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Doyle part of NSF Center for Computer-Assisted Synthesis

Announcements- - By Department of Chemistry


Abigail Doyle, the A. Barton Hepburn Professor of Chemistry, is part of a National Science Foundation-supported team spanning five universities charged with creating a new generation of data chemists through their Center for Computer Assisted Synthesis (C-CAS), launched on September 1, 2019. The collaborating schools include Princeton University, the University of Notre Dame, Colorado State University, University of California, Berkeley, and University of Utah.

C-CAS combines data science and machine learning with chemistry to transform how the synthesis of complex organic molecules is planned and executed. As a result, a new generation of data chemists and machine learning scholars can be trained and educated to address complex challenges of modern synthetic chemistry.

The goal of the C-CAS is to provide academic and nonacademic researchers tools to significantly enhance the effectiveness of synthesis planning and optimization, thus allowing them to focus on “what should be made and why” and less on “how to make it”.

Both graduate and undergraduate students will participate in the Center’s research, which will also establish networking events, online workshops, and collaborations with students at other schools.

C-CAS is supported by the Centers for Chemical Innovation Program of the Division of Chemistry and will include $1.8 million in funding. Two to three centers are created each year with nine currently in existence. As a “Phase One Center,” C-CAS will run for three years and, pending the outcome, potentially be extended and considerably expanded into a “Phase Two Center.”

Learn more at the Center for Computer Assisted Synthesis website: https://ccas.nd.edu

Above adapted from “CSU professor leverages ‘Data Revolution’ to solve current issues in chemistry” story at Colorado State University.

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