Abstract
Computers have been powering scientific discovery for decades. But this year, several developments in machine learning and quantum computing raised the bar substantially. As academic researchers exploited the advances to tackle problems in basic science, chemical companies including BASF and Dow Chemical formed alliances with computer giants such as IBM and Hewlett Packard Enterprise to capitalize on the advances for commercial applications. Machine learning refers to algorithms that enable computers to go beyond rigid programming instructions and “learn” from and implement decisions and make predictions on the basis of large sets of data. Programs for voice and face recognition, spam email filtration, and weather forecasting use such algorithms. On the chemistry front, David Baker of the University of Washington and coworkers reported using this technique to determine the three-dimensional conformations of 600 families of proteins for which structures had been unknown (Science 2017, DOI: 10.1126/science.aah4043). And an international team used
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