Researchers overcome computational limitations to predict the starting materials of multi-step reactions using only information about the target product molecule. Researchers overcome computational ...

A team led by Guoyin Yin at Wuhan University and the Shanghai Artificial Intelligence Laboratory recently proposed a modular machine learning ...

If you follow the directions in a cake recipe, you expect to end up with a nice fluffy cake. In Idaho Falls, though, the elevation can affect these results. When baked goods don’t turn out as expected ...

Using machine learning, MIT chemical engineers have created a computational model that can predict how well any given molecule will dissolve in an organic solvent—a key step in the synthesis of nearly ...

Researchers overcome computational limitations to predict the starting materials of multi-step reactions using only information about the target product molecule. Have you ever only caught the end of ...

Computational Chemistry is the study of complex chemical problems using a combination of computer simulations, chemistry theory and information science. Also called cheminformatics, this field enables ...

As the world moves away from gas towards electricity as a greener power source, the to-do list goes beyond cars. The vast global manufacturing network that makes everything from our batteries to our ...

Researchers at the University of Illinois Urbana-Champaign have developed a new theoretical framework that could dramatically reduce the cost and complexity of predicting chemical reaction energetics ...