Professor Wei Wang, the Leonard Kleinrock Term Chair in Computer Science at the UCLA Samueli School of Engineering, will bring her expertise in data science and machine learning to a major chemistry research center funded by the National Science Foundation.

Headquartered at the University of Notre Dame, the Center for Computer Assisted Synthesis (C-CAS) — was recently named one of seven Phase II National Science Foundation Centers for Chemical Innovation (CCI).

The center, which was awarded $20 million over five years to support its efforts, will leverage machine learning to expedite the way chemists solve problems in health care, materials science and energy research. A multidisciplinary team of data scientists, and computational and synthetic chemists will look to accelerate the synthesis of molecules that hold the key to solving these problems.

C-CAS will help chemists focus on which molecules should be made, rather than on how to make them. By reducing the time and resources needed to design and optimize synthetic routes, the tools and protocols developed in C-CAS will provide data-driven approaches to make synthetic chemistry more predictable and efficient because less time is spent on trial-and-error approaches. The tools developed by C-CAS will then be shared with the research community through open-source clearinghouses.

Wang, who also holds a faculty appointment in the Computational Medicine Department, which is affiliated with both the David Geffen School of Medicine and the Samueli School of Engineering at UCLA, will work with computer science and engineering colleagues at the University of Notre Dame to develop machine learning models that will aid in the understanding of new chemical reactions and in the discovery and development of chemical synthesis.

Wang is one of two UCLA faculty members who are C-CAS investigators. The other is UCLA chemistry and biochemistry professor Abigail Doyle, who holds UCLA’s Saul Winstein Chair in Organic Chemistry.