Steven A. Lopez is an Assistant Professor of Chemistry and Chemical Biology in the College of Science at the Northeastern University. He says that the Facebook and Google algorithms have been learning as much as they can about us. However, Lopez says that these algorithms can be used to find billions of molecules and catalyse important chemical reactions that are currently induced with expensive and toxic metals. He is working with a team of researchers to train machine learning algorithms to spot the molecular patterns that could help find new molecules in bulk and fast.
According to Lopez, organic molecules, particularly plastics, is the alternative to using expensive metals. Depending on their molecular structure and ability to absorb light, these plastics can be converted with chemistry to produce better materials. His aim is to find molecules with the right properties and similar structures as metal catalysts. But to attain that goal, Lopez will need to explore an enormous number of molecules. Lopez looks at it as an enormous number of possibilities in a vast ocean made up of billions of unexplored molecules. Thus, it is practically impossible to navigate.
Hence, Lopez is leading a team, supported by a grant from the National Science Foundation, which includes research from Tufts University, Washington University in St. Louis, Drexel University, and Colorado School of Mines. The team is using an open-access database of organic molecules called VERDE materials DB, which Lopez and colleagues recently published, to improve their algorithms and find more useful molecules. The database will also register newly found molecules, and can serve as a data hub of information for researchers across several different domains. The algorithms will let scientists use computational resources more efficiently. After molecules of interest are found, researchers will reconstruct the algorithm to find more similar groups of molecules.
“Maybe we’ll find out through this analysis that we have something really at the edge of what we call the ocean, and that we can expand this ocean out a bit more in that region”, says Lopez.
Shahjadi Jemim Rahman