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UCLA computer scientist joins NSF-funded Data Chemistry Research Center

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

Based at the University of Notre-Dame, the Computer Aided Synthesis Center (C-CAS) — was recently appointed one of seven National Science Foundation Phase II Chemical Innovation Centers (CCIs).

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

C-CAS will help chemists focus on which molecules to make rather than how to make them. By reducing the time and resources needed to design and optimize synthetic pathways, the tools and protocols developed in C-CAS will provide data-driven approaches to make synthetic chemistry more predictable and efficient, as 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 position in the Department of Computational Medicine, which is affiliated with both the David Geffen School of Medicine and the Samueli School of Engineering at UCLA, will work with colleagues in computer science and engineering at the University of Notre Dame to develop machine learning models that will aid in the understanding of new chemical reactions and the discovery and development of chemical synthesis.

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