Artificial Intelligence Predicts Outcomes of Chemical Reactions – IEEE Spectrum

A photo shows equations drawn on a transparent blackboard.


In the past 50 years, scientists have tried to teach computers how chemistry works so that computers can help 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.

Instead, researchers at IBM took the kind of AI program normally used to translate languages and applied it toward organic chemistry. “Instead of translating English into German or Chinese, we had the same artificial intelligence technology 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,” says study co-author Teodoro Laino at IBM Research in Zurich.

“It could achieve accuracies of up to 80 percent,” says study co-author Philippe Schwaller at IBM Research in Zurich.