and position of the molecule, and the molecule it is interacting with. The outcome of a given reaction can be very different depending on these factors and many more, and predicting these outcomes has proven to be quite the challenge in the chemical field. Controlling the outcome is a very necessary component of chemical synthesis, but predictions aren’t always enough. Fortunately, machine learning and artificial intelligence (AI) once again can help push progress forward by predicting the rate of a given reaction and where a given molecule is most likely to attach. Therefore, this technology can be useful in predicting what product and yield of that product can be expected.</p>
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