Artificial Intelligence Predicts Outcomes of Chemical Reactions

Artificial Intelligence software from IBM has employed a new method, in which the atoms are considered as letters and molecules as words. Then this method is used to translate the language to predict outcomes of organic chemical reactions, which could speed the development of new drugs.

In recent past years, scientists have been trying to teach computers how chemistry works so that computers can help to predict the results of organic chemical reactions. However, organic chemicals can be extraordinarily complex, and simulations of their behavior can prove time-consuming and inaccurate.

IBM analysts took the sort of AI Program ordinarily used to translate languages and applied it towards organic chemistry. But instead of translating English into Chinese or German, they had the same artificial intelligence technology to look at hundreds of thousands or millions of chemical reactions and had it learn the basic structure of the 'language' of organic chemistry, and then had it try to predict the outcomes of possible organic chemical reactions.

The new AI program is an artificial neural network, in which components dubbed neurons are fed data and cooperate to solve a problem, such as translating a sentence. The neural network then repeatedly adjusts the connections between its neurons and sees if these new patterns of connections are better at solving the problem. Over time, the neural net discovers which patterns are best at computing solutions, mimicking the process of learning in the human brain.

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